| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3763737
Max Phase: Preclinical
Molecular Formula: C23H24N2O5S
Molecular Weight: 440.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1
Standard InChI: InChI=1S/C23H24N2O5S/c1-23(2)11-10-17-13-19(8-9-20(17)30-23)31(28,29)25(15-21(26)27)14-18-6-3-5-16-7-4-12-24-22(16)18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,26,27)
Standard InChI Key: LWBCCDUAQWZGLW-UHFFFAOYSA-N
Associated Targets(Human)
DAGLA Tchem Sn1-specific diacylglycerol lipase alpha (416 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: 440.52 | Molecular Weight (Monoisotopic): 440.1406 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.80 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.18 | CX Basic pKa: 4.17 | CX LogP: 2.32 | CX LogD: -0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -0.86 |
References
| 1. Chupak LS, Zheng X, Hu S, Huang Y, Ding M, Lewis MA, Westphal RS, Blat Y, McClure A, Gentles RG.. (2016) Structure activity relationship studies on chemically non-reactive glycine sulfonamide inhibitors of diacylglycerol lipase., 24 (7): [PMID:26917221] [10.1016/j.bmc.2016.02.006] |
Source
Source(1):