| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351024
Max Phase: Preclinical
Molecular Formula: C36H42N4O6
Molecular Weight: 626.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
Standard InChI: InChI=1S/C36H42N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-12,20,23-26,28,33,37H,13-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/b12-11+/t23?,24?,25?,26?,28-,33?,36+/m0/s1
Standard InChI Key: SBBCWLUBBJWDTN-PKIUTDBJSA-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: 626.75 | Molecular Weight (Monoisotopic): 626.3104 | AlogP: 4.50 | #Rotatable Bonds: 12 |
| 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: 3.33 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.19 | 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):