ID: ALA3955075
Chembl Id: CHEMBL3955075
PubChem CID: 118533504
Max Phase: Preclinical
Molecular Formula: C19H17NO3S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2ccccc2)cc1C(CC(=O)O)c1nccs1
Standard InChI: InChI=1S/C19H17NO3S/c1-23-17-8-7-14(13-5-3-2-4-6-13)11-15(17)16(12-18(21)22)19-20-9-10-24-19/h2-11,16H,12H2,1H3,(H,21,22)
Standard InChI Key: XCVOODISXBRLGP-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: Small molecule | 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: 339.42 | Molecular Weight (Monoisotopic): 339.0929 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.50 | CX Basic pKa: 2.32 | CX LogP: 3.75 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.36 |
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source(1):
