ID: ALA216298
Max Phase: Preclinical
Molecular Formula: C16H22O3
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(O)ccc1O2
Standard InChI: InChI=1S/C16H22O3/c1-10-4-7-14(18)15(2,3)16(10)9-11-8-12(17)5-6-13(11)19-16/h5-6,8,10,14,17-18H,4,7,9H2,1-3H3/t10-,14+,16+/m0/s1
Standard InChI Key: LCCNGMPSHBOPBJ-DRZCJDIDSA-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: 262.35 | Molecular Weight (Monoisotopic): 262.1569 | AlogP: 2.88 | #Rotatable Bonds: 0 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: 2.66 |
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):