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Didemnin A

AlkaPlorer ID: AK007217

Synonym: None

IUPAC Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide

Structure

SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O

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InChI: InChI=1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30-,31+,34+,35-,36-,37-,38-,40+,41-,43-/m0/s1

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InChIKey: XQZOGOCTPKFYKC-VSZULPIASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Trididemnum solidum Trididemnum Didemnidae Aplousobranchia Ascidiacea Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 943.193

TPSA？: 239.08

MolLogP？: 2.705700000000013

Number of H-Donors: 5

Number of H-Acceptors: 13

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 12.0 nM 10.1021/acs.jmedchem.0c01746
Homo sapiens HCT-116 IC50 32.0 nM 10.1021/np100846s
Homo sapiens HT-29 IC50 20.0 nM 10.1021/acs.jmedchem.0c01746
Homo sapiens SK-MEL-28 IC50 20.0 nM 10.1021/acs.jmedchem.0c01746
Mus musculus L1210 IC50 0.014 ug.mL-1 10.1021/np50070a001
Mus musculus L1210 ID50 0.002 ug ml-1 10.1021/np50055a001
Mus musculus P388 Activity 100.0 % 10.1021/np50055a001
Mus musculus P388 IC50 10.0 nM 10.1021/acs.jmedchem.0c01746
Mus musculus P388 IC50 400.0 nM 10.1021/acs.jmedchem.0c01746
Mus musculus P388 IC50 1000.0 nM 10.1021/acs.jmedchem.0c01746
Mus musculus P388 IC50 nan None 10.1021/acs.jmedchem.0c01746
None Unchecked IC50 400.0 nM 10.1021/acs.jmedchem.0c01746

Metabolism Information