trans-3-[4-Ethoxycarbonylpiperidyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene Hydrochloride

ID: ALA1204050

Chembl Id: CHEMBL1204050

PubChem CID: 46197786

Max Phase: Preclinical

Molecular Formula: C18H26ClNO3

Molecular Weight: 303.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1.Cl

Standard InChI:  InChI=1S/C18H25NO3.ClH/c1-2-22-18(21)13-7-9-19(10-8-13)16-11-14-5-3-4-6-15(14)12-17(16)20;/h3-6,13,16-17,20H,2,7-12H2,1H3;1H/t16-,17-;/m1./s1

Standard InChI Key:  TUMKJRQSNBOBEZ-GBNZRNLASA-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: 303.40

Molecular Weight (Monoisotopic): 303.1834

AlogP: 1.79

#Rotatable Bonds: 3

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 2.25

CX LogD: 1.00

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.08

References

1. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z..  (2010)  Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter.,  53  (7): [PMID:20218624] [10.1021/jm9017916]

Source

Source(1):

• Scientific Literature