threo-1-aza-3beta-methyl-5-phenyl[4.4.0]decane hydrochloride

ID: ALA541896

Chembl Id: CHEMBL541896

PubChem CID: 16719465

Max Phase: Preclinical

Molecular Formula: C16H24ClN

Molecular Weight: 229.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl

Standard InChI:  InChI=1S/C16H23N.ClH/c1-13-11-15(14-7-3-2-4-8-14)16-9-5-6-10-17(16)12-13;/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3;1H/t13-,15-,16-;/m1./s1

Standard InChI Key:  QQTXLTPHSYWORY-MNZKWVQWSA-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: 229.37

Molecular Weight (Monoisotopic): 229.1830

AlogP: 3.66

#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: 10.14

CX LogP: 3.81

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: 0.48

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