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

ID: ALA484389

Chembl Id: CHEMBL484389

PubChem CID: 25169481

Max Phase: Preclinical

Molecular Formula: C12H10N6O3

Molecular Weight: 286.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2nc([N+](=O)[O-])nc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(17-11)18(19)20/h2-6H,1H3,(H2,13,14,15,16,17)

Standard InChI Key:  VMDHANIVPBFOGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA484389

   2-Nitro-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: 286.25

Molecular Weight (Monoisotopic): 286.0814

AlogP: 2.01

#Rotatable Bonds: 4

Polar Surface Area: 118.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.08

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.32

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