| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3351057
Max Phase: Preclinical
Molecular Formula: C42H47N5O7
Molecular Weight: 733.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
Standard InChI: InChI=1S/C42H47N5O7/c1-42(2,3)54-41(53)34(22-29-25-43-32-21-12-11-20-31(29)32)45-40(52)37(27-15-7-6-8-16-27)46-38(50)33(24-36(48)49)44-39(51)35(47(4)5)23-28-18-13-17-26-14-9-10-19-30(26)28/h6-21,25,33-35,37,43H,22-24H2,1-5H3,(H,44,51)(H,45,52)(H,46,50)(H,48,49)/t33-,34-,35-,37-/m0/s1
Standard InChI Key: HQWFKIKZWCAFFU-SZHYKVQFSA-N
Associated Targets(Human)
Cholecystokinin B receptor 3550 Activities
Associated Targets(non-human)
Cholecystokinin A receptor 976 Activities
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Cholecystokinin B receptor 729 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 733.87 | Molecular Weight (Monoisotopic): 733.3475 | AlogP: 4.68 | #Rotatable Bonds: 15 |
| Polar Surface Area: 169.93 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 7.39 | CX LogP: 2.29 | CX LogD: 2.05 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.10 | Np Likeness Score: -0.08 |
References
| 1. Corringer PJ, Weng JH, Ducos B, Durieux C, Boudeau P, Bohme A, Roques BP.. (1993) CCK-B agonist or antagonist activities of structurally hindered and peptidase-resistant Boc-CCK4 derivatives., 36 (1): [PMID:8421283] [10.1021/jm00053a022] |
Source
Source(1):