ID: ALA458596

Max Phase: Preclinical

Molecular Formula: C11H11BrN2O2S3

Molecular Weight: 379.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1

Standard InChI:  InChI=1S/C11H11BrN2O2S3/c12-9-5-6-10(18-9)19(15,16)14-11-13-7-3-1-2-4-8(7)17-11/h5-6H,1-4H2,(H,13,14)

Standard InChI Key:  XYQDKTLOPLGKSW-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: 379.33

Molecular Weight (Monoisotopic): 377.9166

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.38

CX Basic pKa: 0.80

CX LogP: 4.14

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -2.85

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