| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2017788
Max Phase: Preclinical
Molecular Formula: C15H26O12P2
Molecular Weight: 460.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)OCCCc1ccccc1
Standard InChI: InChI=1S/C15H26O12P2/c16-12(9-26-28(19,20)21)14(17)15(18)13(10-27-29(22,23)24)25-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-18H,4,7-10H2,(H2,19,20,21)(H2,22,23,24)/t12-,13-,14-,15-/m1/s1
Standard InChI Key: QZMYEEYVCDTZDF-KBUPBQIOSA-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 |
|---|
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: 460.31 | Molecular Weight (Monoisotopic): 460.0899 | AlogP: -0.69 | #Rotatable Bonds: 14 |
| 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: -0.88 | CX LogD: -7.70 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.14 | Np Likeness Score: 0.64 |
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):