2-Chloro-6-anilinopurine

ID: ALA519852

Chembl Id: CHEMBL519852

Cas Number: 185408-97-3

PubChem CID: 10658048

Max Phase: Preclinical

Molecular Formula: C11H8ClN5

Molecular Weight: 245.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1nc(Nc2ccccc2)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C11H8ClN5/c12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7/h1-6H,(H2,13,14,15,16,17)

Standard InChI Key:  HKFOFMISVJXDFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA519852

   2-chloro-N-phenyl-7H-purin-6-amine

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: 245.67

Molecular Weight (Monoisotopic): 245.0468

AlogP: 2.75

#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: 1.22

CX LogP: 2.65

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.68

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]

2. Goswami M, Wilke KE, Carlson EE..  (2017)  Rational Design of Selective Adenine-Based Scaffolds for Inactivation of Bacterial Histidine Kinases.,  60  (19): [PMID:28933546] [10.1021/acs.jmedchem.7b01066]

Source

Source(1):

• Scientific Literature