threo-1-aza-5-(3,4-dichlorophenyl)[4.4.0]decane hydrochloride

ID: ALA556365

Chembl Id: CHEMBL556365

PubChem CID: 16719871

Max Phase: Preclinical

Molecular Formula: C15H20Cl3N

Molecular Weight: 284.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl

Standard InChI:  InChI=1S/C15H19Cl2N.ClH/c16-13-7-6-11(10-14(13)17)12-4-3-9-18-8-2-1-5-15(12)18;/h6-7,10,12,15H,1-5,8-9H2;1H/t12-,15-;/m1./s1

Standard InChI Key:  VCVXXEBJSGAQKK-XRZFDKQNSA-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: 284.23

Molecular Weight (Monoisotopic): 283.0895

AlogP: 4.73

#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: 8.58

CX LogP: 4.66

CX LogD: 3.45

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.38

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