| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539530
Max Phase: Preclinical
Molecular Formula: C13H16IN5O2
Molecular Weight: 401.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
Standard InChI: InChI=1S/C13H16IN5O2/c14-7-3-19(12-8(7)11(16)17-4-18-12)13-1-6(13)5(2-15)9(20)10(13)21/h3-6,9-10,20-21H,1-2,15H2,(H2,16,17,18)/t5-,6-,9+,10+,13+/m0/s1
Standard InChI Key: JPAKKFRFVDYXIO-KTCMLSIRSA-N
Associated Targets(Human)
Adenosine kinase 1481 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 401.21 | Molecular Weight (Monoisotopic): 401.0349 | AlogP: -0.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 123.21 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 9.53 | CX LogP: -0.68 | CX LogD: -2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.74 |
References
| 1. Toti KS, Osborne D, Ciancetta A, Boison D, Jacobson KA.. (2016) South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase., 59 (14): [PMID:27410258] [10.1021/acs.jmedchem.6b00689] |
Source
Source(1):