SID24786273

ID: ALA1375953

Chembl Id: CHEMBL1375953

PubChem CID: 1520132

Max Phase: Preclinical

Molecular Formula: C15H14BrNO2S

Molecular Weight: 352.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(S)=NCc2ccccc2)cc(Br)c1O

Standard InChI:  InChI=1S/C15H14BrNO2S/c1-19-13-8-11(7-12(16)14(13)18)15(20)17-9-10-5-3-2-4-6-10/h2-8,18H,9H2,1H3,(H,17,20)

Standard InChI Key:  JGLMABKLWHJZIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1375953

   N-benzyl-3-bromo-4-hydroxy-5-methoxybenzenecarbothioamide

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: 352.25

Molecular Weight (Monoisotopic): 350.9929

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 41.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: 4.05

CX LogP: 4.41

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: -0.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays