rans-5-Amino-3-[4-(piperidyl)carbonylpiperidyl]-2-hydroxy-1,2,3,4,tetrahydronaphthalene Hydrochloride

ID: ALA1204051

Chembl Id: CHEMBL1204051

PubChem CID: 46196682

Max Phase: Preclinical

Molecular Formula: C21H32ClN3O2

Molecular Weight: 357.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)N3CCCCC3)CC1)[C@H](O)C2

Standard InChI:  InChI=1S/C21H31N3O2.ClH/c22-18-6-4-5-16-13-20(25)19(14-17(16)18)23-11-7-15(8-12-23)21(26)24-9-2-1-3-10-24;/h4-6,15,19-20,25H,1-3,7-14,22H2;1H/t19-,20-;/m1./s1

Standard InChI Key:  YNWCQPMTFLWHCF-GZJHNZOKSA-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: 357.50

Molecular Weight (Monoisotopic): 357.2416

AlogP: 1.82

#Rotatable Bonds: 2

Polar Surface Area: 69.80

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 1.41

CX LogD: -0.42

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -0.12

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