ID: ALA3251303

Max Phase: Preclinical

Molecular Formula: C18H22ClN

Molecular Weight: 251.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C1CC(c2ccccc2)(c2ccccc2)C1.Cl

Standard InChI:  InChI=1S/C18H21N.ClH/c1-19(2)17-13-18(14-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H

Standard InChI Key:  YCKLCZLYWGEHRK-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: 251.37

Molecular Weight (Monoisotopic): 251.1674

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 3.95

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -0.07

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