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

ID: ALA557356

Chembl Id: CHEMBL557356

PubChem CID: 16719455

Max Phase: Preclinical

Molecular Formula: C15H22ClNO

Molecular Weight: 231.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H21NO.ClH/c17-14-9-11-16-10-5-4-8-13(16)15(14)12-6-2-1-3-7-12;/h1-3,6-7,13-15,17H,4-5,8-11H2;1H/t13-,14+,15-;/m1./s1

Standard InChI Key:  ZYCQOOTTYWMTMZ-USAYTKQKSA-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: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 2.03

CX LogD: 0.18

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 0.70

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