SID49822821

ID: ALA1446655

Chembl Id: CHEMBL1446655

PubChem CID: 16545909

Max Phase: Preclinical

Molecular Formula: C23H21N3O4S

Molecular Weight: 435.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12

Standard InChI:  InChI=1S/C23H21N3O4S/c1-15-10-11-16(31(28,29)26(2)3)13-20(15)25-23(27)18-14-21(22-9-6-12-30-22)24-19-8-5-4-7-17(18)19/h4-14H,1-3H3,(H,25,27)

Standard InChI Key:  JQXOHWFDAXWIEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1446655

   N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-2-(2-furyl)cinchoninamide

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: 435.51

Molecular Weight (Monoisotopic): 435.1253

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays