4-(5-methyl-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)thiazol-2-yl)benzoic acid

ID: ALA4224900

Chembl Id: CHEMBL4224900

PubChem CID: 71571262

Max Phase: Preclinical

Molecular Formula: C25H27NO2S

Molecular Weight: 405.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C25H27NO2S/c1-15-21(26-22(29-15)16-6-8-17(9-7-16)23(27)28)18-10-11-19-20(14-18)25(4,5)13-12-24(19,2)3/h6-11,14H,12-13H2,1-5H3,(H,27,28)

Standard InChI Key:  YRZNHBLQJUPPIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4224900

   4-[5-Methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid

Molecule Features

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

Calculated Properties

Molecular Weight: 405.56

Molecular Weight (Monoisotopic): 405.1763

AlogP: 6.83

#Rotatable Bonds: 3

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: 2.08

CX LogP: 7.51

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.45

References

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

Source(1):

• Scientific Literature