SID57257344

ID: ALA1473388

Chembl Id: CHEMBL1473388

PubChem CID: 25161558

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S

Molecular Weight: 443.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1

Standard InChI:  InChI=1S/C23H29N3O4S/c1-17-10-11-18(2)21(15-17)30-14-12-23(27)25-19-7-6-8-20(16-19)31(28,29)26-22-9-4-3-5-13-24-22/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H,24,26)(H,25,27)

Standard InChI Key:  XSOLTXOBGUWARN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1473388

   3-(2,5-dimethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

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: 443.57

Molecular Weight (Monoisotopic): 443.1879

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 96.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 5.75

CX LogP: 3.94

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays