6-[4-(4-Trifluoromethylphenyl)piperazin-1-yl]-9-p-toluenesulfonyl-9H-purine

ID: ALA3355813

Chembl Id: CHEMBL3355813

PubChem CID: 118721106

Max Phase: Preclinical

Molecular Formula: C23H21F3N6O2S

Molecular Weight: 502.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1

Standard InChI:  InChI=1S/C23H21F3N6O2S/c1-16-2-8-19(9-3-16)35(33,34)32-15-29-20-21(27-14-28-22(20)32)31-12-10-30(11-13-31)18-6-4-17(5-7-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3

Standard InChI Key:  BFILMKCWVFHLHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3355813

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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: 502.52

Molecular Weight (Monoisotopic): 502.1399

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.58

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