3-((2-(9H-fluoren-9-yl)ethyl)(methyl)amino)-1-(4-(benzo[d][1,3]dioxol-5-yl)piperazin-1-yl)propan-1-one hydrochloride

ID: ALA491498

Chembl Id: CHEMBL491498

PubChem CID: 44565115

Max Phase: Preclinical

Molecular Formula: C30H34ClN3O3

Molecular Weight: 483.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1)CCC1c2ccccc2-c2ccccc21.Cl

Standard InChI:  InChI=1S/C30H33N3O3.ClH/c1-31(14-12-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27)15-13-30(34)33-18-16-32(17-19-33)22-10-11-28-29(20-22)36-21-35-28;/h2-11,20,27H,12-19,21H2,1H3;1H

Standard InChI Key:  BRYXRVBTEPSJPW-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: 483.61

Molecular Weight (Monoisotopic): 483.2522

AlogP: 4.59

#Rotatable Bonds: 7

Polar Surface Area: 45.25

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: 4.46

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -0.86

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