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4-(5-methyl-4-phenylthiazol-2-yl)benzoic acid

ID: ALA4226389

Chembl Id: CHEMBL4226389

PubChem CID: 60729785

Max Phase: Preclinical

Molecular Formula: C17H13NO2S

Molecular Weight: 295.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1

Standard InChI: InChI=1S/C17H13NO2S/c1-11-15(12-5-3-2-4-6-12)18-16(21-11)13-7-9-14(10-8-13)17(19)20/h2-10H,1H3,(H,19,20)

Standard InChI Key: ASPYFAJZIQOSKV-UHFFFAOYSA-N

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 295.36	Molecular Weight (Monoisotopic): 295.0667	AlogP: 4.48	#Rotatable Bonds: 3
Polar Surface Area: 50.19	Molecular Species: ACID	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.85	CX Basic pKa: 2.08	CX LogP: 4.88	CX LogD: 1.75
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.77	Np Likeness Score: -1.17

1. Haffez H, Chisholm DR, Tatum NJ, Valentine R, Redfern C, Pohl E, Whiting A, Przyborski S.. (2018) Probing biological activity through structural modelling of ligand-receptor interactions of 2,4-disubstituted thiazole retinoids., 26 (8): [PMID:29439915] [10.1016/j.bmc.2018.02.002]

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