4-(2-(pyridin-2-ylamino)thiazol-4-yl)benzene-1,3-diol

ID: ALA393244

Chembl Id: CHEMBL393244

Cas Number: 690693-42-6

PubChem CID: 751906

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S

Molecular Weight: 285.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1

Standard InChI:  InChI=1S/C14H11N3O2S/c18-9-4-5-10(12(19)7-9)11-8-20-14(16-11)17-13-3-1-2-6-15-13/h1-8,18-19H,(H,15,16,17)

Standard InChI Key:  SUZVYWLDXDAKRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA393244

   4-[2-(Pyridin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol

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: 285.33

Molecular Weight (Monoisotopic): 285.0572

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.46

CX Basic pKa: 3.26

CX LogP: 3.56

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.25

References

1. Germanas JP, Wang S, Miner A, Hao W, Ready JM..  (2007)  Discovery of small-molecule inhibitors of tyrosinase.,  17  (24): [PMID:17964155] [10.1016/j.bmcl.2007.10.014]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays