2-Fluoro-6-(3-methoxyanilino)purine

ID: ALA483378

Chembl Id: CHEMBL483378

Cas Number: 1089014-47-0

PubChem CID: 25169483

Max Phase: Preclinical

Molecular Formula: C12H10FN5O

Molecular Weight: 259.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2nc(F)nc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)

Standard InChI Key:  KJBRXNXZODWCMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA483378

   2-Fluoro-6-(3-methoxyanilino)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: 259.24

Molecular Weight (Monoisotopic): 259.0869

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.33

CX Basic pKa: 0.96

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.14

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