Details of the Drug

General Information of Drug (ID: DM8GZAS)

Drug Name
ABT-299
Synonyms A-85783
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Discontinued in Phase 1 [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 619.1
Topological Polar Surface Area Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C32H28ClFN4O4S
IUPAC Name
[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl acetate;chloride
Canonical SMILES
CC(=O)OC[N+]1=CC=CC(=C1)[C@@H]2N3C=CC(=C3CS2)C(=O)C4=CN(C5=C4C=CC(=C5)C6=CC=C(C=C6)F)C(=O)N(C)C.[Cl-]
InChI
InChI=1S/C32H28FN4O4S.ClH/c1-20(38)41-19-35-13-4-5-23(16-35)31-36-14-12-26(29(36)18-42-31)30(39)27-17-37(32(40)34(2)3)28-15-22(8-11-25(27)28)21-6-9-24(33)10-7-21;/h4-17,31H,18-19H2,1-3H3;1H/q+1;/p-1/t31-;/m1./s1
InChIKey
NKIONDJYXPXFFL-JSSVAETHSA-M
Cross-matching ID
PubChem CID
9830503
CAS Number
161395-35-3
TTD ID
D07SGB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor receptor (PTAFR) TTQL5VC PTAFR_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Sepsis
ICD Disease Classification 1G40-1G41
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-activating factor receptor (PTAFR) DTT PTAFR 3.53E-02 0.33 2.12
Molecular Expression Atlas (MEA) 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: 1849).
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005514)
3 ABT-299, a novel PAF antagonist, attenuates multiple effects of endotoxemia in conscious rats. Shock. 1996 Aug;6(2):112-7.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
6 Amino acid residues critical for endoplasmic reticulum export and trafficking of platelet-activating factor receptor. J Biol Chem. 2010 Feb 19;285(8):5931-40.
7 Anti-inflammatory activities of LDP-392, a dual PAF receptor antagonist and 5-lipoxygenase inhibitor. Pharmacol Res. 2001 Sep;44(3):213-20.
8 Lexipafant and acute pancreatitis: a critical appraisal of the clinical trials.Eur J Surg.2002;168(4):215-9.
9 Effects of YM264, a novel PAF antagonist, on puromycin aminonucleoside-induced nephropathy in the rat. Biochem Biophys Res Commun. 1991 Apr 30;176(2):781-5.
10 The intestinal anti-inflammatory effect of dersalazine sodium is related to a down-regulation in IL-17 production in experimental models of rodent colitis. Br J Pharmacol. 2012 February; 165(3): 729-740.
11 Clinical pipeline report, company report or official report of 60 Degrees Pharmaceuticals.
12 Sch 37370: a new drug combining antagonism of platelet-activating factor (PAF) with antagonism of histamine. Agents Actions Suppl. 1991;34:313-21.
13 Biochemical and pharmacological activities of SR 27417, a highly potent, long-acting platelet-activating factor receptor antagonist. J Pharmacol Exp Ther. 1991 Oct;259(1):44-51.