ID: ALA4239298
Chembl Id: CHEMBL4239298
PubChem CID: 126651310
Max Phase: Preclinical
Molecular Formula: C14H14ClN5O2
Molecular Weight: 319.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1nc(NCc2ccco2)c2ncn(C3CCCO3)c2n1
Standard InChI: InChI=1S/C14H14ClN5O2/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/h1,3,5,8,10H,2,4,6-7H2,(H,16,18,19)
Standard InChI Key: GQOFDXZJYSJGBH-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 |
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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: 319.75 | Molecular Weight (Monoisotopic): 319.0836 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.00 | 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: 1.98 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.98 |
| 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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