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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323580

Synonym: None

IUPAC Name: (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

Structure

SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(O)=N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](N=C(O)[C@@H](NC)C(C)C)C(C)C

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InChI: InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1

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InChIKey: DASWEROEPLKSEI-UIJRFTGLSA-N

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Reference

PubChem CID: 11542188

CAS: 474645-27-7

NPASS: NPC483764

Source

Species Genus Family Order Class Phylum Kingdom Domain
Macaranga tanarius Macaranga Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 717.993

TPSA？: 156.52

MolLogP？: 5.210400000000005

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 EC50 0.5 nM 10.1021/acs.jnatprod.7b00409
Homo sapiens A549 IC50 0.59 nM 10.1016/j.ejmech.2013.06.037
Homo sapiens A549 IC50 1.3 nM 10.1016/j.bmc.2018.02.011
Homo sapiens BT-474 GI50 0.22 nM 10.1021/jm501649k
Homo sapiens BXPC-3 GI50 1.39 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens BXPC-3 GI50 1.39 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens BXPC-3 GI50 1.39 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens CWR22R Activity nan None 10.1021/acs.jmedchem.1c01157
Homo sapiens CWR22R CC50 1.44 nM 10.1021/acs.jmedchem.1c01157
Homo sapiens DU-145 GI50 0.418 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens DU-145 GI50 0.418 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens DU-145 GI50 0.418 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens DU-145 IC50 0.55 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens DU-145 IC50 0.62 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens HEK-293T IC50 0.068 nM 10.1021/acs.jnatprod.1c00100
Homo sapiens HeLa IC50 1.0 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens HeLa IC50 1.1 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens Hepatocyte CL 3.0 mL.min-1.g-1 10.1021/jm501649k
Homo sapiens HGC-27 IC50 7.18 nM 10.1016/j.ejmech.2022.114617
Homo sapiens KB IC50 0.19 nM 10.1016/j.ejmech.2013.06.037
Homo sapiens KM-20L2 GI50 0.599 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens KM-20L2 GI50 0.599 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens KM-20L2 GI50 0.599 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens Liver microsome CL 24.0 mL.min-1.g-1 10.1021/jm501649k
Homo sapiens LNCaP IC50 0.71 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens LNCaP IC50 0.79 nM 10.1021/acs.jmedchem.2c01423
Homo sapiens MCF7 GI50 0.404 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens MCF7 GI50 0.404 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens MCF7 GI50 0.404 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens MDA-MB-231 IC50 0.25 nM 10.1016/j.ejmech.2013.06.037
Homo sapiens MDA-MB-361 GI50 0.49 nM 10.1021/jm501649k
Homo sapiens MES-SA IC50 0.096 nM 10.1021/acs.jnatprod.1c00100
Homo sapiens MES-SA/Dx5 IC50 88.19 nM 10.1021/acs.jnatprod.1c00100
Homo sapiens MKN-45 Activity 602.1 mm3 10.1016/j.ejmech.2022.114617
Homo sapiens MKN-45 Activity nan None 10.1016/j.ejmech.2022.114617
Homo sapiens MKN-45 IC50 10.7 nM 10.1016/j.ejmech.2022.114617
Homo sapiens NCI-H460 GI50 0.683 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens NCI-H460 GI50 0.683 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens NCI-H460 GI50 0.683 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens NCI-H524 IC50 3.7 nM 10.1021/acs.jmedchem.8b02036
Homo sapiens NCI-N87 GI50 0.54 nM 10.1021/jm501649k
Homo sapiens NUGC-4 Activity 28.75 None 10.1016/j.ejmech.2022.114617
Homo sapiens NUGC-4 IC50 10.97 nM 10.1016/j.ejmech.2022.114617
Homo sapiens PC-3 Activity nan None 10.1021/acs.jmedchem.1c01157
Homo sapiens PC-3 CC50 0.97 nM 10.1021/acs.jmedchem.1c01157
Homo sapiens SF-268 GI50 0.432 nM 10.1021/acs.jnatprod.6b01006
Homo sapiens SF-268 GI50 0.432 nM 10.1021/acs.jnatprod.7b00237
Homo sapiens SF-268 GI50 0.432 nM 10.1021/acs.jnatprod.7b00352
Homo sapiens SK-OV-3 IC50 0.66 nM 10.1016/j.bmc.2018.02.011
Homo sapiens U-87 MG EC50 0.2 nM 10.1021/acs.jnatprod.7b00409
Mus musculus L1210 IC50 2.1 nM 10.1016/j.bmc.2018.02.011
Mus musculus Lewis lung carcinoma cell line FC 1.5 None 10.1016/j.ejmech.2013.06.037
None ADMET Activity 0.1 mg kg-1 10.1021/acs.jmedchem.1c01157
None ADMET Activity 0.29 mg kg-1 10.1021/acs.jmedchem.1c01157
None ADMET Activity nan None 10.1021/acs.jmedchem.1c01157
None ADMET Activity nan None 10.1021/acs.jmedchem.2c01423
None NON-PROTEIN TARGET Activity nan None 10.1016/j.ejmech.2013.06.037
None No relevant target permeability 0.079 10'-6 cm/s 10.1016/j.bmc.2018.02.011

Metabolism Information