SID49716595

ID: ALA2003651

Chembl Id: CHEMBL2003651

Cas Number: 881489-65-2

PubChem CID: 6023694

Max Phase: Preclinical

Molecular Formula: C23H15FN2O5S

Molecular Weight: 450.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H15FN2O5S/c24-18-7-3-4-8-19(18)25-21-13-20(16-5-1-2-6-17(16)22(21)27)26-32(30,31)15-11-9-14(10-12-15)23(28)29/h1-13,25H,(H,28,29)/b26-20+

Standard InChI Key:  LWAKZCIYRXJCJV-LHLOQNFPSA-N

Alternative Forms

1. Parent:

   

   ALA2003651

   4-[(E)-[3-(2-fluoroanilino)-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: 450.45

Molecular Weight (Monoisotopic): 450.0686

AlogP: 3.89

#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: 3.37

CX LogD: -0.02

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays