| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557012
Max Phase: Preclinical
Molecular Formula: C96H139N15O29S
Molecular Weight: 1999.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/m0/s1
Standard InChI Key: OKQYFUTVJIHUEB-UCFSWNRUSA-N
Associated Targets(Human)
Cholecystokinin A receptor 4460 Activities
Cholecystokinin B receptor 3550 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 1999.31 | Molecular Weight (Monoisotopic): 1997.9584 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Sensfuss U, Kruse T, Skyggebjerg RB, Uldam HK, Vestergaard B, Huus K, Vinther TN, Reinau ME, Schéele S, Clausen TR.. (2019) Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists., 62 (3): [PMID:30624060] [10.1021/acs.jmedchem.8b01558] |
Source
Source(1):