SID26725688

ID: ALA1442583

Chembl Id: CHEMBL1442583

PubChem CID: 1859597

Max Phase: Preclinical

Molecular Formula: C20H22N4O4S

Molecular Weight: 414.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1

Standard InChI:  InChI=1S/C20H22N4O4S/c1-12-9-13(2)19(25)16(10-12)17-11-18(24-23-17)20(26)22-8-7-14-3-5-15(6-4-14)29(21,27)28/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)(H,23,24)(H2,21,27,28)

Standard InChI Key:  YBTKJKZNBRAZJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1442583

   (5E)-5-(3,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyrazole-3-carboxamide

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: 414.49

Molecular Weight (Monoisotopic): 414.1362

AlogP: 2.02

#Rotatable Bonds: 6

Polar Surface Area: 138.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 1.35

CX LogP: 2.65

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays