ID: ALA1716659
Chembl Id: CHEMBL1716659
PubChem CID: 4425600
Max Phase: Preclinical
Molecular Formula: C17H16ClNO4
Molecular Weight: 333.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C17H16ClNO4/c1-23-14-7-5-11(6-8-14)17(22)19-15(10-16(20)21)12-3-2-4-13(18)9-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
Standard InChI Key: DIGXYAOMVUWFKX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 333.77 | Molecular Weight (Monoisotopic): 333.0768 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| 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: 3.82 | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.86 |
| 1. PubChem BioAssay data set, |
Source(1):
