| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704892
Max Phase: Preclinical
Molecular Formula: C21H26N2O7
Molecular Weight: 418.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC1C(=O)N(CCC(=O)C(=O)NC(C)C(=O)O)C(=O)C1c1ccc(O)cc1
Standard InChI: InChI=1S/C21H26N2O7/c1-11(2)10-15-17(13-4-6-14(24)7-5-13)20(28)23(19(15)27)9-8-16(25)18(26)22-12(3)21(29)30/h4-7,11-12,15,17,24H,8-10H2,1-3H3,(H,22,26)(H,29,30)
Standard InChI Key: CWOSRYXGUJNLNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 903 Activities
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: 418.45 | Molecular Weight (Monoisotopic): 418.1740 | AlogP: 1.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.08 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.25 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: -1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: 0.24 |
References
| 1. (2015) Compounds from Antrodia cinnamomea and use thereof, |
Source
Source(1):