SID22402498

ID: ALA1453868

Chembl Id: CHEMBL1453868

PubChem CID: 4620317

Max Phase: Preclinical

Molecular Formula: C25H28N4O4S

Molecular Weight: 480.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1

Standard InChI:  InChI=1S/C25H28N4O4S/c1-33-23-13-7-6-12-21(23)28-34(31,32)24-18-20(14-15-22(24)29-16-8-3-9-17-29)27-25(30)26-19-10-4-2-5-11-19/h2,4-7,10-15,18,28H,3,8-9,16-17H2,1H3,(H2,26,27,30)

Standard InChI Key:  IRNRZWVAXGRIEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1453868

   1-[3-[(2-Methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]-3-phenylurea

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: 480.59

Molecular Weight (Monoisotopic): 480.1831

AlogP: 5.13

#Rotatable Bonds: 7

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.88

CX Basic pKa: 0.07

CX LogP: 4.41

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays