| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2260903
Max Phase: Preclinical
Molecular Formula: C20H21F2NO3
Molecular Weight: 361.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F
Standard InChI: InChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)18(16-11(21)6-5-7-12(16)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,18,23H,8-9H2,1-4H3
Standard InChI Key: BJTPAIUOFAXXRP-UHFFFAOYSA-N
Associated Targets(non-human)
Ileum 74 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: 361.39 | Molecular Weight (Monoisotopic): 361.1489 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.84 |
References
| 1. Gupta V, Misra U. (2008) Synthesis and cardiovascular activity of difluro-substituted hexahydroquinoline, 17 (2): [10.1007/s00044-007-9078-8] |
Source
Source(1):