2-chloro-N-(3-fluorophenyl)-9H-purin-6-amine

ID: ALA520191

Chembl Id: CHEMBL520191

PubChem CID: 21988328

Max Phase: Preclinical

Molecular Formula: C11H7ClFN5

Molecular Weight: 263.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C11H7ClFN5/c12-11-17-9-8(14-5-15-9)10(18-11)16-7-3-1-2-6(13)4-7/h1-5H,(H2,14,15,16,17,18)

Standard InChI Key:  GCANLUVJHHUMQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA520191

   2-Chloro-6-(3-fluoro-phenyl-amino)-purine

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: 263.66

Molecular Weight (Monoisotopic): 263.0374

AlogP: 2.89

#Rotatable Bonds: 2

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa: 1.14

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.66

References

1. Zatloukal M, Gemrotová M, Dolezal K, Havlícek L, Spíchal L, Strnad M..  (2008)  Novel potent inhibitors of A. thaliana cytokinin oxidase/dehydrogenase.,  16  (20): [PMID:18818088] [10.1016/j.bmc.2008.09.008]

Source

Source(1):

• Scientific Literature