ID: ALA4552806

Max Phase: Preclinical

Molecular Formula: C19H17N3

Molecular Weight: 287.37

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cc2ccc(N3CCNCC3)cc2c2ccccc12

Standard InChI:  InChI=1S/C19H17N3/c20-13-15-11-14-5-6-16(22-9-7-21-8-10-22)12-19(14)18-4-2-1-3-17(15)18/h1-6,11-12,21H,7-10H2

Standard InChI Key:  SUXBKOBCQQFWGI-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: 287.37

Molecular Weight (Monoisotopic): 287.1422

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 39.06

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 3.38

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.91

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