| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA146206
Max Phase: Preclinical
Molecular Formula: C29H32N4O5
Molecular Weight: 516.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C29H32N4O5/c1-21(2)33(24-16-10-5-11-17-24)26(34)20-32(23-14-8-4-9-15-23)28(37)25(18-19-27(35)36)31-29(38)30-22-12-6-3-7-13-22/h3-17,21,25H,18-20H2,1-2H3,(H,35,36)(H2,30,31,38)/t25-/m1/s1
Standard InChI Key: UYHYPASNCCHSSE-RUZDIDTESA-N
Associated Targets(Human)
Cholecystokinin receptor 506 Activities
Cholecystokinin A receptor 4460 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cholecystokinin B receptor 3550 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 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: 516.60 | Molecular Weight (Monoisotopic): 516.2373 | AlogP: 4.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 119.05 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -0.99 |
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):