ID: ALA552812

Max Phase: Preclinical

Molecular Formula: C20H26ClNS

Molecular Weight: 311.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1csc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12.Cl

Standard InChI:  InChI=1S/C20H25NS.ClH/c1-16-15-22-19-17(10-9-11-18(16)19)14-21(5)13-8-6-7-12-20(2,3)4;/h6,8-11,15H,13-14H2,1-5H3;1H/b8-6+;

Standard InChI Key:  SHPFUOHPURFYGG-WVLIHFOGSA-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: 311.49

Molecular Weight (Monoisotopic): 311.1708

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 5.93

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.21

References

1. Nussbaumer P, Petranyi G, Stütz A..  (1991)  Synthesis and structure-activity relationships of benzo[b]thienylallylamine antimycotics.,  34  (1): [PMID:1992153] [10.1021/jm00105a011]

Source

Source(1):

• Scientific Literature