5-Amino-3-[4-(5-bromothien-2-yl)carbonylpiperidinyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene Hydrochloride

ID: ALA1204042

Chembl Id: CHEMBL1204042

PubChem CID: 46197331

Max Phase: Preclinical

Molecular Formula: C20H24BrClN2O2S

Molecular Weight: 435.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2

Standard InChI:  InChI=1S/C20H23BrN2O2S.ClH/c21-19-5-4-18(26-19)20(25)12-6-8-23(9-7-12)16-11-14-13(10-17(16)24)2-1-3-15(14)22;/h1-5,12,16-17,24H,6-11,22H2;1H/t16-,17-;/m1./s1

Standard InChI Key:  OQAFJWWCZFDIHH-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: 435.39

Molecular Weight (Monoisotopic): 434.0664

AlogP: 3.52

#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: 8.11

CX LogP: 3.52

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: 0.03

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