threo-1-aza-4-oxo-5-(3,4-dichlorophenyl)[4.4.0]decane hydrochloride

ID: ALA558394

Chembl Id: CHEMBL558394

PubChem CID: 16719988

Max Phase: Preclinical

Molecular Formula: C15H18Cl3NO

Molecular Weight: 298.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C15H17Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13,15H,1-3,6-8H2;1H/t13-,15-;/m1./s1

Standard InChI Key:  YVWYIMFBIMNBKF-SWYZXDRTSA-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: 298.21

Molecular Weight (Monoisotopic): 297.0687

AlogP: 3.90

#Rotatable Bonds: 1

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.99

CX LogP: 3.97

CX LogD: 3.95

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.37

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