8-Amino-3-[4-(thien-2-yl)carbonylpiperidyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene Hydrochloride

ID: ALA1204044

Chembl Id: CHEMBL1204044

PubChem CID: 46197451

Max Phase: Preclinical

Molecular Formula: C20H25ClN2O2S

Molecular Weight: 356.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3cccs3)CC1)C2

Standard InChI:  InChI=1S/C20H24N2O2S.ClH/c21-16-4-1-3-14-11-17(18(23)12-15(14)16)22-8-6-13(7-9-22)20(24)19-5-2-10-25-19;/h1-5,10,13,17-18,23H,6-9,11-12,21H2;1H/t17-,18-;/m1./s1

Standard InChI Key:  IJRBKEFCCMRBTN-JAXOOIEVSA-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: 356.49

Molecular Weight (Monoisotopic): 356.1558

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 66.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.13

CX LogP: 2.58

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.13

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