5-Amino-3-[4-(p-bromobenzoyl)piperidinyl]-2-hydroxy-1,2,3,4,tetrahydronaphthalene Hydrochloride

ID: ALA1204040

Chembl Id: CHEMBL1204040

PubChem CID: 49861337

Max Phase: Preclinical

Molecular Formula: C22H26BrClN2O2

Molecular Weight: 429.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2

Standard InChI:  InChI=1S/C22H25BrN2O2.ClH/c23-17-6-4-14(5-7-17)22(27)15-8-10-25(11-9-15)20-13-18-16(12-21(20)26)2-1-3-19(18)24;/h1-7,15,20-21,26H,8-13,24H2;1H/t20-,21-;/m1./s1

Standard InChI Key:  MAIPMNZOAYZWFK-MUCZFFFMSA-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: 429.36

Molecular Weight (Monoisotopic): 428.1099

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 66.56

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 3.44

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.06

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