ID: ALA3819054
Chembl Id: CHEMBL3819054
PubChem CID: 89913710
Max Phase: Preclinical
Molecular Formula: C13H13Cl2NO2
Molecular Weight: 286.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H13Cl2NO2/c1-8(2)16-12(17)7-11(15)13(16,18)9-3-5-10(14)6-4-9/h3-8,18H,1-2H3
Standard InChI Key: OCQGGNQKFOPQMU-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: 286.16 | Molecular Weight (Monoisotopic): 285.0323 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.08 | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -0.07 |
| 1. Lattmann E, Russell ST, Schwalbe CH, Shortt A, Balaram PN, Theochari E, Alharbi M, Narayanan R, Lattmann P. (2016) Cholecystokinin-1 receptor antagonists: 5-hydroxy-5-aryl-pyrrol-2-ones as anticancer agents, 7 (6): [10.1039/C6MD00052E] |
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