ID: ALA1160016
Chembl Id: CHEMBL1160016
PubChem CID: 44284697
Max Phase: Preclinical
Molecular Formula: C20H24O20P4
Molecular Weight: 708.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1OP(=O)(O)O)c1ccccc1
Standard InChI: InChI=1S/C20H24O20P4/c21-19(11-7-3-1-4-8-11)35-13-15(37-41(23,24)25)17(39-43(29,30)31)14(36-20(22)12-9-5-2-6-10-12)18(40-44(32,33)34)16(13)38-42(26,27)28/h1-10,13-18H,(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)
Standard InChI Key: XPBOOPHBJBRNQZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 708.29 | Molecular Weight (Monoisotopic): 707.9811 | AlogP: 0.36 | #Rotatable Bonds: 12 |
| Polar Surface Area: 319.64 | Molecular Species: ACID | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.16 | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: -14.83 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 0.40 |
| 1. Mills SJ, Safrany ST, Wilcox RA, Nahorski SR, Potter BV. (1993) Synthesis of myo-inositol 1,2,4,5-tetrakisphosphate, a Ca2+-mobilising tetrakisphosphate with a potency similar to myo-inositol 1,4,5-trisphosphate, 3 (8): [10.1016/S0960-894X(00)80007-4] |
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