2-chloro-6-tetrahydrofurfurylamino-9-(tetrahydrofuran-2-yl)purine

ID: ALA4243519

Chembl Id: CHEMBL4243519

PubChem CID: 126651188

Max Phase: Preclinical

Molecular Formula: C14H18ClN5O2

Molecular Weight: 323.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1nc(NCC2CCCO2)c2ncn(C3CCCO3)c2n1

Standard InChI:  InChI=1S/C14H18ClN5O2/c15-14-18-12(16-7-9-3-1-5-21-9)11-13(19-14)20(8-17-11)10-4-2-6-22-10/h8-10H,1-7H2,(H,16,18,19)

Standard InChI Key:  YTWVFICXGDFDLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243519

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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: 323.78

Molecular Weight (Monoisotopic): 323.1149

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.02

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.50

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