SID17514498

ID: ALA1560290

Chembl Id: CHEMBL1560290

Cas Number: 422557-92-4

PubChem CID: 5139896

Max Phase: Preclinical

Molecular Formula: C22H25FN2O3S

Molecular Weight: 416.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1

Standard InChI:  InChI=1S/C22H25FN2O3S/c1-16-7-9-18(10-8-16)25-22(26)20-15-19(11-12-21(20)23)29(27,28)24-14-13-17-5-3-2-4-6-17/h5,7-12,15,24H,2-4,6,13-14H2,1H3,(H,25,26)

Standard InChI Key:  DEYZPKXWKQBAOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1560290

   5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-fluoro-N-(4-methylphenyl)benzamide

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: 416.52

Molecular Weight (Monoisotopic): 416.1570

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays