ID: ALA217674
Max Phase: Preclinical
Molecular Formula: C18H24O4
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc2c(cc1O)C[C@@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C
Standard InChI: InChI=1S/C18H24O4/c1-10-5-6-16(21)17(3,4)18(10)9-12-7-14(20)13(11(2)19)8-15(12)22-18/h7-8,10,16,20-21H,5-6,9H2,1-4H3/t10-,16+,18+/m0/s1
Standard InChI Key: RYEIGWLPNHBHCW-FEMPBKKVSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 304.39 | Molecular Weight (Monoisotopic): 304.1675 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: 2.30 |
References
| 1. Useglio M, Castellano PM, Operto MA, Torres R, Kaufman TS.. (2006) Synthesis of 3H-spiro[benzofuran-2,1'-cyclohexane] derivatives from naturally occurring filifolinol and their classical complement pathway inhibitory activity., 16 (19): [PMID:16875818] [10.1016/j.bmcl.2006.07.029] |
Source
Source(1):