| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704873
Max Phase: Preclinical
Molecular Formula: C17H21NO6
Molecular Weight: 335.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC1C(=O)N(C(CO)C(=O)O)C(=O)C1c1ccc(O)cc1
Standard InChI: InChI=1S/C17H21NO6/c1-9(2)7-12-14(10-3-5-11(20)6-4-10)16(22)18(15(12)21)13(8-19)17(23)24/h3-6,9,12-14,19-20H,7-8H2,1-2H3,(H,23,24)
Standard InChI Key: ULAHURMFRLEUCJ-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: 335.36 | Molecular Weight (Monoisotopic): 335.1369 | AlogP: 0.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.14 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 1.32 | CX LogD: -2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 0.69 |
References
| 1. (2015) Compounds from Antrodia cinnamomea and use thereof, |
Source
Source(1):