| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4570382
Max Phase: Preclinical
Molecular Formula: C25H23FN4O2
Molecular Weight: 430.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccc(F)cc5)ncnc43)C[C@@H]12
Standard InChI: InChI=1S/C25H23FN4O2/c1-14-19-11-25(19,22(32)21(14)31)30-12-18(15-5-3-2-4-6-15)20-23(27-13-28-24(20)30)29-17-9-7-16(26)8-10-17/h2-10,12-14,19,21-22,31-32H,11H2,1H3,(H,27,28,29)/t14-,19-,21+,22+,25+/m0/s1
Standard InChI Key: UCQZZXJXSHBEBD-NDQDJNLBSA-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: 430.48 | Molecular Weight (Monoisotopic): 430.1805 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 4.92 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.18 |
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):