3-(4-(4-hydroxyphenyl)thiazol-2-ylamino)benzoic acid

ID: ALA549667

Chembl Id: CHEMBL549667

PubChem CID: 3975975

Max Phase: Preclinical

Molecular Formula: C16H12N2O3S

Molecular Weight: 312.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1

Standard InChI:  InChI=1S/C16H12N2O3S/c19-13-6-4-10(5-7-13)14-9-22-16(18-14)17-12-3-1-2-11(8-12)15(20)21/h1-9,19H,(H,17,18)(H,20,21)

Standard InChI Key:  REWMALDCUMYVEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA549667

   3-{[4-(4-Hydroxyphenyl)-1,3-thiazol-2-yl]amino}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: 312.35

Molecular Weight (Monoisotopic): 312.0569

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 82.45

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.74

CX Basic pKa: 2.05

CX LogP: 4.14

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.35

References

1. Heng S, Gryncel KR, Kantrowitz ER..  (2009)  A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase.,  17  (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030]

Source

Source(1):

• Scientific Literature