ID: ALA4535733

Max Phase: Preclinical

Molecular Formula: C18H16N2S

Molecular Weight: 292.41

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cc2ccc(N3CCCCC3)cc2c2ccsc12

Standard InChI:  InChI=1S/C18H16N2S/c19-12-14-10-13-4-5-15(20-7-2-1-3-8-20)11-17(13)16-6-9-21-18(14)16/h4-6,9-11H,1-3,7-8H2

Standard InChI Key:  HPMSDMPOTCITHY-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: 292.41

Molecular Weight (Monoisotopic): 292.1034

AlogP: 4.92

#Rotatable Bonds: 1

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.64

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