6-(5-hydroxymethylfuran-2-ylmethylamino)-9-(tetrahydrofuran-2-yl)purine

ID: ALA4247296

Chembl Id: CHEMBL4247296

PubChem CID: 126651161

Max Phase: Preclinical

Molecular Formula: C15H17N5O3

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1ccc(CNc2ncnc3c2ncn3C2CCCO2)o1

Standard InChI:  InChI=1S/C15H17N5O3/c21-7-11-4-3-10(23-11)6-16-14-13-15(18-8-17-14)20(9-19-13)12-2-1-5-22-12/h3-4,8-9,12,21H,1-2,5-7H2,(H,16,17,18)

Standard InChI Key:  VMUPICQOWVXHSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247296

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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: 315.33

Molecular Weight (Monoisotopic): 315.1331

AlogP: 1.83

#Rotatable Bonds: 5

Polar Surface Area: 98.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 3.72

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.29

References

1. Hönig M, Plíhalová L, Spíchal L, Grúz J, Kadlecová A, Voller J, Svobodová AR, Vostálová J, Ulrichová J, Doležal K, Strnad M..  (2018)  New cytokinin derivatives possess UVA and UVB photoprotective effect on human skin cells and prevent oxidative stress.,  150  [PMID:29604584] [10.1016/j.ejmech.2018.03.043]

Source

Source(1):

• Scientific Literature