3-((2-(9H-xanthen-9-yl)ethyl)(methyl)amino)-1-(4-(3,4-difluorophenyl)piperazin-1-yl)propan-1-one

ID: ALA460542

Chembl Id: CHEMBL460542

PubChem CID: 17955460

Max Phase: Preclinical

Molecular Formula: C29H31F2N3O2

Molecular Weight: 491.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C29H31F2N3O2/c1-32(14-12-22-23-6-2-4-8-27(23)36-28-9-5-3-7-24(22)28)15-13-29(35)34-18-16-33(17-19-34)21-10-11-25(30)26(31)20-21/h2-11,20,22H,12-19H2,1H3

Standard InChI Key:  FBLFUQVNJABTNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA460542

   3-((2-(9H-xanthen-9-yl)ethyl)(methyl)amino)-1-(4-(3,4-difluorophenyl)piperazin-1-yl)propan-1-one

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: 491.58

Molecular Weight (Monoisotopic): 491.2384

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 36.02

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 4.97

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.18

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