SID24790923

ID: ALA1501577

Chembl Id: CHEMBL1501577

PubChem CID: 4293405

Max Phase: Preclinical

Molecular Formula: C17H16BrNO5S

Molecular Weight: 426.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)

Standard InChI Key:  NUBQOILMKZCPGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1501577

   Methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

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: 426.29

Molecular Weight (Monoisotopic): 424.9933

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays