Details of the Drug

General Information of Drug (ID: DMJAO6Z)

Drug Name

NSC-12999

Synonyms

CHEMBL495567; NSC-12999; AC1L8UK1; ZINC4366490; BDBM50265443; 6-chloro-2-methoxy-N-pyridin-3-ylacridin-9-amine; 6-chloro-2-methoxy-N-(3-pyridyl)acridin-9-amine

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)

335.8

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H14ClN3O
IUPAC Name: 6-chloro-2-methoxy-N-pyridin-3-ylacridin-9-amine
Canonical SMILES: COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CN=CC=C4
InChI: InChI=1S/C19H14ClN3O/c1-24-14-5-7-17-16(10-14)19(22-13-3-2-8-21-11-13)15-6-4-12(20)9-18(15)23-17/h2-11H,1H3,(H,22,23)
InChIKey: LUUDYHCKONVRQY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 408350
TTD ID: D00ZPJ

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	Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.