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ID: ALA421778
Max Phase: Preclinical
Molecular Formula: C26H28N4O3
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(C(=O)CN(C(=O)CNC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C26H28N4O3/c1-20(2)30(23-16-10-5-11-17-23)25(32)19-29(22-14-8-4-9-15-22)24(31)18-27-26(33)28-21-12-6-3-7-13-21/h3-17,20H,18-19H2,1-2H3,(H2,27,28,33)
Standard InChI Key: HONVEEQHGVXUMK-UHFFFAOYSA-N
Associated Targets(Human)
Cholecystokinin receptor 506 Activities
Cholecystokinin A receptor 4460 Activities
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Cholecystokinin B receptor 3550 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 444.54 | Molecular Weight (Monoisotopic): 444.2161 | AlogP: 4.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.53 |
References
| 1. Hirst GC, Queen KL, Sugg EF, Willson TM. (1997) Conversion of acyclic nonpeptide CCK antagonists into CCK agonists, 7 (5): [10.1016/S0960-894X(97)00062-0] |
Source
Source(1):