Details of the Drug

General Information of Drug (ID: DMPJQZG)

Drug Name

NSC-645809

Synonyms

XF-02; NSC-645809; C-1311; Imidacrine; Symadex; CHEMBL3545337; XJYNBZQTAZDMHZ-UHFFFAOYSA-N; Imidazoacridone dihydrocheloride hydrate; 138154-55-9; 5-((2-(diethylamino)ethyl)amino)-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-one dihydrochloride hydrate

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

350.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H22N4O2
IUPAC Name: 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
Canonical SMILES: CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O
InChI: InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
InChIKey: CUNDRHORZHFPLY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132127
CAS Number: 138154-39-9
UNII: CV71VTP0VN
DrugBank ID: DB13668
TTD ID: D07JTD
VARIDT ID: DR01459

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 2 (NQO2)	TTJLP0R	NQO2_HUMAN	Inhibitor	[2]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Role of human UDP-glucuronosyltransferases in the biotransformation of the triazoloacridinone and imidazoacridinone antitumor agents C-1305 and C-1311: highly selective substrates for UGT1A10. Drug Metab Dispos. 2012 Sep;40(9):1736-43.
2	Imidazoacridin-6-ones as novel inhibitors of the quinone oxidoreductase NQO2. Bioorg Med Chem Lett. 2010 May 1;20(9):2832-6.
3	C421 allele-specific ABCG2 gene amplification confers resistance to the antitumor triazoloacridone C-1305 in human lung cancer cells. Biochem Pharmacol. 2007 Jun 30;74(1):41-53.