SID24822906

ID: ALA1996724

Chembl Id: CHEMBL1996724

PubChem CID: 5902515

Max Phase: Preclinical

Molecular Formula: C22H17N3O4S2

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C22H17N3O4S2/c1-14(26)23-15-8-10-16(11-9-15)24-20-13-19(17-5-2-3-6-18(17)22(20)27)25-31(28,29)21-7-4-12-30-21/h2-13,24H,1H3,(H,23,26)/b25-19-

Standard InChI Key:  DQKXIWVDLDLOSL-PLRJNAJWSA-N

Alternative Forms

1. Parent:

   

   ALA1996724

   N-[4-({(4Z)-1-oxo-4-[(thien-2-ylsulfonyl)imino]-1,4-dihydronaphthalen-2-yl}amino)phenyl]acetamide

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: 451.53

Molecular Weight (Monoisotopic): 451.0660

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 104.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.62

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays