| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525611
Max Phase: Preclinical
Molecular Formula: C13H14IN7O2
Molecular Weight: 427.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=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/C13H14IN7O2/c14-7-3-21(12-8(7)11(15)17-4-18-12)13-1-6(13)5(2-19-20-16)9(22)10(13)23/h3-6,9-10,22-23H,1-2H2,(H2,15,17,18)/t5-,6-,9+,10+,13+/m0/s1
Standard InChI Key: KQMITLMWPOBFHU-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: 427.21 | Molecular Weight (Monoisotopic): 427.0254 | AlogP: 1.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 5.47 | CX LogP: 0.24 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: 0.73 |
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):