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]
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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
TTD ID: D0R2YN

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.