ID: ALA3251302

Max Phase: Preclinical

Molecular Formula: C17H20ClN

Molecular Weight: 237.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC1CC(c2ccccc2)(c2ccccc2)C1.Cl

Standard InChI:  InChI=1S/C17H19N.ClH/c1-18-16-12-17(13-16,14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11,16,18H,12-13H2,1H3;1H

Standard InChI Key:  UKWMOJLWPNARMK-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: 237.35

Molecular Weight (Monoisotopic): 237.1517

AlogP: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.04

CX LogP: 3.57

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: 0.21

References

1. Carnmalm B, Rämsby S, Renyi AL, Ross SB, Ogren SO..  (1978)  Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.,  21  (1): [PMID:22757] [10.1021/jm00199a014]

Source

Source(1):

• Scientific Literature