ID: ALA2430839

Max Phase: Preclinical

Molecular Formula: C17H23ClFN

Molecular Weight: 259.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NC1C2CC3CC(C2)CC1(Cc1ccc(F)cc1)C3

Standard InChI:  InChI=1S/C17H22FN.ClH/c18-15-3-1-11(2-4-15)8-17-9-12-5-13(10-17)7-14(6-12)16(17)19;/h1-4,12-14,16H,5-10,19H2;1H

Standard InChI Key:  WMIPZLOBYVPWPD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 259.37

Molecular Weight (Monoisotopic): 259.1736

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.08

CX LogP: 3.65

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.05

References

1. Papanastasiou I, Tsotinis A, Kolocouris N, Nikas SP, Vamvakides A.  (2013)  New aminoadamantane derivatives with antiproliferative activity,  [10.1007/s00044-013-0798-7]

Source

Source(1):

• Scientific Literature