SID4262164

ID: ALA1585402

Chembl Id: CHEMBL1585402

Cas Number: 708994-99-4

PubChem CID: 1093288

Max Phase: Preclinical

Molecular Formula: C17H22N4O4S

Molecular Weight: 378.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)no1

Standard InChI:  InChI=1S/C17H22N4O4S/c1-12-11-16(20-25-12)21-26(23,24)15-9-7-14(8-10-15)19-17(22)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,20,21)(H2,18,19,22)

Standard InChI Key:  QAEQJUSQLPWAFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1585402

   4-{[(cyclohexylamino)carbonyl]amino}-N-(5-methyl-3-isoxazolyl)benzenesulfonamide

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: 378.45

Molecular Weight (Monoisotopic): 378.1362

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 113.33

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.87

CX Basic pKa: 0.38

CX LogP: 2.55

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. Sunduru N, Salin O, Gylfe Å, Elofsson M..  (2015)  Design, synthesis and evaluation of novel polypharmacological antichlamydial agents.,  101  [PMID:26204507] [10.1016/j.ejmech.2015.07.019]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays