| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439949
Max Phase: Preclinical
Molecular Formula: C25H24N4O3
Molecular Weight: 428.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
Standard InChI: InChI=1S/C25H24N4O3/c30-13-18-19-11-25(19,22(32)21(18)31)29-12-17(15-7-3-1-4-8-15)20-23(26-14-27-24(20)29)28-16-9-5-2-6-10-16/h1-10,12,14,18-19,21-22,30-32H,11,13H2,(H,26,27,28)/t18-,19-,21+,22+,25+/m0/s1
Standard InChI Key: GGJHFBQUJBRFCC-RWKCYHQCSA-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: 428.49 | Molecular Weight (Monoisotopic): 428.1848 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| 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: 4.89 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.16 |
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):