ID: ALA3818437
Chembl Id: CHEMBL3818437
PubChem CID: 89913304
Max Phase: Preclinical
Molecular Formula: C13H12ClNO2
Molecular Weight: 249.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(Cl)C(O)(c2ccccc2)N1C1CC1
Standard InChI: InChI=1S/C13H12ClNO2/c14-11-8-12(16)15(10-6-7-10)13(11,17)9-4-2-1-3-5-9/h1-5,8,10,17H,6-7H2
Standard InChI Key: OYIWDRIIQIEMQU-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: 249.70 | Molecular Weight (Monoisotopic): 249.0557 | AlogP: 1.96 | #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: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: 0.24 |
| 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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