| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572363
Max Phase: Preclinical
Molecular Formula: C29H27F2N3O2
Molecular Weight: 487.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Standard InChI: InChI=1S/C29H27F2N3O2/c30-24-13-9-22(10-14-24)29(36,23-11-15-25(31)16-12-23)27-17-19-34(32-27)28(35)33-18-5-4-8-26(33)20-21-6-2-1-3-7-21/h1-3,6-7,9-17,19,26,36H,4-5,8,18,20H2/t26-/m1/s1
Standard InChI Key: KFEJEEXFFSNLHM-AREMUKBSSA-N
Associated Targets(non-human)
Sn1-specific diacylglycerol lipase alpha 127 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 487.55 | Molecular Weight (Monoisotopic): 487.2071 | AlogP: 5.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -0.82 |
References
| 1. Janssen APA, van Hengst JMA, Béquignon OJM, Deng H, van Westen GJP, van der Stelt M.. (2019) Structure Kinetics Relationships and Molecular Dynamics Show Crucial Role for Heterocycle Leaving Group in Irreversible Diacylglycerol Lipase Inhibitors., 62 (17): [PMID:31437392] [10.1021/acs.jmedchem.9b00686] |
Source
Source(1):