ID: ALA4585692

Max Phase: Preclinical

Molecular Formula: C14H6N2S

Molecular Weight: 234.28

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc2cc(C#N)c3sccc3c2c1

Standard InChI:  InChI=1S/C14H6N2S/c15-7-9-1-2-10-6-11(8-16)14-12(3-4-17-14)13(10)5-9/h1-6H

Standard InChI Key:  AEMQIAYZNAVXMA-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: 234.28

Molecular Weight (Monoisotopic): 234.0252

AlogP: 3.80

#Rotatable Bonds: 0

Polar Surface Area: 47.58

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: -1.58

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