ID: ALA455273
Chembl Id: CHEMBL455273
PubChem CID: 44588787
Max Phase: Preclinical
Molecular Formula: C11H12O5
Molecular Weight: 224.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
Standard InChI: InChI=1S/C11H12O5/c1-4-9(14)7(5(2)12)11(16)8(6(3)13)10(4)15/h14-16H,1-3H3
Standard InChI Key: QQARVDDXXOAGRJ-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 |
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| Molecular Weight: 224.21 | Molecular Weight (Monoisotopic): 224.0685 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.82 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 0.95 |
| 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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