ID: ALA4249841
Chembl Id: CHEMBL4249841
PubChem CID: 126651303
Max Phase: Preclinical
Molecular Formula: C14H14ClN5OS
Molecular Weight: 335.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1nc(NCc2cccs2)c2ncn(C3CCCO3)c2n1
Standard InChI: InChI=1S/C14H14ClN5OS/c15-14-18-12(16-7-9-3-2-6-22-9)11-13(19-14)20(8-17-11)10-4-1-5-21-10/h2-3,6,8,10H,1,4-5,7H2,(H,16,18,19)
Standard InChI Key: UVKLWXWZCZRGFG-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 335.82 | Molecular Weight (Monoisotopic): 335.0608 | AlogP: 3.46 | #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: 1.99 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.41 |
| 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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