2-Chloro-6-(4-chloroanilino)purine

ID: ALA448763

Chembl Id: CHEMBL448763

PubChem CID: 22149700

Max Phase: Preclinical

Molecular Formula: C11H7Cl2N5

Molecular Weight: 280.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C11H7Cl2N5/c12-6-1-3-7(4-2-6)16-10-8-9(15-5-14-8)17-11(13)18-10/h1-5H,(H2,14,15,16,17,18)

Standard InChI Key:  IBCZOXNKMXUTOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA448763

   2-Chloro-6-(4-chloroanilino)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: 280.12

Molecular Weight (Monoisotopic): 279.0079

AlogP: 3.40

#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: 1.20

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.27

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