ID: ALA596827
Chembl Id: CHEMBL596827
PubChem CID: 46231084
Max Phase: Preclinical
Molecular Formula: C23H40O6
Molecular Weight: 412.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCO)C(=O)O1
Standard InChI: InChI=1S/C23H40O6/c1-22(2,3)21(27)28-18-23(17-25)16-19(20(26)29-23)14-12-10-8-6-4-5-7-9-11-13-15-24/h14,24-25H,4-13,15-18H2,1-3H3/b19-14+
Standard InChI Key: BILGEJGOAACGBI-XMHGGMMESA-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: 412.57 | Molecular Weight (Monoisotopic): 412.2825 | AlogP: 4.07 | #Rotatable Bonds: 14 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 1.20 |
| 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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