| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2017789
Max Phase: Preclinical
Molecular Formula: C8H20O12P2
Molecular Weight: 370.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
Standard InChI: InChI=1S/C8H20O12P2/c1-2-8(12,4-20-22(16,17)18)7(11)6(10)5(9)3-19-21(13,14)15/h5-7,9-12H,2-4H2,1H3,(H2,13,14,15)(H2,16,17,18)/t5-,6-,7+,8-/m1/s1
Standard InChI Key: XQKKGWTUWPWHKT-OOJXKGFFSA-N
Associated Targets(non-human)
ALD Fructose-bisphosphate aldoloase, glycosomal (41 Activities)
ALDOA Fructose-bisphosphate aldolase A (247 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 370.18 | Molecular Weight (Monoisotopic): 370.0430 | AlogP: -2.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 214.44 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.25 | CX Basic pKa: | CX LogP: -3.17 | CX LogD: -9.66 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.19 | Np Likeness Score: 1.39 |
References
| 1. Mabiala-Bassiloua CG, Arthus-Cartier G, Hannaert V, Thérisod H, Sygusch J, Thérisod M.. (2011) Mannitol Bis-phosphate Based Inhibitors of Fructose 1,6-Bisphosphate Aldolases., 2 (11): [PMID:24900268] [10.1021/ml200129s] |
Source
Source(1):