N2-(1-Methyl-1H-pyrazol-5-yl)-N6-(2,2,2-trifluoroethyl)-9H-purine-2,6-diamine

ID: ALA4793736

Chembl Id: CHEMBL4793736

PubChem CID: 162673641

Max Phase: Preclinical

Molecular Formula: C11H11F3N8

Molecular Weight: 312.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nccc1Nc1nc(NCC(F)(F)F)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C11H11F3N8/c1-22-6(2-3-18-22)19-10-20-8(15-4-11(12,13)14)7-9(21-10)17-5-16-7/h2-3,5H,4H2,1H3,(H3,15,16,17,19,20,21)

Standard InChI Key:  XZAWWNKTXXIZHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793736

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.26

Molecular Weight (Monoisotopic): 312.1059

AlogP: 1.80

#Rotatable Bonds: 4

Polar Surface Area: 96.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.70

CX Basic pKa: 3.59

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.84

References

1. Singh B,Diaz-Gonzalez R,Ceballos-Perez G,Rojas-Barros DI,Gunaganti N,Gillingwater K,Martinez-Martinez MS,Manzano P,Navarro M,Pollastri MP.  (2020)  Medicinal Chemistry Optimization of a Diaminopurine Chemotype: Toward a Lead for Trypanosoma brucei Inhibitors.,  63  (17): [PMID:32786222] [10.1021/acs.jmedchem.0c01017]

Source

Source(1):

• Scientific Literature