6-[4-(4-Trifluorophenyl)piperazin-1-yl]-9-cyclopentyl-9Hpurine

ID: ALA3355820

Chembl Id: CHEMBL3355820

PubChem CID: 118721113

Max Phase: Preclinical

Molecular Formula: C21H23F3N6

Molecular Weight: 416.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1

Standard InChI:  InChI=1S/C21H23F3N6/c22-21(23,24)15-5-7-16(8-6-15)28-9-11-29(12-10-28)19-18-20(26-13-25-19)30(14-27-18)17-3-1-2-4-17/h5-8,13-14,17H,1-4,9-12H2

Standard InChI Key:  CFHAVHJZTPOVLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3355820

   ---

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: 416.45

Molecular Weight (Monoisotopic): 416.1936

AlogP: 4.29

#Rotatable Bonds: 3

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.45

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.22

References

1. Demir Z, Guven EB, Ozbey S, Kazak C, Atalay RC, Tuncbilek M..  (2015)  Synthesis of novel substituted purine derivatives and identification of the cell death mechanism.,  89  [PMID:25462277] [10.1016/j.ejmech.2014.10.080]

Source

Source(1):

• Scientific Literature