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N-((tetrahydrofuran-2-yl)methyl)-9H-purin-6-amine
ID: ALA455531
Chembl Id: CHEMBL455531
Cas Number: 36412-37-0
PubChem CID: 3239756
Max Phase: Preclinical
Molecular Formula: C10H13N5O
Molecular Weight: 219.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1nc(NCC2CCCO2)c2nc[nH]c2n1
Standard InChI: InChI=1S/C10H13N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h5-7H,1-4H2,(H2,11,12,13,14,15)
Standard InChI Key: LENVLIGMCGROIW-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 219.25 | Molecular Weight (Monoisotopic): 219.1120 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 4.05 | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.73 |
References
| 1. Mpamhanga CP, Spinks D, Tulloch LB, Shanks EJ, Robinson DA, Collie IT, Fairlamb AH, Wyatt PG, Frearson JA, Hunter WN, Gilbert IH, Brenk R.. (2009) One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening., 52 (14): [PMID:19527033] [10.1021/jm900414x] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. 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] |
