| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704896
Max Phase: Preclinical
Molecular Formula: C25H34N2O6
Molecular Weight: 458.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC1C(=O)N(C(CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)C1c1ccc(O)cc1
Standard InChI: InChI=1S/C25H34N2O6/c1-14(2)12-18-21(16-7-9-17(28)10-8-16)24(31)27(22(18)29)20(13-15(3)4)23(30)26-11-5-6-19(26)25(32)33/h7-10,14-15,18-21,28H,5-6,11-13H2,1-4H3,(H,32,33)/t18?,19-,20?,21?/m0/s1
Standard InChI Key: BAVODANIEJCWNH-SAOGTBAESA-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: 458.56 | Molecular Weight (Monoisotopic): 458.2417 | AlogP: 3.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: 0.25 |
References
| 1. (2015) Compounds from Antrodia cinnamomea and use thereof, |
Source
Source(1):