ID: ALA4472038
Chembl Id: CHEMBL4472038
PubChem CID: 155535515
Max Phase: Preclinical
Molecular Formula: C18H13ClN2O4S
Molecular Weight: 388.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(COc1ccccc1Cl)Nc1cc(-c2nccs2)ccc1C(=O)O
Standard InChI: InChI=1S/C18H13ClN2O4S/c19-13-3-1-2-4-15(13)25-10-16(22)21-14-9-11(17-20-7-8-26-17)5-6-12(14)18(23)24/h1-9H,10H2,(H,21,22)(H,23,24)
Standard InChI Key: DVRJELPWSOJIOD-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: 388.83 | Molecular Weight (Monoisotopic): 388.0285 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.39 | CX Basic pKa: 2.44 | CX LogP: 4.04 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.96 |
| 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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