3-((2-(9H-fluoren-9-yl)ethyl)(methyl)amino)-1-(4-(4-fluorophenyl)piperazin-1-yl)propan-1-one hydrochloride

ID: ALA491507

Chembl Id: CHEMBL491507

PubChem CID: 44565009

Max Phase: Preclinical

Molecular Formula: C29H33ClFN3O

Molecular Weight: 457.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl

Standard InChI:  InChI=1S/C29H32FN3O.ClH/c1-31(16-14-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28)17-15-29(34)33-20-18-32(19-21-33)23-12-10-22(30)11-13-23;/h2-13,28H,14-21H2,1H3;1H

Standard InChI Key:  ZGDQNKAQIJBCTN-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: 457.59

Molecular Weight (Monoisotopic): 457.2529

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 4.98

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.20

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