ID: ALA145009
Chembl Id: CHEMBL145009
PubChem CID: 44362889
Max Phase: Preclinical
Molecular Formula: C6H16NO14P3
Molecular Weight: 419.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C6H16NO14P3/c7-1-4(19-22(10,11)12)2(8)3(9)6(21-24(16,17)18)5(1)20-23(13,14)15/h1-6,8-9H,7H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5+,6+/m0/s1
Standard InChI Key: PKGGDGUSXBIFHM-UZAAGFTCSA-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: 419.11 | Molecular Weight (Monoisotopic): 418.9784 | AlogP: -3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 266.76 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.36 | CX Basic pKa: 9.51 | CX LogP: -5.66 | CX LogD: -13.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.19 | Np Likeness Score: 0.86 |
| 1. Ballereau S, Guédat P, Poirier SN, Guillemette G, Spiess B, Schlewer G.. (1999) Synthesis, acid-base behavior, and binding properties of 6-modified myo-inositol 1,4,5-tris(phosphate)s., 42 (23): [PMID:10579845] [10.1021/jm991084t] |
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