ID: ALA540085

Max Phase: Preclinical

Molecular Formula: C19H24ClNS

Molecular Weight: 297.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C/C=C/C#CC(C)(C)C)Cc1cccc2sccc12.Cl

Standard InChI:  InChI=1S/C19H23NS.ClH/c1-19(2,3)12-6-5-7-13-20(4)15-16-9-8-10-18-17(16)11-14-21-18;/h5,7-11,14H,13,15H2,1-4H3;1H/b7-5+;

Standard InChI Key:  GSYFNLFWZDHCQF-GZOLSCHFSA-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: 297.47

Molecular Weight (Monoisotopic): 297.1551

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 5.41

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.73

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