Details of the Drug

General Information of Drug (ID: DMX4DT7)

Drug Name

NSC 665564

Synonyms

NSC665564; AC1L8ESN; AC1Q27AK; SCHEMBL763427; CHEMBL2000628; NSC-665564; NCS-665564; NCI60_022625; 1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone; 1-(6-bromo-1-phenyl-1,3,4,9-tetrahydro-2H-

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)

369.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H17BrN2O
IUPAC Name: 1-(6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
Canonical SMILES: CC(=O)N1CCC2=C(C1C3=CC=CC=C3)NC4=C2C=C(C=C4)Br
InChI: InChI=1S/C19H17BrN2O/c1-12(23)22-10-9-15-16-11-14(20)7-8-17(16)21-18(15)19(22)13-5-3-2-4-6-13/h2-8,11,19,21H,9-10H2,1H3
InChIKey: CBMFCUHTQKAALP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 380161
TTD ID: D07TKG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification of a novel inhibitor (NSC 665564) of dihydroorotate dehydrogenase with a potency equivalent to brequinar. Biochem Biophys Res Commun. 1996 Jun 25;223(3):654-9.