ID: ALA597490
Chembl Id: CHEMBL597490
PubChem CID: 46231217
Max Phase: Preclinical
Molecular Formula: C28H48O7
Molecular Weight: 496.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCCCCCCCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
Standard InChI: InChI=1S/C28H48O7/c1-27(2,3)26(32)34-22-28(21-29)20-23(25(31)35-28)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24(30)33-4/h18,29H,5-17,19-22H2,1-4H3/b23-18+
Standard InChI Key: HDWICMYJUIDXOY-PTGBLXJZSA-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: 496.69 | Molecular Weight (Monoisotopic): 496.3400 | AlogP: 5.81 | #Rotatable Bonds: 18 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.11 | Np Likeness Score: 0.99 |
| 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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