| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471552
Max Phase: Preclinical
Molecular Formula: C15H10Cl3NO4
Molecular Weight: 374.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1Cl)Nc1cc(Cl)c(Cl)cc1C(=O)O
Standard InChI: InChI=1S/C15H10Cl3NO4/c16-9-3-1-2-4-13(9)23-7-14(20)19-12-6-11(18)10(17)5-8(12)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)
Standard InChI Key: FWPJLHJZWJQEJX-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 4 31 Activities
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: 374.61 | Molecular Weight (Monoisotopic): 372.9675 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.51 |
References
| 1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL.. (2019) Optimizing TRPM4 inhibitors in the MHFP6 chemical space., 166 [PMID:30708257] [10.1016/j.ejmech.2019.01.048] |
Source
Source(1):