2-Chloro-6-(3-methoxyanilino)-9-methylpurine

ID: ALA520495

Chembl Id: CHEMBL520495

PubChem CID: 44588944

Max Phase: Preclinical

Molecular Formula: C13H12ClN5O

Molecular Weight: 289.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2nc(Cl)nc3c2ncn3C)c1

Standard InChI:  InChI=1S/C13H12ClN5O/c1-19-7-15-10-11(17-13(14)18-12(10)19)16-8-4-3-5-9(6-8)20-2/h3-7H,1-2H3,(H,16,17,18)

Standard InChI Key:  VFUQRMBJSIBFNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA520495

   2-Chloro-6-(3-methoxyanilino)-9-methylpurine

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: 289.73

Molecular Weight (Monoisotopic): 289.0730

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa: 0.73

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.31

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