| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3764377
Max Phase: Preclinical
Molecular Formula: C23H18F5NO6S
Molecular Weight: 531.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C23H18F5NO6S/c24-22(25)34-17-8-10-18(11-9-17)36(32,33)29(14-21(30)31)13-15-4-3-5-16(12-15)19-6-1-2-7-20(19)35-23(26,27)28/h1-12,22H,13-14H2,(H,30,31)
Standard InChI Key: UJIVGLYKHVAGFS-UHFFFAOYSA-N
Associated Targets(Human)
DAGLA Tchem Sn1-specific diacylglycerol lipase alpha (416 Activities)
Liver microsome (8277 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NR1I2 Tchem Pregnane X receptor (6667 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Liver microsome (4459 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 531.46 | Molecular Weight (Monoisotopic): 531.0775 | AlogP: 5.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.14 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.07 | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.47 |
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):