| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1744387
Max Phase: Preclinical
Molecular Formula: C18H30N6NaO14P3
Molecular Weight: 648.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCCCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]
Standard InChI: InChI=1S/C18H31N6O14P3.Na/c1-11(25)19-6-4-2-3-5-7-20-16-13-17(22-9-21-16)24(10-23-13)18-15(27)14(26)12(36-18)8-35-40(31,32)38-41(33,34)37-39(28,29)30;/h9-10,12,14-15,18,26-27H,2-8H2,1H3,(H,19,25)(H,31,32)(H,33,34)(H,20,21,22)(H2,28,29,30);/q;+1/p-1/t12-,14-,15-,18?;/m1./s1
Standard InChI Key: YTQANJMXVLECOJ-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: 648.40 | Molecular Weight (Monoisotopic): 648.1111 | AlogP: -0.10 | #Rotatable Bonds: 16 |
| Polar Surface Area: 294.24 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.74 | CX LogP: -4.55 | CX LogD: -9.68 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.09 | 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):