SID17386525

ID: ALA3212101

Chembl Id: CHEMBL3212101

PubChem CID: 9650436

Max Phase: Preclinical

Molecular Formula: C20H20ClN3O6S

Molecular Weight: 465.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C20H20ClN3O6S/c21-15-5-9-17(10-6-15)31(28,29)24-11-1-2-18(24)20(27)23-22-12-14-3-7-16(8-4-14)30-13-19(25)26/h3-10,12,18H,1-2,11,13H2,(H,23,27)(H,25,26)/b22-12+

Standard InChI Key:  AFHIIKYWYKINML-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA3212101

   {4-[2-({1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)carbohydrazonoyl]phenoxy}acetic acid

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: 465.92

Molecular Weight (Monoisotopic): 465.0761

AlogP: 2.11

#Rotatable Bonds: 8

Polar Surface Area: 125.37

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.35

CX Basic pKa: 1.08

CX LogP: 2.38

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays