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

ID: ALA446025

Chembl Id: CHEMBL446025

Cas Number: 1089014-55-0

PubChem CID: 25169484

Max Phase: Preclinical

Molecular Formula: C12H12N6O

Molecular Weight: 256.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12N6O/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,(H4,13,14,15,16,17,18)

Standard InChI Key:  VYIBHYMWGFDSDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA446025

   2-Amino-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: 256.27

Molecular Weight (Monoisotopic): 256.1073

AlogP: 1.69

#Rotatable Bonds: 3

Polar Surface Area: 101.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.68

CX Basic pKa: 4.53

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.17

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