SID57261661

ID: ALA1613290

Chembl Id: CHEMBL1613290

PubChem CID: 16329116

Max Phase: Preclinical

Molecular Formula: C21H24ClN3O5S

Molecular Weight: 465.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C21H24ClN3O5S/c1-24(12-15-4-7-19-20(10-15)30-14-29-19)13-21(26)23-18-11-16(5-6-17(18)22)31(27,28)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,23,26)

Standard InChI Key:  FNXWHYKCMSKVSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1613290

   N-(2-chloro-5-pyrrolidinosulfonyl-phenyl)-2-[methyl(piperonyl)amino]acetamide

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: 465.96

Molecular Weight (Monoisotopic): 465.1125

AlogP: 2.92

#Rotatable Bonds: 7

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.94

CX Basic pKa: 6.58

CX LogP: 2.51

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays