Details of the Drug

General Information of Drug (ID: DMN6IV2)

Drug Name

2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid

Synonyms

CHEMBL603459; 2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid; SCHEMBL5056681; BDBM50309282

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): 1

Molecular Weight (mw)

385.5

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H19NO2S
IUPAC Name: 2-(2-benzhydryl-4-phenyl-1,3-thiazol-5-yl)acetic acid
Canonical SMILES: C1=CC=C(C=C1)C2=C(SC(=N2)C(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)O
InChI: InChI=1S/C24H19NO2S/c26-21(27)16-20-23(19-14-8-3-9-15-19)25-24(28-20)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,22H,16H2,(H,26,27)
InChIKey: GSFLUFCQJVKCFD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor 2 (PTGDR2)	TTQDMX5	PD2R2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Prostaglandin D2 receptor 2 (PTGDR2)	DTT	PTGDR2	6.11E-02	-0.15	-0.25

Molecular Expression Atlas (MEA)

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References

1	Novel selective thiazoleacetic acids as CRTH2 antagonists developed from in silico derived hits. Part 2. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1181-5.