ID: ALA4208733
Chembl Id: CHEMBL4208733
PubChem CID: 145965622
Max Phase: Preclinical
Molecular Formula: C18H20F3N5O
Molecular Weight: 379.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C18H20F3N5O/c1-17(2,27)13(26-10-25-14-15(22)23-9-24-16(14)26)8-5-11-3-6-12(7-4-11)18(19,20)21/h3-4,6-7,9-10,13,27H,5,8H2,1-2H3,(H2,22,23,24)/t13-/m1/s1
Standard InChI Key: QPGFYDPQLHJUNX-CYBMUJFWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 379.39 | Molecular Weight (Monoisotopic): 379.1620 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.69 | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.38 |
| 1. Kandalkar SR, Ramaiah PA, Joshi M, Wavhal A, Waman Y, Raje AA, Tambe A, Ansari S, De S, Palle VP, Mookhtiar KA, Deshpande AM, Barawkar DA.. (2017) Modifications of flexible nonyl chain and nucleobase head group of (+)-erythro-9-(2's-hydroxy-3's-nonyl)adenine [(+)-EHNA] as adenosine deaminase inhibitors., 25 (20): [PMID:28951094] [10.1016/j.bmc.2017.09.015] |
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