ID: ALA485614
Chembl Id: CHEMBL485614
PubChem CID: 44588789
Max Phase: Preclinical
Molecular Formula: C30H50O4
Molecular Weight: 474.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
Standard InChI: InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-23-26(30(34)24-29(25)33)28(32)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3
Standard InChI Key: WUVPXYNLBRCQBZ-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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| Molecular Weight: 474.73 | Molecular Weight (Monoisotopic): 474.3709 | AlogP: 9.30 | #Rotatable Bonds: 22 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.19 | CX Basic pKa: ┄ | CX LogP: 11.18 | CX LogD: 10.75 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.13 | Np Likeness Score: 0.28 |
| 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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