threo-1-aza-4beta-methoxy-5-phenyl[4.4.0]decane hydrochloride

ID: ALA537874

Chembl Id: CHEMBL537874

PubChem CID: 16719459

Max Phase: Preclinical

Molecular Formula: C16H24ClNO

Molecular Weight: 245.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl

Standard InChI:  InChI=1S/C16H23NO.ClH/c1-18-15-10-12-17-11-6-5-9-14(17)16(15)13-7-3-2-4-8-13;/h2-4,7-8,14-16H,5-6,9-12H2,1H3;1H/t14-,15+,16-;/m1./s1

Standard InChI Key:  WDSMSCHEQIXUJD-GBEOHXTHSA-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: 245.37

Molecular Weight (Monoisotopic): 245.1780

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.55

CX LogP: 2.67

CX LogD: 0.54

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 0.54

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