Romidepsin
(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
Molecular Identity
Romidepsin
(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
PubChem CID: 5352062
Romidepsin is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a heterocyclic antibiotic, a cyclodepsipeptide and an organic disulfide.
2D Structure
Properties
C24H36N4O6S2
Molecular Formula
540.70
Molecular Weight
g/mol
540.2076
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
193
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
905
Complexity
SMILES
Canonical SMILES
SMILES: CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)CIsomeric SMILES
SMILES: C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)CSynonyms(20)
RomidepsinIstodax128517-07-7ChromadaxFK228Antibiotic FR 901228FK-228romidepsinaromidepsineFR-901228NSC-630176romidepsinum(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentoneCX3T89XQBKCHEBI:61080
Data from PubChem (NCBI)
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