3-(2-chloro-9H-purin-6-ylamino)phenol

ID: ALA484373

Chembl Id: CHEMBL484373

PubChem CID: 44588876

Max Phase: Preclinical

Molecular Formula: C11H8ClN5O

Molecular Weight: 261.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C11H8ClN5O/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(18)4-6/h1-5,18H,(H2,13,14,15,16,17)

Standard InChI Key:  GQQGXGBYWOXQSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA484373

   3-(2-chloro-9H-purin-6-ylamino)phenol

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: 261.67

Molecular Weight (Monoisotopic): 261.0417

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 86.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.31

CX Basic pKa: 1.17

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -0.81

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