ID: ALA1161466
Chembl Id: CHEMBL1161466
Cas Number: 132488-75-6
PubChem CID: 125545
Max Phase: Preclinical
Molecular Formula: C6H13F2O14P3
Molecular Weight: 440.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(F)(F)C(O)C1OP(=O)(O)O
Standard InChI: InChI=1S/C6H13F2O14P3/c7-6(8)4(10)3(21-24(14,15)16)2(20-23(11,12)13)1(9)5(6)22-25(17,18)19/h1-5,9-10H,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
Standard InChI Key: JEHSVQICCQDKLQ-UHFFFAOYSA-N
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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: 440.07 | Molecular Weight (Monoisotopic): 439.9486 | AlogP: -2.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 240.74 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.27 | CX Basic pKa: ┄ | CX LogP: -2.82 | CX LogD: -14.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.20 | Np Likeness Score: 0.81 |
| 1. Sawyer DA, Potter BV. (1991) Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism, 1 (12): [10.1016/S0960-894X(01)81052-0] |
| 2. Sawyer DA, Potter BV. (1991) Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism, 1 (12): [10.1016/S0960-894X(01)81052-0] |
| 3. Sawyer DA, Potter BV. (1991) Total synthesis of L-2,2-difluoro-2-deoxy-MYO-inositol 1,4,5-trisphosphate, a potent inhibitor of the enzymes of d-MYO-inositol 1,4,5-trisphosphate metabolism, 1 (12): [10.1016/S0960-894X(01)81052-0] |
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