| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3763853
Max Phase: Preclinical
Molecular Formula: C22H17Cl2F2NO5S
Molecular Weight: 516.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(Cc1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C22H17Cl2F2NO5S/c23-19-6-2-5-18(21(19)24)15-4-1-3-14(11-15)12-27(13-20(28)29)33(30,31)17-9-7-16(8-10-17)32-22(25)26/h1-11,22H,12-13H2,(H,28,29)
Standard InChI Key: GACAGLGOFWVWLR-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: 516.35 | Molecular Weight (Monoisotopic): 515.0173 | AlogP: 5.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.25 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.59 |
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):