ID: ALA534501

Max Phase: Preclinical

Molecular Formula: C17H24Cl3N

Molecular Weight: 312.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl

Standard InChI:  InChI=1S/C17H23Cl2N.ClH/c1-2-12-8-10-20-9-4-3-5-16(20)17(12)13-6-7-14(18)15(19)11-13;/h6-7,11-12,16-17H,2-5,8-10H2,1H3;1H/t12-,16+,17+;/m0./s1

Standard InChI Key:  HUUJMSFYDLFPNY-YGCKJKTASA-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

Properties

Molecular Weight: 312.28

Molecular Weight (Monoisotopic): 311.1208

AlogP: 5.36

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 5.39

CX LogD: 3.96

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -0.08

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