ID: ALA484180
Chembl Id: CHEMBL484180
PubChem CID: 44588821
Max Phase: Preclinical
Molecular Formula: C31H52O3
Molecular Weight: 472.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
Standard InChI: InChI=1S/C31H52O3/c1-4-6-8-10-12-14-16-18-20-22-29(32)27-24-26(3)25-28(31(27)34)30(33)23-21-19-17-15-13-11-9-7-5-2/h24-25,34H,4-23H2,1-3H3
Standard InChI Key: GPFXRCHFIXNWER-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: 472.75 | Molecular Weight (Monoisotopic): 472.3916 | AlogP: 9.91 | #Rotatable Bonds: 22 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.17 | CX Basic pKa: ┄ | CX LogP: 12.00 | CX LogD: 11.99 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.13 | Np Likeness Score: 0.16 |
| 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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