ID: ALA485443
Chembl Id: CHEMBL485443
PubChem CID: 44588788
Max Phase: Preclinical
Molecular Formula: C21H32O5
Molecular Weight: 364.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
Standard InChI: InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-16(23)18-20(25)14(2)19(24)17(15(3)22)21(18)26/h24-26H,4-13H2,1-3H3
Standard InChI Key: HANBALNYYYHWDJ-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: 364.48 | Molecular Weight (Monoisotopic): 364.2250 | AlogP: 5.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 94.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: ┄ | CX LogP: 7.99 | CX LogD: 7.85 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: 0.94 |
| 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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