Details of the Drug

General Information of Drug (ID: DMYMB4A)

Drug Name
NSC-122427
Synonyms NSC-122427; CHEMBL583989; 4-(4-(5-oxothiophen-2(5H)-ylidene)hexan-3-yl)phenyl acetate; NSC122427; AC1O0LAU; BDBM50298487; [4-[(4Z)-4-(5-oxothiophen-2-ylidene)hexan-3-yl]phenyl] acetate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H20O3S
IUPAC Name
[4-[(4Z)-4-(5-oxothiophen-2-ylidene)hexan-3-yl]phenyl] acetate
Canonical SMILES
CCC(C1=CC=C(C=C1)OC(=O)C)/C(=C\\2/C=CC(=O)S2)/CC
InChI
InChI=1S/C18H20O3S/c1-4-15(16(5-2)17-10-11-18(20)22-17)13-6-8-14(9-7-13)21-12(3)19/h6-11,15H,4-5H2,1-3H3/b17-16-
InChIKey
CYZIBHGLFHMMJY-MSUUIHNZSA-N
Cross-matching ID
PubChem CID
5994480
ChEBI ID
CHEMBL583989
TTD ID
D0R2YN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors. Eur J Med Chem. 2009 Oct;44(10):4121-7.