ID: ALA4529334

Max Phase: Preclinical

Molecular Formula: C13H7NS

Molecular Weight: 209.27

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cc2ccccc2c2ccsc12

Standard InChI:  InChI=1S/C13H7NS/c14-8-10-7-9-3-1-2-4-11(9)12-5-6-15-13(10)12/h1-7H

Standard InChI Key:  KFNGVWVSOUYJAH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 209.27

Molecular Weight (Monoisotopic): 209.0299

AlogP: 3.93

#Rotatable Bonds: 0

Polar Surface Area: 23.79

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.55

Np Likeness Score: -1.57

References

1. Perin N, Rep V, Sović I, Juričić Š, Selgrad D, Klobučar M, Pržulj N, Gupta CL, Malod-Dognin N, Pavelić SK, Hranjec M..  (2020)  Antiproliferative activity and mode of action analysis of novel amino and amido substituted phenantrene and naphtho[2,1-b]thiophene derivatives.,  185  [PMID:31734024] [10.1016/j.ejmech.2019.111833]

Source

Source(1):

• Scientific Literature