ID: ALA596829
Chembl Id: CHEMBL596829
PubChem CID: 46231086
Max Phase: Preclinical
Molecular Formula: C27H48O6
Molecular Weight: 468.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OCC1(CO)C/C(=C/CCCCCCCCCCCCCCCO)C(=O)O1
Standard InChI: InChI=1S/C27H48O6/c1-26(2,3)25(31)32-22-27(21-29)20-23(24(30)33-27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-28/h18,28-29H,4-17,19-22H2,1-3H3/b23-18-
Standard InChI Key: DFCYEUFARMLJCI-NKFKGCMQSA-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: 468.68 | Molecular Weight (Monoisotopic): 468.3451 | AlogP: 5.63 | #Rotatable Bonds: 18 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.85 | CX LogD: 6.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: 1.06 |
| 1. Kang JH, Kim Y, Won SH, Park SK, Lee CW, Kim HM, Lewin NE, Perry NA, Pearce LV, Lundberg DJ, Surawski RJ, Blumberg PM, Lee J.. (2010) Polar 3-alkylidene-5-pivaloyloxymethyl-5'-hydroxymethyl-gamma-lactones as protein kinase C ligands and antitumor agents., 20 (3): [PMID:20045644] [10.1016/j.bmcl.2009.12.058] |
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