ID: ALA457973

Max Phase: Preclinical

Molecular Formula: C10H12BrNOS3

Molecular Weight: 338.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCCN1C(=O)CS[C@@H]1c1ccc(Br)s1

Standard InChI:  InChI=1S/C10H12BrNOS3/c1-14-5-4-12-9(13)6-15-10(12)7-2-3-8(11)16-7/h2-3,10H,4-6H2,1H3/t10-/m1/s1

Standard InChI Key:  OQMRLVVCBNRHLQ-SNVBAGLBSA-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: 338.32

Molecular Weight (Monoisotopic): 336.9264

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.73

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