6-(thiophen-2-ylmethylamino)-9-(tetrahydrofuran-2-yl)purine

ID: ALA4251135

Chembl Id: CHEMBL4251135

PubChem CID: 126651294

Max Phase: Preclinical

Molecular Formula: C14H15N5OS

Molecular Weight: 301.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1csc(CNc2ncnc3c2ncn3C2CCCO2)c1

Standard InChI:  InChI=1S/C14H15N5OS/c1-4-11(20-5-1)19-9-18-12-13(16-8-17-14(12)19)15-7-10-3-2-6-21-10/h2-3,6,8-9,11H,1,4-5,7H2,(H,15,16,17)

Standard InChI Key:  YLBWNVHTALMIEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4251135

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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: 301.38

Molecular Weight (Monoisotopic): 301.0997

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.73

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.29

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