ID: ALA1737011
Chembl Id: CHEMBL1737011
PubChem CID: 3524236
Max Phase: Preclinical
Molecular Formula: C11H9Cl4NO4
Molecular Weight: 361.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
Standard InChI: InChI=1S/C11H9Cl4NO4/c1-2-18-9(17)16-11(10(13,14)15)19-7-4-3-6(12)5-8(7)20-11/h3-5H,2H2,1H3,(H,16,17)
Standard InChI Key: HAURKXAZNFVGAW-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: 361.01 | Molecular Weight (Monoisotopic): 358.9286 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.73 | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.76 |
| 1. PubChem BioAssay data set, |
Source(1):
