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ID: ALA3818410
Max Phase: Preclinical
Molecular Formula: C17H14ClNO2
Molecular Weight: 299.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(Cl)C(O)(c2ccccc2)N1Cc1ccccc1
Standard InChI: InChI=1S/C17H14ClNO2/c18-15-11-16(20)19(12-13-7-3-1-4-8-13)17(15,21)14-9-5-2-6-10-14/h1-11,21H,12H2
Standard InChI Key: PSAAJCUJOJAQJZ-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
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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: 299.76 | Molecular Weight (Monoisotopic): 299.0713 | AlogP: 3.00 | #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: 11.11 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.95 | Np Likeness Score: -0.08 |
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):