ID: ALA542037

Max Phase: Preclinical

Molecular Formula: C20H23ClN2S

Molecular Weight: 322.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)csc12.Cl

Standard InChI:  InChI=1S/C20H22N2S.ClH/c1-20(2,3)11-6-5-7-12-22(4)14-16-9-8-10-18-17(13-21)15-23-19(16)18;/h5,7-10,15H,12,14H2,1-4H3;1H/b7-5+;

Standard InChI Key:  UOHPFTPKQUBGEX-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: 322.48

Molecular Weight (Monoisotopic): 322.1504

AlogP: 4.81

#Rotatable Bonds: 4

Polar Surface Area: 27.03

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.58

CX LogP: 5.27

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.44

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