SID24814503

ID: ALA1998302

Chembl Id: CHEMBL1998302

PubChem CID: 5998602

Max Phase: Preclinical

Molecular Formula: C23H16N2O5S

Molecular Weight: 432.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C23H16N2O5S/c26-22-19-9-5-4-8-18(19)20(25-31(29,30)17-6-2-1-3-7-17)14-21(22)24-16-12-10-15(11-13-16)23(27)28/h1-14,24H,(H,27,28)/b25-20-

Standard InChI Key:  FKIZXQTYONDVEX-QQTULTPQSA-N

Alternative Forms

1. Parent:

   

   ALA1998302

   4-({(4Z)-1-oxo-4-[(phenylsulfonyl)imino]-1,4-dihydronaphthalen-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: 432.46

Molecular Weight (Monoisotopic): 432.0780

AlogP: 3.76

#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: 4.64

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 0.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays