| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA357983
Max Phase: Preclinical
Molecular Formula: C30H34N4O6
Molecular Weight: 546.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc2ccccc2)c2ccccc2)C(C)C)cc1
Standard InChI: InChI=1S/C30H34N4O6/c1-21(2)34(24-14-16-25(40-3)17-15-24)27(35)20-33(23-12-8-5-9-13-23)29(38)26(18-19-28(36)37)32-30(39)31-22-10-6-4-7-11-22/h4-17,21,26H,18-20H2,1-3H3,(H,36,37)(H2,31,32,39)/t26-/m1/s1
Standard InChI Key: AJNASFIBGRDDNH-AREMUKBSSA-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: 546.62 | Molecular Weight (Monoisotopic): 546.2478 | AlogP: 4.52 | #Rotatable Bonds: 12 |
| Polar Surface Area: 128.28 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -1.01 |
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):