ID: ALA539318

Max Phase: Preclinical

Molecular Formula: C19H23Cl2NS

Molecular Weight: 331.91

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)13-15-14-22-18-16(15)9-8-10-17(18)20;/h5,7-10,14H,12-13H2,1-4H3;1H/b7-5+;

Standard InChI Key:  BLLJAKSRTASYCK-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: 331.91

Molecular Weight (Monoisotopic): 331.1161

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.23

CX LogP: 6.02

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.55

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