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ethyl 4-(5-methyl-4-phenylthiazol-2-yl)benzoate

ID: ALA4226012

Chembl Id: CHEMBL4226012

PubChem CID: 71568951

Max Phase: Preclinical

Molecular Formula: C19H17NO2S

Molecular Weight: 323.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1ccc(-c2nc(-c3ccccc3)c(C)s2)cc1

Standard InChI: InChI=1S/C19H17NO2S/c1-3-22-19(21)16-11-9-15(10-12-16)18-20-17(13(2)23-18)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3

Standard InChI Key: GXKUABMTGNPJTO-UHFFFAOYSA-N

Parent:

ALA4226012
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate

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: 323.42	Molecular Weight (Monoisotopic): 323.0980	AlogP: 4.96	#Rotatable Bonds: 4
Polar Surface Area: 39.19	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.09	CX LogP: 5.70	CX LogD: 5.70
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.64	Np Likeness Score: -1.26

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]

Source(1):