ID: ALA464188

Max Phase: Preclinical

Molecular Formula: C11H9Cl2NO2S3

Molecular Weight: 354.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl

Standard InChI:  InChI=1S/C11H9Cl2NO2S3/c1-17-8-5-3-2-4-7(8)14-19(15,16)9-6-10(12)18-11(9)13/h2-6,14H,1H3

Standard InChI Key:  UFBBVHPNLQIOEM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 354.30

Molecular Weight (Monoisotopic): 352.9172

AlogP: 4.58

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 4.41

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -2.34

References

1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P..  (2008)  Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship.,  51  (22): [PMID:18983136] [10.1021/jm800731b]

Source

Source(1):

• Scientific Literature