threo-1-aza-5-phenyl[4.4.0]decane hydrochloride

ID: ALA537206

Chembl Id: CHEMBL537206

PubChem CID: 16720951

Max Phase: Preclinical

Molecular Formula: C15H22ClN

Molecular Weight: 215.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1

Standard InChI:  InChI=1S/C15H21N.ClH/c1-2-7-13(8-3-1)14-9-6-12-16-11-5-4-10-15(14)16;/h1-3,7-8,14-15H,4-6,9-12H2;1H/t14-,15-;/m1./s1

Standard InChI Key:  LDFFZPCCAMAFIV-CTHHTMFSSA-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: 215.34

Molecular Weight (Monoisotopic): 215.1674

AlogP: 3.42

#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: 9.84

CX LogP: 3.45

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: 0.08

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