| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3765497
Max Phase: Preclinical
Molecular Formula: C23H19Cl2F2NO5S
Molecular Weight: 530.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)cc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C23H19Cl2F2NO5S/c1-14(15-2-4-16(5-3-15)20-11-6-17(24)12-21(20)25)28(13-22(29)30)34(31,32)19-9-7-18(8-10-19)33-23(26)27/h2-12,14,23H,13H2,1H3,(H,29,30)/t14-/m1/s1
Standard InChI Key: QJWNOQBDIXMTTK-CQSZACIVSA-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: 530.38 | Molecular Weight (Monoisotopic): 529.0329 | AlogP: 6.10 | #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: 3.15 | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.38 |
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):