| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA94507
Max Phase: Preclinical
Molecular Formula: C10H17N4O19P5
Molecular Weight: 652.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H17N4O19P5/c15-7-6(29-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14)2-28-35(20,21)31-37(24,25)33-38(26,27)32-36(22,23)30-34(17,18)19/h1,3-4,6-8,10,15-16H,2H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
Standard InChI Key: SLYWUVUTBWCPNV-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: 652.13 | Molecular Weight (Monoisotopic): 651.9175 | AlogP: -0.98 | #Rotatable Bonds: 12 |
| Polar Surface Area: 346.17 | Molecular Species: ACID | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.41 | CX Basic pKa: 3.02 | CX LogP: -5.46 | CX LogD: -15.83 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.89 |
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):