| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435014
Max Phase: Preclinical
Molecular Formula: C22H27ClF6N4O2
Molecular Weight: 528.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1
Standard InChI: InChI=1S/C22H27ClF6N4O2/c23-16-4-3-15(18(12-16)33-7-5-17-2-1-6-32(17)14-33)13-30-8-10-31(11-9-30)20(34)35-19(21(24,25)26)22(27,28)29/h3-4,12,17,19H,1-2,5-11,13-14H2/t17-/m1/s1
Standard InChI Key: QWEZIISMUXKJCH-QGZVFWFLSA-N
Associated Targets(Human)
LDL-associated phospholipase A2 1338 Activities
Monoacylglycerol lipase ABHD6 331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoglyceride lipase 1909 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Monoglyceride lipase 234 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 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: 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: 528.93 | Molecular Weight (Monoisotopic): 528.1727 | AlogP: 4.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.94 | CX LogP: 4.77 | CX LogD: 4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.53 | Np Likeness Score: -1.10 |
References
| 1. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA.. (2018) Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders., 61 (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951] |
Source
Source(1):