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

ID: ALA495264

Chembl Id: CHEMBL495264

PubChem CID: 44565007

Max Phase: Preclinical

Molecular Formula: C30H33ClF3N3O

Molecular Weight: 507.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl

Standard InChI:  InChI=1S/C30H32F3N3O.ClH/c1-34(15-13-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28)16-14-29(37)36-19-17-35(18-20-36)23-8-6-7-22(21-23)30(31,32)33;/h2-12,21,28H,13-20H2,1H3;1H

Standard InChI Key:  IPCPRINKGMTFTB-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: 507.60

Molecular Weight (Monoisotopic): 507.2497

AlogP: 5.88

#Rotatable Bonds: 7

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 5.71

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.21

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