| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291436
Max Phase: Preclinical
Molecular Formula: C21H20ClF3N2O4S
Molecular Weight: 488.92
Associated Items:
Representations
Canonical SMILES: O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1Cl)CC2
Standard InChI: InChI=1S/C21H20ClF3N2O4S/c22-17-3-1-2-4-18(17)32(29,30)26-12-9-20(10-13-26)11-14-27(19(20)28)15-5-7-16(8-6-15)31-21(23,24)25/h1-8H,9-14H2
Standard InChI Key: BNJPPDSHPNSOGD-UHFFFAOYSA-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: 488.92 | Molecular Weight (Monoisotopic): 488.0784 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.48 |
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):