| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202140
Max Phase: Preclinical
Molecular Formula: C18H14ClFN4O3
Molecular Weight: 388.79
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)ccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2
Standard InChI: InChI=1S/C18H14ClFN4O3/c1-9-6-10(20)2-3-13(9)27-18-11-4-5-24(7-12(11)21-8-22-18)15-14(19)16(25)23-17(15)26/h2-3,6,8H,4-5,7H2,1H3,(H,23,25,26)
Standard InChI Key: WHIMDTSXDZGYQL-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 5 300 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.79 | Molecular Weight (Monoisotopic): 388.0738 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 2.07 | CX LogP: 2.09 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.07 |
References
| 1. Zhang Z, Chen L, Tian H, Liu M, Jiang S, Shen J, Wang K, Cao Z.. (2022) Discovery of pyrroledione analogs as potent transient receptor potential canonical channel 5 inhibitors., 61 [PMID:35143983] [10.1016/j.bmcl.2022.128612] |
Source
Source(1):