ID: ALA4533670

Max Phase: Preclinical

Molecular Formula: C19H19NO

Molecular Weight: 277.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CNC(=O)c1cc2ccccc2c2ccccc12

Standard InChI:  InChI=1S/C19H19NO/c1-13(2)12-20-19(21)18-11-14-7-3-4-8-15(14)16-9-5-6-10-17(16)18/h3-11,13H,12H2,1-2H3,(H,20,21)

Standard InChI Key:  NXHUUSCCUADYPS-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: 277.37

Molecular Weight (Monoisotopic): 277.1467

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -0.64

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