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ID: ALA2368945
Max Phase: Preclinical
Molecular Formula: C31H59N2O10P
Molecular Weight: 650.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)n1ccnc1
Standard InChI: InChI=1S/C31H59N2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-41-22-25(33-19-18-32-24-33)23-42-44(39,40)43-31-28(36)26(21-34)27(35)29(37)30(31)38/h18-19,24-31,34-38H,2-17,20-23H2,1H3,(H,39,40)/t25-,26+,27-,28-,29+,30+,31-/m1/s1
Standard InChI Key: GSEDSBXCTQGZBI-WOTIVTMFSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 245 Activities
PI3-kinase p110-alpha/p85-alpha 2589 Activities
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HT-29 80576 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
NIH3T3 5395 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 650.79 | Molecular Weight (Monoisotopic): 650.3907 | AlogP: 4.27 | #Rotatable Bonds: 26 |
| Polar Surface Area: 183.96 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 6.73 | CX LogP: 2.21 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.06 | Np Likeness Score: 0.58 |
References
| 1. Hu Y, Meuillet EJ, Berggren M, Powis G, Kozikowski AP.. (2001) 3-Deoxy-3-substituted-D-myo-inositol imidazolyl ether lipid phosphates and carbonate as inhibitors of the phosphatidylinositol 3-kinase pathway and cancer cell growth., 11 (2): [PMID:11206452] [10.1016/s0960-894x(00)00640-5] |
Source
Source(1):