2-(3,3-Dimethylpiperidin-1yl)-N-[7(4H)-oxo-5,6-dihydro-1,3-benzothiazol-2yl]aminoethane Hydrochloride

ID: ALA1929289

Chembl Id: CHEMBL1929289

PubChem CID: 57390621

Max Phase: Preclinical

Molecular Formula: C16H26ClN3OS

Molecular Weight: 307.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl

Standard InChI:  InChI=1S/C16H25N3OS.ClH/c1-16(2)7-4-9-19(11-16)10-8-17-15-18-12-5-3-6-13(20)14(12)21-15;/h3-11H2,1-2H3,(H,17,18);1H

Standard InChI Key:  VTYGVPHWBJKBTR-UHFFFAOYSA-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: 307.46

Molecular Weight (Monoisotopic): 307.1718

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 2.72

CX LogD: 2.40

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -1.39

References

1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F..  (2011)  Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands.,  19  (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source

Source(1):

• Scientific Literature