ID: ALA3819216
Chembl Id: CHEMBL3819216
PubChem CID: 89913002
Max Phase: Preclinical
Molecular Formula: C16H18ClNO2
Molecular Weight: 291.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(Cl)C(O)(c2ccccc2)N1C1CCCCC1
Standard InChI: InChI=1S/C16H18ClNO2/c17-14-11-15(19)18(13-9-5-2-6-10-13)16(14,20)12-7-3-1-4-8-12/h1,3-4,7-8,11,13,20H,2,5-6,9-10H2
Standard InChI Key: RQYIHKLBOXCSLR-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: 291.78 | Molecular Weight (Monoisotopic): 291.1026 | AlogP: 3.13 | #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: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 0.18 |
| 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):
