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

ID: ALA484570

Chembl Id: CHEMBL484570

PubChem CID: 25169487

Max Phase: Preclinical

Molecular Formula: C13H13N5OS

Molecular Weight: 287.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H13N5OS/c1-19-9-5-3-4-8(6-9)16-12-10-11(15-7-14-10)17-13(18-12)20-2/h3-7H,1-2H3,(H2,14,15,16,17,18)

Standard InChI Key:  YVHDDWASLJQYFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA484570

   2-Methylthio-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: 287.35

Molecular Weight (Monoisotopic): 287.0841

AlogP: 2.83

#Rotatable Bonds: 4

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.65

CX Basic pKa: 3.80

CX LogP: 2.89

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.59

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