| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351020
Max Phase: Preclinical
Molecular Formula: C34H42N4O6
Molecular Weight: 602.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
Standard InChI: InChI=1S/C34H42N4O6/c1-33(2)23-15-16-34(33,3)28(18-23)44-32(43)38-26(17-22-19-35-25-12-8-7-11-24(22)25)31(42)36-20-27(21-9-5-4-6-10-21)37-29(39)13-14-30(40)41/h4-12,19,23,26-28,35H,13-18,20H2,1-3H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t23?,26-,27+,28+,34?/m1/s1
Standard InChI Key: ILWXHLIUTUDRGP-UVXZJMSTSA-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: 602.73 | Molecular Weight (Monoisotopic): 602.3104 | AlogP: 4.86 | #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: 4.18 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: 0.32 |
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):