SID49716183

ID: ALA1982305

Chembl Id: CHEMBL1982305

PubChem CID: 5824722

Max Phase: Preclinical

Molecular Formula: C24H18N2O5S

Molecular Weight: 446.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C24H18N2O5S/c1-15-9-11-18(12-10-15)32(30,31)26-21-14-22(23(27)20-8-3-2-7-19(20)21)25-17-6-4-5-16(13-17)24(28)29/h2-14,25H,1H3,(H,28,29)/b26-21+

Standard InChI Key:  DMZUKUUYYIHXNG-YYADALCUSA-N

Alternative Forms

1. Parent:

   

   ALA1982305

   3-[[(4E)-4-(4-methylphenyl)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: 446.48

Molecular Weight (Monoisotopic): 446.0936

AlogP: 4.06

#Rotatable Bonds: 5

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: 3.74

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays