ID: ALA3220832
Chembl Id: CHEMBL3220832
PubChem CID: 90667375
Max Phase: Preclinical
Molecular Formula: C6H16O9P2
Molecular Weight: 294.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)CP(=O)(O)O
Standard InChI: InChI=1S/C6H16O9P2/c1-6(9,3-7)5(8)2-15-17(13,14)4-16(10,11)12/h5,7-9H,2-4H2,1H3,(H,13,14)(H2,10,11,12)/t5-,6+/m1/s1
Standard InChI Key: CFQBAOOBHXBSGF-RITPCOANSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.13 | Molecular Weight (Monoisotopic): 294.0270 | AlogP: -1.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.16 | CX Basic pKa: ┄ | CX LogP: -3.61 | CX LogD: -8.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.30 | Np Likeness Score: 1.38 |
| 1. Bitok JK, Meyers CF.. (2013) Synthesis and evaluation of stable substrate analogs as potential modulators of cyclodiphosphate synthase IspF., 4 (1): [PMID:23509611] [10.1039/c2md20175e] |
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