ID: ALA483761
Chembl Id: CHEMBL483761
PubChem CID: 44588790
Max Phase: Preclinical
Molecular Formula: C30H52O4
Molecular Weight: 476.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
Standard InChI: InChI=1S/C30H52O4/c1-3-5-7-9-11-13-15-16-18-20-22-25-27(32)24-28(33)29(30(25)34)26(31)23-21-19-17-14-12-10-8-6-4-2/h24,32-34H,3-23H2,1-2H3
Standard InChI Key: SOUJLPAHIQSVAN-UHFFFAOYSA-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: 476.74 | Molecular Weight (Monoisotopic): 476.3866 | AlogP: 9.37 | #Rotatable Bonds: 22 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.28 | CX Basic pKa: ┄ | CX LogP: 12.03 | CX LogD: 11.97 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: 0.79 |
| 1. Oslund RC, Cermak N, Verlinde CL, Gelb MH.. (2008) Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA., 18 (20): [PMID:18818074] [10.1016/j.bmcl.2008.09.041] |
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