ID: ALA4538955

Max Phase: Preclinical

Molecular Formula: C20H18N2

Molecular Weight: 286.38

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cc2ccc(N3CCCCC3)cc2c2ccccc12

Standard InChI:  InChI=1S/C20H18N2/c21-14-16-12-15-8-9-17(22-10-4-1-5-11-22)13-20(15)19-7-3-2-6-18(16)19/h2-3,6-9,12-13H,1,4-5,10-11H2

Standard InChI Key:  SJHNOFHYHWZDFC-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: 286.38

Molecular Weight (Monoisotopic): 286.1470

AlogP: 4.85

#Rotatable Bonds: 1

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.74

CX LogP: 4.77

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.99

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