| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351021
Max Phase: Preclinical
Molecular Formula: C32H38N4O6
Molecular Weight: 574.68
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)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
Standard InChI: InChI=1S/C32H38N4O6/c1-21-10-6-9-15-27(21)42-31(41)36-32(2,18-23-19-33-25-14-8-7-13-24(23)25)30(40)34-20-26(22-11-4-3-5-12-22)35-28(37)16-17-29(38)39/h3-5,7-8,11-14,16-17,19,21,26-27,33H,6,9-10,15,18,20H2,1-2H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)/b17-16+/t21-,26+,27-,32-/m1/s1
Standard InChI Key: DNLNHTHACYWSIA-AZYZEVHBSA-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: 574.68 | Molecular Weight (Monoisotopic): 574.2791 | AlogP: 4.39 | #Rotatable Bonds: 11 |
| 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: 3.46 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.21 | 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):