Details of the Drug

General Information of Drug (ID: DMHQK54)

Drug Name

PMID24440480C3

Synonyms

99573-25-8; ACMC-20m2v2; GTPL8682; CTK3F1142; DTXSID60617875; BDBM50447757; AKOS030554829; SR-02000001193; SR-02000001140; SR-02000001193-1; SR-02000001140-2

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

251.24

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H9N3O2
IUPAC Name: 7-amino-2-pyridin-2-ylquinoline-5,8-dione
Canonical SMILES: C1=CC=NC(=C1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N
InChI: InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 21771691
CAS Number: 99573-25-8
TTD ID: D01FNC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peptidyl arginine deiminase type III (PADI3)	TTSCHFW	PADI3_HUMAN	Inhibitor	[1]
Peptidyl arginine deiminase type IV (PADI4)	TTQHAXM	PADI4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Insights into the mechanism of streptonigrin-induced protein arginine deiminase inactivation. Bioorg Med Chem. 2014 Feb 15;22(4):1362-9.