| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215672
Max Phase: Preclinical
Molecular Formula: C17H18F3N5O
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1ncc2c(N)ncnc21
Standard InChI: InChI=1S/C17H18F3N5O/c1-10(26)14(25-16-13(8-24-25)15(21)22-9-23-16)6-5-11-3-2-4-12(7-11)17(18,19)20/h2-4,7-10,14,26H,5-6H2,1H3,(H2,21,22,23)/t10-,14+/m0/s1
Standard InChI Key: PJBCYKBJLRFQTH-IINYFYTJSA-N
Associated Targets(non-human)
Adenosine deaminase 739 Activities
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 |
|---|
Properties
| Molecular Weight: 365.36 | Molecular Weight (Monoisotopic): 365.1463 | AlogP: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.96 |
References
| 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] |
Source
Source(1):