| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472686
Max Phase: Preclinical
Molecular Formula: C19H19IN4O3
Molecular Weight: 478.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
Standard InChI: InChI=1S/C19H19IN4O3/c20-13-7-24(19-6-12(19)11(8-25)15(26)16(19)27)18-14(13)17(21-9-22-18)23-10-4-2-1-3-5-10/h1-5,7,9,11-12,15-16,25-27H,6,8H2,(H,21,22,23)/t11-,12-,15+,16+,19+/m0/s1
Standard InChI Key: AMOJSRYPEDUPSR-DBFNJNRKSA-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: 478.29 | Molecular Weight (Monoisotopic): 478.0502 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 4.25 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 0.20 |
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):