Details of the Drug

General Information of Drug (ID: DMBH5G3)

Drug Name

KT2-962

Synonyms

3-[4-(4-Chlorophenylsulfonamido)butyl]-6-isopropylazulene-1-sulfonic acid sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	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

518

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C23H25ClNNaO5S2
IUPAC Name: sodium;3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-sulfonate
Canonical SMILES: CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1.[Na+]
InChI: InChI=1S/C23H26ClNO5S2.Na/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20;/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKey: QIBQVFYOTMPEIP-UHFFFAOYSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Thrombosis

ICD Disease Classification

DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thromboxane A2 receptor (TBXA2R)	DTT	TBXA2R	2.78E-04	-0.11	-0.31

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002792)
2	Azulene derivatives as TXA2/PGH2 receptor antagonists--II. Synthesis and biological activity of 6-mono- and 6-dihydroxylated-isopropylazulenes. Bioorg Med Chem. 1996 Apr;4(4):575-91.