ID: ALA3818578
Chembl Id: CHEMBL3818578
PubChem CID: 89913094
Max Phase: Preclinical
Molecular Formula: C13H14ClNO2
Molecular Weight: 251.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1C(=O)C=C(Cl)C1(O)c1ccccc1
Standard InChI: InChI=1S/C13H14ClNO2/c1-9(2)15-12(16)8-11(14)13(15,17)10-6-4-3-5-7-10/h3-9,17H,1-2H3
Standard InChI Key: UXPPKMCUSKUGFV-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: 251.71 | Molecular Weight (Monoisotopic): 251.0713 | AlogP: 2.21 | #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: 11.11 | CX Basic pKa: ┄ | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: 0.11 |
| 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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