ID: ALA4439848
Chembl Id: CHEMBL4439848
PubChem CID: 155514237
Max Phase: Preclinical
Molecular Formula: C16H14ClNO4
Molecular Weight: 319.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(NC(=O)COc2ccccc2Cl)c1C(=O)O
Standard InChI: InChI=1S/C16H14ClNO4/c1-10-5-4-7-12(15(10)16(20)21)18-14(19)9-22-13-8-3-2-6-11(13)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
Standard InChI Key: CZJKZDZMDNBDDN-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: 319.74 | Molecular Weight (Monoisotopic): 319.0611 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.45 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.45 |
| 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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