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Lyngbyastatin 7

AlkaPlorer ID: AK027959

Synonym: None

IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide

Structure

SMILES: C/C=C1\N=C(O)[C@@H](N=C(O)[C@H](CCC(=N)O)N=C(O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)N=C1O

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InChI: InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+/m1/s1

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InChIKey: DZIGKKCSWPSVIO-SWEGFNRNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Lyngbya Oscillatoriaceae Oscillatoriales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 947.1

TPSA？: 314.41

MolLogP？: 5.971570000000005

Number of H-Donors: 9

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens BEAS-2B Activity nan None 10.1021/acsmedchemlett.9b00473
Homo sapiens BEAS-2B EC50 20.0 nM 10.1021/acsmedchemlett.9b00473
Homo sapiens Kallikrein 7 FC 1.6 None 10.1016/j.bmc.2020.115756
Homo sapiens Kallikrein 7 IC50 3.1 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase FC 1.5 None 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 0.85 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 23.0 nM 10.1021/jm3017305
Homo sapiens Leukocyte elastase IC50 28.0 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 29.0 nM 10.1021/acsmedchemlett.9b00473
Sus scrofa Pancreatic elastase IC50 2500.0 nM 10.1021/np8002172
None ADMET Stability nan % 10.1021/acsmedchemlett.9b00473
None ADMET T1/2 2.0 hr 10.1021/acsmedchemlett.9b00473
None Unchecked Activity nan None 10.1021/np0702436
None Unchecked IC50 8.3 nM 10.1021/np0702436
None Unchecked IC50 8.3 nM 10.1021/np8002172
None Unchecked IC50 30.0 nM 10.1021/jm3017305
None Unchecked IC50 314.0 nM 10.1021/jm3017305
None Unchecked IC50 2000.0 nM 10.1021/jm3017305
None Unchecked IC50 2500.0 nM 10.1021/np0702436
None Unchecked IC50 30000.0 nM 10.1021/np8002172

Metabolism Information