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ID: ALA3818215
Max Phase: Preclinical
Molecular Formula: C14H16ClNO2
Molecular Weight: 265.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1
Standard InChI: InChI=1S/C14H16ClNO2/c1-10(2)9-16-13(17)8-12(15)14(16,18)11-6-4-3-5-7-11/h3-8,10,18H,9H2,1-2H3
Standard InChI Key: ZHJMELMYXXSCOP-UHFFFAOYSA-N
Associated Targets(Human)
AGS 1999 Activities
Associated Targets(non-human)
Cholecystokinin A receptor 1695 Activities
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MAC13 45 Activities
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MAC16 28 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 265.74 | Molecular Weight (Monoisotopic): 265.0870 | AlogP: 2.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: 0.06 |
References
| 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
Source(1):