ID: ALA384823
Max Phase: Preclinical
Molecular Formula: C15H17NaO4
Molecular Weight: 262.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)[O-])cc2c1CC1(CCCCC1)O2.[Na+]
Standard InChI: InChI=1S/C15H18O4.Na/c1-18-12-7-10(14(16)17)8-13-11(12)9-15(19-13)5-3-2-4-6-15;/h7-8H,2-6,9H2,1H3,(H,16,17);/q;+1/p-1
Standard InChI Key: QBSMBFHUQMURLK-UHFFFAOYSA-M
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: 262.30 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 3.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: -0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.53 |
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):