| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143595
Max Phase: Preclinical
Molecular Formula: C11H16N5O6P
Molecular Weight: 345.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C11H16N5O6P/c1-5-8(17)6(2-21-23(18,19)20)22-11(5)16-4-15-7-9(12)13-3-14-10(7)16/h3-6,8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,6-,8+,11-/m1/s1
Standard InChI Key: BXOQDWIRRJHEGA-JJCHFMHPSA-N
Associated Targets(non-human)
Adenylate kinase 2 147 Activities
Adenylate kinase 3 alpha like 1 137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenylate kinase 1 103 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 345.25 | Molecular Weight (Monoisotopic): 345.0838 | AlogP: -0.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 165.84 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 3.94 | CX LogP: -3.48 | CX LogD: -4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: 1.11 |
References
| 1. Hai TT, Picker D, Abo M, Hampton A.. (1982) Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives., 25 (7): [PMID:6286970] [10.1021/jm00349a008] |
Source
Source(1):