ID: ALA464187

Max Phase: Preclinical

Molecular Formula: C18H22BrNO2S

Molecular Weight: 396.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(Br)ccc1S(=O)(=O)Nc1ccccc1[C@@H](C)CC

Standard InChI:  InChI=1S/C18H22BrNO2S/c1-4-13(3)16-8-6-7-9-17(16)20-23(21,22)18-11-10-15(19)12-14(18)5-2/h6-13,20H,4-5H2,1-3H3/t13-/m0/s1

Standard InChI Key:  GEYYLMYJQVNTPO-ZDUSSCGKSA-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: 396.35

Molecular Weight (Monoisotopic): 395.0555

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.77

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.51

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