| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA94567
Max Phase: Preclinical
Molecular Formula: C10H14N4O10P2
Molecular Weight: 412.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H14N4O10P2/c15-7-6(2-22-26(20,21)24-25(17,18)19)23-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H,20,21)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
Standard InChI Key: GCQAPFMSQYSXBV-FDDDBJFASA-N
Associated Targets(Human)
Serine/threonine protein phosphatase 2A, 56 kDa regulatory subunit, alpha isoform 8 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: 412.19 | Molecular Weight (Monoisotopic): 412.0185 | AlogP: -1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 206.58 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.75 | CX Basic pKa: 3.29 | CX LogP: -3.75 | CX LogD: -7.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 1.15 |
References
| 1. Ishchenko AV, Shakhnovich EI.. (2002) SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions., 45 (13): [PMID:12061879] [10.1021/jm0105833] |
Source
Source(1):