SID49735817

ID: ALA1999630

Chembl Id: CHEMBL1999630

PubChem CID: 6023693

Max Phase: Preclinical

Molecular Formula: C24H18N2O5S

Molecular Weight: 446.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O

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

Standard InChI Key:  QMMIFWYVGNVUCF-YYADALCUSA-N

Alternative Forms

1. Parent:

   

   ALA1999630

   4-[(E)-[3-(2-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic 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: 3.44

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays