| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704897
Max Phase: Preclinical
Molecular Formula: C28H32N2O6
Molecular Weight: 492.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC1C(=O)N(C(Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)C1c1ccc(O)cc1
Standard InChI: InChI=1S/C28H32N2O6/c1-17(2)15-21-24(19-10-12-20(31)13-11-19)27(34)30(25(21)32)23(16-18-7-4-3-5-8-18)26(33)29-14-6-9-22(29)28(35)36/h3-5,7-8,10-13,17,21-24,31H,6,9,14-16H2,1-2H3,(H,35,36)/t21?,22-,23?,24?/m0/s1
Standard InChI Key: QVECQGYCNHIOSP-REDCPHJYSA-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: 492.57 | Molecular Weight (Monoisotopic): 492.2260 | AlogP: 3.19 | #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: 3.63 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: 0.18 |
References
| 1. (2015) Compounds from Antrodia cinnamomea and use thereof, |
Source
Source(1):