ID: ALA4574460
Chembl Id: CHEMBL4574460
PubChem CID: 155564517
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O4
Molecular Weight: 330.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1ccc(C(=O)O)c(NC(=O)COc2ccccc2Cl)c1
Standard InChI: InChI=1S/C16H11ClN2O4/c17-12-3-1-2-4-14(12)23-9-15(20)19-13-7-10(8-18)5-6-11(13)16(21)22/h1-7H,9H2,(H,19,20)(H,21,22)
Standard InChI Key: WJLVYUKIYBBAIL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 330.73 | Molecular Weight (Monoisotopic): 330.0407 | AlogP: 2.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.90 |
| 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] |
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