SID24792511

ID: ALA1432524

Chembl Id: CHEMBL1432524

PubChem CID: 2215270

Max Phase: Preclinical

Molecular Formula: C14H12N2OS2

Molecular Weight: 288.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1

Standard InChI:  InChI=1S/C14H12N2OS2/c1-9-7-10(17)4-5-11(9)15-14-16-12(8-19-14)13-3-2-6-18-13/h2-8,17H,1H3,(H,15,16)

Standard InChI Key:  GADVRFSWDPZFDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432524

   3-Methyl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]phenol

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: 288.40

Molecular Weight (Monoisotopic): 288.0391

AlogP: 4.63

#Rotatable Bonds: 3

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.39

CX Basic pKa: 2.16

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays