threo-1-aza-5-(2-chlorophenyl)[4.4.0]decane hydrochloride

ID: ALA537429

Chembl Id: CHEMBL537429

PubChem CID: 16720955

Max Phase: Preclinical

Molecular Formula: C15H21Cl2N

Molecular Weight: 249.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12

Standard InChI:  InChI=1S/C15H20ClN.ClH/c16-14-8-2-1-6-12(14)13-7-5-11-17-10-4-3-9-15(13)17;/h1-2,6,8,13,15H,3-5,7,9-11H2;1H/t13-,15-;/m1./s1

Standard InChI Key:  GJFINOOLQPMROU-SWYZXDRTSA-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

Calculated Properties

Molecular Weight: 249.78

Molecular Weight (Monoisotopic): 249.1284

AlogP: 4.07

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 4.05

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -0.33

References

1. Kim DI, Deutsch HM, Ye X, Schweri MM..  (2007)  Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate.,  50  (11): [PMID:17489581] [10.1021/jm061354p]

Source

Source(1):

• Scientific Literature