SID17512500

ID: ALA1323722

Chembl Id: CHEMBL1323722

PubChem CID: 3605573

Max Phase: Preclinical

Molecular Formula: C21H18BrFN2O3S

Molecular Weight: 477.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F

Standard InChI:  InChI=1S/C21H18BrFN2O3S/c1-2-25(18-6-4-3-5-7-18)29(27,28)20-14-15(8-13-19(20)23)21(26)24-17-11-9-16(22)10-12-17/h3-14H,2H2,1H3,(H,24,26)

Standard InChI Key:  VSNCBYWRUMCMMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1323722

   N-(4-bromophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide

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: 477.36

Molecular Weight (Monoisotopic): 476.0206

AlogP: 5.06

#Rotatable Bonds: 6

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays