Molecule

None

AlkaPlorer ID: AK322823

Synonym: None

IUPAC Name: (4S)-5-[2-[(2S,3R)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[2-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-2-hydroxyethyl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-4-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-5-hydroxypentanoic acid

Structure

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](C)N=C(O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCCNC(=N)N)C(=N)O)C(C)C

InChI: InChI=1S/C149H226N40O45/c1-17-76(10)119(146(232)167-80(14)126(212)175-104(60-86-63-159-91-36-25-24-35-89(86)91)136(222)177-100(56-73(4)5)137(223)186-117(74(6)7)144(230)174-93(37-26-28-52-150)128(214)160-65-110(197)168-92(122(154)208)39-30-54-158-149(155)156)188-138(224)102(57-83-31-20-18-21-32-83)178-133(219)98(47-51-115(204)205)173-132(218)94(38-27-29-53-151)170-124(210)78(12)164-123(209)77(11)166-131(217)97(44-48-109(153)196)169-111(198)66-161-130(216)96(46-50-114(202)203)172-134(220)99(55-72(2)3)176-135(221)101(59-85-40-42-88(195)43-41-85)179-141(227)106(68-190)182-143(229)108(70-192)183-145(231)118(75(8)9)187-140(226)105(62-116(206)207)180-142(228)107(69-191)184-148(234)121(82(16)194)189-139(225)103(58-84-33-22-19-23-34-84)181-147(233)120(81(15)193)185-112(199)67-162-129(215)95(45-49-113(200)201)171-125(211)79(13)165-127(213)90(152)61-87-64-157-71-163-87/h18-25,31-36,40-43,63-64,71-82,90,92-108,117-121,159,190-195H,17,26-30,37-39,44-62,65-70,150-152H2,1-16H3,(H2,153,196)(H2,154,208)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,209)(H,165,213)(H,166,217)(H,167,232)(H,168,197)(H,169,198)(H,170,210)(H,171,211)(H,172,220)(H,173,218)(H,174,230)(H,175,212)(H,176,221)(H,177,222)(H,178,219)(H,179,227)(H,180,228)(H,181,233)(H,182,229)(H,183,231)(H,184,234)(H,185,199)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,155,156,158)/t76-,77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1

InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N

Reference

PubChem CID: 101933572

CAS: 107444-51-9

NPASS: NPC479128

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hoplobatrachus occipitalis	Hoplobatrachus	Dicroglossidae	Anura	Amphibia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 3297.6819999999907

TPSA？: 1488.28

MolLogP？: 12.468809999999992

Number of H-Donors: 51

Number of H-Acceptors: 46

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cholecystokinin A receptor	EC50	nan	None	10.1016/j.ejmech.2022.114214
Homo sapiens	Cholecystokinin B receptor	EC50	nan	None	10.1016/j.ejmech.2022.114214
Homo sapiens	Dipeptidyl peptidase IV	Activity	11.0	%	10.1016/j.bmc.2008.07.019
Homo sapiens	Dipeptidyl peptidase IV	T1/2	0.01667	hr	10.1016/j.bmc.2011.06.032
Homo sapiens	Dipeptidyl peptidase IV	T1/2	0.03333	hr	10.1016/j.bmc.2017.09.029
Homo sapiens	Dipeptidyl peptidase IV	T1/2	0.03333	hr	10.1021/jm400423p
Homo sapiens	Dipeptidyl peptidase IV	T1/2	0.3	hr	10.1021/jm400423p
Homo sapiens	Glucagon-like peptide 1 receptor	Activity	nan	None	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.0009	nM	10.1021/acs.jmedchem.7b00174
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.001585	nM	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.0033	nM	10.1021/jm4017448
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.006	nM	10.1021/acsmedchemlett.2c00217
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.044	nM	10.1021/acs.jmedchem.7b00787
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.05012	nM	10.1021/acs.jmedchem.8b00435
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.084	nM	10.1016/j.ejmech.2022.114214
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.35	nM	10.1021/jm400423p
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.4	nM	10.1016/j.bmcl.2004.06.066
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	1.0	nM	10.1021/jm8008579
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	3.981	nM	10.1021/acs.jmedchem.8b00435
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	7.943	nM	10.1021/acs.jmedchem.8b00435
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	15.4	nM	10.1016/j.bmcl.2004.06.066
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	25.12	nM	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	100.0	nM	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	794.33	nM	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	100.0	%	10.1016/j.bmcl.2004.06.066
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	100.0	%	10.1021/acs.jmedchem.8b00435
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	0.14	nM	10.1016/j.bmcl.2004.06.066
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	1.5	nM	10.1021/jm400423p
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	1.9	nM	10.1021/jm8008579
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	7.943	nM	10.1021/acs.jmedchem.2c00653
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	14.0	nM	10.1016/j.bmcl.2004.06.066
Homo sapiens	Glucagon receptor	EC50	0.001	nM	10.1021/acs.jmedchem.7b00174
Homo sapiens	Homo sapiens	T1/2	0.03333	hr	10.1021/jm8008579
Mus musculus	Glucagon-like peptide 1 receptor	Activity	16.46	%	None
Mus musculus	Glucagon-like peptide 1 receptor	EC50	0.0009	nM	10.1021/acs.jmedchem.7b00174
Mus musculus	Glucagon receptor	EC50	10000.0	nM	10.1021/acs.jmedchem.7b00174
Mus musculus	Mus musculus	Activity	7.68	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	8.08	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	9.83	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	12.1	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	13.48	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	17.12	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	18.02	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	23.27	mmol/L	10.1016/j.bmc.2008.07.019
Mus musculus	Mus musculus	Activity	30.0	%	10.1021/jm400423p
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jmedchem.2c00653
Mus musculus	Mus musculus	Activity	nan	None	10.1021/jm400423p
Sus scrofa	Dipeptidyl peptidase IV	Stability	nan	%	10.1021/jm400423p
Sus scrofa	Trypsin	Stability	nan	%	10.1021/jm400423p
None	ADMET	Drug uptake	nan	None	10.1021/acs.jmedchem.2c00653
None	ADMET	Stability	nan	%	10.1021/jm400423p
None	Unchecked	Activity	3.14	ng	10.1021/acs.jnatprod.6b00494
None	Unchecked	Activity	3.3	ng	10.1021/acs.jnatprod.5b00843
None	Unchecked	Activity	25.0	%	10.1021/acs.jmedchem.2c00653
None	Unchecked	Activity	nan	None	10.1021/acs.jmedchem.2c00653
None	Unchecked	EC50	0.003	nM	10.1021/acsmedchemlett.2c00217