| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA252559
Max Phase: Preclinical
Molecular Formula: C28H29N3O3
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)c1
Standard InChI: InChI=1S/C28H29N3O3/c32-26(29-22-8-4-7-21(12-22)27(33)34)24-23(30-25(31-24)20-5-2-1-3-6-20)16-28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,12,17-19H,9-11,13-16H2,(H,29,32)(H,30,31)(H,33,34)
Standard InChI Key: ADEJXGSEAKUDLU-UHFFFAOYSA-N
Associated Targets(non-human)
Cholecystokinin B receptor 729 Activities
Cholecystokinin A receptor 976 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 455.56 | Molecular Weight (Monoisotopic): 455.2209 | AlogP: 5.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.08 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 3.37 | CX LogP: 5.11 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.74 |
References
| 1. Low CM, Vinter JG.. (2008) Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points., 51 (3): [PMID:18201065] [10.1021/jm070880t] |
Source
Source(1):