Details of the Drug

General Information of Drug (ID: DM98VFW)

Drug Name

A-286982

Synonyms

A-286982; 280749-17-9; UNII-5I8WFS075A; A 286982; CHEMBL19677; 5I8WFS075A; C24H27N3O4S; (2E)-1-(4-Acetyl-1-piperazinyl)-3-[4-[[2-(1-methylethyl)phenyl]thio]-3-nitrophenyl]-2-propen-1-one; SCHEMBL5829786; GTPL6592; SCHEMBL12063498; AOB1772; SYN5060; MolPort-023-277-110; ZINC602716; BDBM50092956; AKOS024458044; API0010263; Piperazine, 1-acetyl-4-((2E)-3-(4-((2-(1-methylethyl)phenyl)thio)-3-nitrophenyl)-1-oxo-2-propenyl)-; (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one; AS-16426

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)

453.6

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H27N3O4S
IUPAC Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
Canonical SMILES: CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)/C=C/C(=O)N3CCN(CC3)C(=O)C)[N+](=O)[O-]
InChI: InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N

Cross-matching ID

PubChem CID: 9846729
CAS Number: 280749-17-9
TTD ID: D07XCA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ICAM1 messenger RNA (ICAM1 mRNA)	TTA1L39	ICAM1_HUMAN	Inhibitor	[2]
Integrin alpha-L (ITGAL)	TT48WR6	ITAL_HUMAN	Inhibitor	[2]
Integrin beta-2 (ITGB2)	TTIJWR7	ITB2_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Integrin alpha-L (ITGAL)	DTT	ITGAL	1.20E-33	0.79	2.12

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 6592).
2	Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5269-73.
3	Novel p-arylthio cinnamides as antagonists of leukocyte function-associated antigen-1/intracellular adhesion molecule-1 interaction. 2. Mechanism o... J Med Chem. 2001 Apr 12;44(8):1202-10.