| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351025
Max Phase: Preclinical
Molecular Formula: C33H42N4O6
Molecular Weight: 590.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
Standard InChI: InChI=1S/C33H42N4O6/c1-22-10-6-9-15-28(22)43-32(42)37-33(2,19-24-20-34-27-14-8-7-13-26(24)27)31(41)36-25(18-23-11-4-3-5-12-23)21-35-29(38)16-17-30(39)40/h3-5,7-8,11-14,20,22,25,28,34H,6,9-10,15-19,21H2,1-2H3,(H,35,38)(H,36,41)(H,37,42)(H,39,40)/t22-,25+,28-,33-/m1/s1
Standard InChI Key: GSYVDJLSYYQNDQ-MVTZBWMBSA-N
Associated Targets(non-human)
Cholecystokinin B receptor 792 Activities
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: 590.72 | Molecular Weight (Monoisotopic): 590.3104 | AlogP: 4.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 149.62 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -0.08 |
References
| 1. Higginbottom M, Kneen C, Ratcliffe GS.. (1992) Rationally designed "dipeptoid" analogues of CCK. A Free-Wilson/Fujita-Ban analysis of some alpha-methyltryptophan derivatives as CCK-B antagonists., 35 (9): [PMID:1578483] [10.1021/jm00087a011] |
Source
Source(1):