SID49731855

ID: ALA3190880

Chembl Id: CHEMBL3190880

PubChem CID: 5824727

Max Phase: Preclinical

Molecular Formula: C25H20N2O5S

Molecular Weight: 460.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C25H20N2O5S/c1-2-16-10-12-19(13-11-16)33(31,32)27-22-15-23(24(28)21-9-4-3-8-20(21)22)26-18-7-5-6-17(14-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30)/b27-22+

Standard InChI Key:  RYVRPCQNGCQISY-HPNDGRJYSA-N

Alternative Forms

1. Parent:

   

   ALA3190880

   3-[[(4E)-4-(4-ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic 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: 460.51

Molecular Weight (Monoisotopic): 460.1093

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 112.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.75

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays