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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

619.1

Logarithm of the Partition Coefficient

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

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	[2]

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Molecular Interaction Atlas (MIA)

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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)

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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	ABT-299, a novel PAF antagonist, attenuates multiple effects of endotoxemia in conscious rats. Shock. 1996 Aug;6(2):112-7.