| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460859
Max Phase: Preclinical
Molecular Formula: C10H13IN6O2
Molecular Weight: 376.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(I)nn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H13IN6O2/c11-8-5-9(13)14-2-15-10(5)17(16-8)4-1-3(12)6(18)7(4)19/h2-4,6-7,18-19H,1,12H2,(H2,13,14,15)/t3-,4+,6+,7-/m0/s1
Standard InChI Key: KGBDVGHICFMGKJ-HPQVQDLLSA-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: 376.16 | Molecular Weight (Monoisotopic): 376.0145 | AlogP: -0.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 136.10 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 9.59 | CX LogP: -1.46 | CX LogD: -3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: 0.11 |
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):