ID: ALA3818877
Chembl Id: CHEMBL3818877
PubChem CID: 127049695
Max Phase: Preclinical
Molecular Formula: C16H12ClNO2
Molecular Weight: 285.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(Cl)C(O)(c2ccccc2)N1c1ccccc1
Standard InChI: InChI=1S/C16H12ClNO2/c17-14-11-15(19)18(13-9-5-2-6-10-13)16(14,20)12-7-3-1-4-8-12/h1-11,20H
Standard InChI Key: TVCSVCGTOXFBLW-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: 285.73 | Molecular Weight (Monoisotopic): 285.0557 | AlogP: 3.00 | #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: 11.01 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -0.08 |
| 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] |
Source(1):
