ID: ALA511301
Chembl Id: CHEMBL511301
PubChem CID: 25053773
Max Phase: Preclinical
Molecular Formula: C24H26O6
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\CC(CO)(COC(=O)c3c(C)cc(C)cc3C)OC2=O)cc1
Standard InChI: InChI=1S/C24H26O6/c1-15-9-16(2)21(17(3)10-15)23(27)29-14-24(13-25)12-19(22(26)30-24)11-18-5-7-20(28-4)8-6-18/h5-11,25H,12-14H2,1-4H3/b19-11+
Standard InChI Key: ZOIJWFUAAKGRFV-YBFXNURJSA-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: 410.47 | Molecular Weight (Monoisotopic): 410.1729 | AlogP: 3.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: 0.55 |
| 1. Duan D, Sigano DM, Kelley JA, Lai CC, Lewin NE, Kedei N, Peach ML, Lee J, Abeyweera TP, Rotenberg SA, Kim H, Kim YH, El Kazzouli S, Chung JU, Young HA, Young MR, Baker A, Colburn NH, Haimovitz-Friedman A, Truman JP, Parrish DA, Deschamps JR, Perry NA, Surawski RJ, Blumberg PM, Marquez VE.. (2008) Conformationally constrained analogues of diacylglycerol. 29. Cells sort diacylglycerol-lactone chemical zip codes to produce diverse and selective biological activities., 51 (17): [PMID:18698758] [10.1021/jm8001907] |
| 2. Duan D, Sigano DM, Kelley JA, Lai CC, Lewin NE, Kedei N, Peach ML, Lee J, Abeyweera TP, Rotenberg SA, Kim H, Kim YH, El Kazzouli S, Chung JU, Young HA, Young MR, Baker A, Colburn NH, Haimovitz-Friedman A, Truman JP, Parrish DA, Deschamps JR, Perry NA, Surawski RJ, Blumberg PM, Marquez VE.. (2008) Conformationally constrained analogues of diacylglycerol. 29. Cells sort diacylglycerol-lactone chemical zip codes to produce diverse and selective biological activities., 51 (17): [PMID:18698758] [10.1021/jm8001907] |
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