6-(4-(3-((2-(9H-fluoren-9-yl)ethyl)(methyl)amino)propanoyl)piperazin-1-yl)-1-methylpyridin-2(1H)-one hydrochloride

ID: ALA491144

Chembl Id: CHEMBL491144

PubChem CID: 44565063

Max Phase: Preclinical

Molecular Formula: C29H35ClN4O2

Molecular Weight: 470.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2cccc(=O)n2C)CC1)CCC1c2ccccc2-c2ccccc21.Cl

Standard InChI:  InChI=1S/C29H34N4O2.ClH/c1-30(16-14-26-24-10-5-3-8-22(24)23-9-4-6-11-25(23)26)17-15-29(35)33-20-18-32(19-21-33)27-12-7-13-28(34)31(27)2;/h3-13,26H,14-21H2,1-2H3;1H

Standard InChI Key:  MVOHUCZVXSEBIN-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: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 3.56

#Rotatable Bonds: 7

Polar Surface Area: 48.79

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 3.31

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -0.85

References

1. Troxler T, Hurth K, Mattes H, Prashad M, Schoeffter P, Langenegger D, Enz A, Hoyer D..  (2009)  Discovery of novel non-peptidic beta-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists.,  19  (5): [PMID:19208473] [10.1016/j.bmcl.2009.01.072]

Source

Source(1):

• Scientific Literature