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

ID: ALA540625

Chembl Id: CHEMBL540625

PubChem CID: 16719466

Max Phase: Preclinical

Molecular Formula: C17H26ClNO

Molecular Weight: 259.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H25NO.ClH/c1-2-17(19)11-13-18-12-7-6-10-15(18)16(17)14-8-4-3-5-9-14;/h3-5,8-9,15-16,19H,2,6-7,10-13H2,1H3;1H/t15-,16-,17-;/m1./s1

Standard InChI Key:  LRCULZAWINWEES-UATJXVQHSA-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: 259.39

Molecular Weight (Monoisotopic): 259.1936

AlogP: 3.17

#Rotatable Bonds: 2

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: 9.41

CX LogP: 2.83

CX LogD: 0.84

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 0.64

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