ID: ALA4243967
Chembl Id: CHEMBL4243967
PubChem CID: 126651412
Max Phase: Preclinical
Molecular Formula: C15H17N5OS
Molecular Weight: 315.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccsc1CNc1ncnc2c1ncn2C1CCCO1
Standard InChI: InChI=1S/C15H17N5OS/c1-10-4-6-22-11(10)7-16-14-13-15(18-8-17-14)20(9-19-13)12-3-2-5-21-12/h4,6,8-9,12H,2-3,5,7H2,1H3,(H,16,17,18)
Standard InChI Key: FXTFPRVBPQYILL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.40 | Molecular Weight (Monoisotopic): 315.1154 | AlogP: 3.12 | #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: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.12 |
| 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] |
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