Details of the Drug

General Information of Drug (ID: DMQETUY)

Drug Name

N'-(phenylsulfonyl)quinoline-6-carbohydrazide

Synonyms

CHEMBL437697; SCHEMBL6235703; YPRPLJAGGWUKMX-UHFFFAOYSA-N; BDBM50172936; N''-(phenylsulfonyl)quinoline-6-carbohydrazide; Quinoline-6-carboxylic acid 2-(phenylsulfonyl)hydrazide

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)

327.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H13N3O3S
IUPAC Name: N'-(benzenesulfonyl)quinoline-6-carbohydrazide
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC3=C(C=C2)N=CC=C3
InChI: InChI=1S/C16H13N3O3S/c20-16(13-8-9-15-12(11-13)5-4-10-17-15)18-19-23(21,22)14-6-2-1-3-7-14/h1-11,19H,(H,18,20)
InChIKey: YPRPLJAGGWUKMX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9967156
TTD ID: D0W0FI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Branched-chain-amino-acid transaminase 2 (BCAT2)	TTF9OQ6	BCAT2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases. Bioorg Med Chem Lett. 2006 May 1;16(9):2337-40.