| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3400294
Max Phase: Preclinical
Molecular Formula: C32H40N6O7
Molecular Weight: 620.71
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C32H40N6O7/c1-3-4-13-24(36-31(44)26(35-19(2)39)16-21-18-34-23-14-9-8-12-22(21)23)30(43)38-27(17-28(40)41)32(45)37-25(29(33)42)15-20-10-6-5-7-11-20/h5-12,14,18,24-27,34H,3-4,13,15-17H2,1-2H3,(H2,33,42)(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,40,41)/t24-,25-,26-,27-/m0/s1
Standard InChI Key: KPZOPIJZBRPMTK-FWEHEUNISA-N
Associated Targets(Human)
Cholecystokinin B receptor 3550 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 620.71 | Molecular Weight (Monoisotopic): 620.2958 | AlogP: 1.06 | #Rotatable Bonds: 17 |
| Polar Surface Area: 212.58 | Molecular Species: ACID | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: -2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 0.04 |
References
| 1. Elshan NG, Jayasundera T, Weber CS, Lynch RM, Mash EA.. (2015) Development of a time-resolved fluorescence probe for evaluation of competitive binding to the cholecystokinin 2 receptor., 23 (8): [PMID:25769518] [10.1016/j.bmc.2015.02.028] |
Source
Source(1):