| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2370335
Max Phase: Preclinical
Molecular Formula: C34H40N6O7
Molecular Weight: 644.73
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)CC(=O)N2)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C34H40N6O7/c1-2-7-20-12-13-40(34(47)26-15-22-18-36-23-11-6-10-21(29(22)23)16-27(41)37-26)30(20)33(46)39-25(17-28(42)43)32(45)38-24(31(35)44)14-19-8-4-3-5-9-19/h3-6,8-11,18,20,24-26,30,36H,2,7,12-17H2,1H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t20-,24+,25+,26+,30-/m1/s1
Standard InChI Key: LCBZYCKATXAHNQ-KACMMHQYSA-N
Associated Targets(non-human)
Cholecystokinin B receptor 729 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: 644.73 | Molecular Weight (Monoisotopic): 644.2958 | AlogP: 0.94 | #Rotatable Bonds: 12 |
| Polar Surface Area: 203.79 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 0.98 | CX LogD: -2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.17 | Np Likeness Score: 0.19 |
References
| 1. Semple G, Ryder H, Kendrick DA, Batt AR, Mathews E, Rooker DP, Szelke M, Nishida A, Miyata K. (1996) Identification and biological activity of novel peptidomimetic gastrin/CCK-B receptor agonists, 6 (24): [10.1016/S0960-894X(96)00546-X] |
Source
Source(1):