ID: ALA1626983
Chembl Id: CHEMBL1626983
PubChem CID: 53317218
Max Phase: Preclinical
Molecular Formula: C12H17NNaO17P3
Molecular Weight: 541.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(OP(=O)([O-])O[C@@H]2[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)cc1.[Na+]
Standard InChI: InChI=1S/C12H18NO17P3.Na/c14-7-8(15)11(28-31(19,20)21)12(29-32(22,23)24)9(16)10(7)30-33(25,26)27-6-3-1-5(2-4-6)13(17)18;/h1-4,7-12,14-16H,(H,25,26)(H2,19,20,21)(H2,22,23,24);/q;+1/p-1/t7-,8+,9+,10-,11-,12-;/m1./s1
Standard InChI Key: FSHPTMDOLSBEDZ-WLVOICNTSA-M
| 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: 541.19 | Molecular Weight (Monoisotopic): 540.9788 | AlogP: -1.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 293.11 | Molecular Species: ACID | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.57 | CX Basic pKa: ┄ | CX LogP: -2.18 | CX LogD: -12.00 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.10 | Np Likeness Score: 0.45 |
| 1. Rukavishnikov AV, Ryan M, Griffith O, Keana JF. (1997) A CHROMOGENIC SUBSTRATE FOR THE CONTINUOUS ASSAY OF MAMMALIAN PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C, 7 (10): [10.1016/S0960-894X(97)00198-4] |
Source(1):
