| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA504406
Max Phase: Preclinical
Molecular Formula: C37H36FN5O5
Molecular Weight: 649.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
Standard InChI: InChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1
Standard InChI Key: VMKOQEOIJXMLBL-MUUNZHRXSA-N
Associated Targets(Human)
CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
Associated Targets(non-human)
Cckar Cholecystokinin A receptor (90 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 Activities)
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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 |
|---|
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: 649.72 | Molecular Weight (Monoisotopic): 649.2700 | AlogP: 5.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 117.00 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.35 | CX Basic pKa: 2.76 | CX LogP: 5.55 | CX LogD: 2.81 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: -1.34 |
References
| 1. Berger R, Zhu C, Hansen AR, Harper B, Chen Z, Holt TG, Hubert J, Lee SJ, Pan J, Qian S, Reitman ML, Strack AM, Weingarth DT, Wolff M, Macneil DJ, Weber AE, Edmondson SD.. (2008) 2-Substituted piperazine-derived imidazole carboxamides as potent and selective CCK1R agonists for the treatment of obesity., 18 (17): [PMID:18684621] [10.1016/j.bmcl.2008.07.083] |
Source
Source(1):