| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351023
Max Phase: Preclinical
Molecular Formula: C35H42N4O6
Molecular Weight: 614.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1)C2
Standard InChI: InChI=1S/C35H42N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-15,20,24,27-28,36H,16-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b15-14+/t24?,27-,28-,34?,35+/m0/s1
Standard InChI Key: ZOBYBPGAJWUXBY-NFSAJQKQSA-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: 614.74 | Molecular Weight (Monoisotopic): 614.3104 | AlogP: 5.02 | #Rotatable Bonds: 11 |
| Polar Surface Area: 149.62 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: 0.39 |
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):