| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290812
Max Phase: Preclinical
Molecular Formula: C19H24F3NO3
Molecular Weight: 371.40
Associated Items:
Representations
Canonical SMILES: CCC[C@]1(O)CC[C@@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1
Standard InChI: InChI=1S/C19H24F3NO3/c1-2-7-18(25)10-8-17(9-11-18)12-13-23(16(17)24)14-3-5-15(6-4-14)26-19(20,21)22/h3-6,25H,2,7-13H2,1H3/t17-,18-
Standard InChI Key: YJVSFAZOEDSXEX-IYARVYRRSA-N
Associated Targets(Human)
Hormone sensitive lipase 506 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 371.40 | Molecular Weight (Monoisotopic): 371.1708 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.13 |
References
| 1. Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M.. (2016) A Real-World Perspective on Molecular Design., 59 (9): [PMID:26878596] [10.1021/acs.jmedchem.5b01875] |
Source
Source(1):