6-(Cyclopentylamino)-9-methyl-8-(4-fluorophenyl)-9H-purine

ID: ALA4177249

Chembl Id: CHEMBL4177249

PubChem CID: 11536894

Max Phase: Preclinical

Molecular Formula: C17H18FN5

Molecular Weight: 311.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(-c2ccc(F)cc2)nc2c(NC3CCCC3)ncnc21

Standard InChI:  InChI=1S/C17H18FN5/c1-23-16(11-6-8-12(18)9-7-11)22-14-15(19-10-20-17(14)23)21-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,19,20,21)

Standard InChI Key:  MCGGJXHWTYMESK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4177249

   N-cyclopentyl-8-(4-fluorophenyl)-9-methylpurin-6-amine

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: 311.36

Molecular Weight (Monoisotopic): 311.1546

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.48

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.26

References

1. Lambertucci C, Marucci G, Dal Ben D, Buccioni M, Spinaci A, Kachler S, Klotz KN, Volpini R..  (2018)  New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases.,  151  [PMID:29614417] [10.1016/j.ejmech.2018.03.067]

Source

Source(1):

• Scientific Literature