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ID: ALA3818718
Max Phase: Preclinical
Molecular Formula: C14H15Cl2NO2
Molecular Weight: 300.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H15Cl2NO2/c1-9(2)8-17-13(18)7-12(16)14(17,19)10-3-5-11(15)6-4-10/h3-7,9,19H,8H2,1-2H3
Standard InChI Key: WPYMWXDQFWEQDG-UHFFFAOYSA-N
Associated Targets(Human)
AGS 1999 Activities
Associated Targets(non-human)
Cholecystokinin A receptor 1695 Activities
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Cholecystokinin A receptor 976 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: 300.18 | Molecular Weight (Monoisotopic): 299.0480 | AlogP: 3.11 | #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: 11.09 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -0.11 |
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):