| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1744388
Max Phase: Preclinical
Molecular Formula: C18H31N5NaO13P3
Molecular Weight: 619.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)c1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]
Standard InChI: InChI=1S/C18H32N5O13P3.Na/c1-3-5-7-22(8-6-4-2)16-13-17(20-10-19-16)23(11-21-13)18-15(25)14(24)12(34-18)9-33-38(29,30)36-39(31,32)35-37(26,27)28;/h10-12,14-15,18,24-25H,3-9H2,1-2H3,(H,29,30)(H,31,32)(H2,26,27,28);/q;+1/p-1/t12-,14-,15-,18?;/m1./s1
Standard InChI Key: BYWDMVMNGQUCBJ-PWCQVSSSSA-M
Associated Targets(non-human)
Adenylate kinase 3 alpha like 1 137 Activities
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: 619.40 | Molecular Weight (Monoisotopic): 619.1209 | AlogP: 1.20 | #Rotatable Bonds: 15 |
| Polar Surface Area: 256.35 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.56 | CX LogP: -1.72 | CX LogD: -6.88 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: 0.73 |
References
| 1. Hampton A, Kappler F, Picker D.. (1982) Species- or isozyme-specific enzyme inhibitors. 4. Design of a two-site inhibitor of adenylate kinase with isozyme selectivity., 25 (6): [PMID:6284937] [10.1021/jm00348a006] |
Source
Source(1):