| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458520
Max Phase: Preclinical
Molecular Formula: C12H14IN5O2
Molecular Weight: 387.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(I)cn2[C@]12C[C@H]1[C@H](N)[C@@H](O)[C@H]2O
Standard InChI: InChI=1S/C12H14IN5O2/c13-5-2-18(11-6(5)10(15)16-3-17-11)12-1-4(12)7(14)8(19)9(12)20/h2-4,7-9,19-20H,1,14H2,(H2,15,16,17)/t4-,7-,8+,9+,12+/m0/s1
Standard InChI Key: HOMYCFIXZDWAGO-NVJYAXLPSA-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: 387.18 | Molecular Weight (Monoisotopic): 387.0192 | AlogP: -0.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 123.21 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 9.64 | CX LogP: -0.69 | CX LogD: -2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: 0.67 |
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):