SID14733403

ID: ALA1511437

Chembl Id: CHEMBL1511437

Cas Number: 852139-29-8

PubChem CID: 5046151

Max Phase: Preclinical

Molecular Formula: C21H20N2O2S

Molecular Weight: 364.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C

Standard InChI:  InChI=1S/C21H20N2O2S/c1-15-11-19-12-16(7-10-21(19)23(15)2)14-22-26(24,25)20-9-8-17-5-3-4-6-18(17)13-20/h3-13,22H,14H2,1-2H3

Standard InChI Key:  BODQLWVKWBTRKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511437

   N-[(1,2-dimethylindol-5-yl)methyl]naphthalene-2-sulfonamide

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: 364.47

Molecular Weight (Monoisotopic): 364.1245

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.06

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays