| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2017786
Max Phase: Preclinical
Molecular Formula: C8H20O12P2
Molecular Weight: 370.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
Standard InChI: InChI=1S/C8H20O12P2/c1-2-18-6(4-20-22(15,16)17)8(11)7(10)5(9)3-19-21(12,13)14/h5-11H,2-4H2,1H3,(H2,12,13,14)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
Standard InChI Key: AUJSYRIHPYQIJY-WCTZXXKLSA-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 |
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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: -2.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 203.44 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.04 | CX Basic pKa: | CX LogP: -2.98 | CX LogD: -9.80 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.19 | Np Likeness Score: 0.95 |
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):