Details of the Drug

General Information of Drug (ID: DM52ITO)

Drug Name

NI-57

Synonyms

CHEMBL3752151; 1883548-89-7; 4-Cyano-~{n}-(1,3-Dimethyl-2-Oxidanylidene-Quinolin-6-Yl)-2-Methoxy-Benzenesulfonamide; GTPL8573; SCHEMBL17560720; MolPort-039-101-322; NI 57; EX-A1876; BDBM50157570; ZINC254286814; AKOS027470204; NCGC00483115-01; NI-57, > HY-19537; CS-0015636; 4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide; 4-cyano-N-(1,3-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)-2-methoxybenzenesulfonamide

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)

383.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H17N3O4S
IUPAC Name: 4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide
Canonical SMILES: CC1=CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C=C3)C#N)OC)N(C1=O)C
InChI: InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 91827373
TTD ID: D0O6XT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and PHD finger containing 1 (BRPF1)	TTT46BN	BRPF1_HUMAN	Inhibitor	[2]
Bromodomain and PHD finger containing 3 (BRPF3)	TT1CHFI	BRPF3_HUMAN	Inhibitor	[3]
Bromodomain-containing protein 1 (BRD1)	TTT09OB	BRD1_HUMAN	Inhibitor	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8573).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2730).
3	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2731).
4	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2724).