SID49672272

ID: ALA1535631

Chembl Id: CHEMBL1535631

PubChem CID: 2816822

Max Phase: Preclinical

Molecular Formula: C16H13FN2OS

Molecular Weight: 300.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-n2cc(-c3ccc(F)cc3)nc2S)c1

Standard InChI:  InChI=1S/C16H13FN2OS/c1-20-14-4-2-3-13(9-14)19-10-15(18-16(19)21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,18,21)

Standard InChI Key:  GHIXZXRURQJMSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1535631

   5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione

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: 300.36

Molecular Weight (Monoisotopic): 300.0733

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 3.70

CX LogP: 4.53

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays