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ID: ALA2435924
Max Phase: Preclinical
Molecular Formula: C22H14F7N3
Molecular Weight: 453.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C22H14F7N3/c23-19-4-2-1-3-18(19)17-5-6-31-11-14(17)12-32-20(10-30)13-7-15(21(24,25)26)9-16(8-13)22(27,28)29/h1-9,11,20,32H,12H2
Standard InChI Key: JHROTYQIVZBEAV-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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G-protein coupled bile acid receptor 1 577 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 |
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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: 453.36 | Molecular Weight (Monoisotopic): 453.1076 | AlogP: 6.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.12 |
References
| 1. Zhu J, Ning M, Guo C, Zhang L, Pan G, Leng Y, Shen J.. (2013) Design, synthesis and biological evaluation of a novel class of potent TGR5 agonists based on a 4-phenyl pyridine scaffold., 69 [PMID:24007860] [10.1016/j.ejmech.2013.07.050] |
Source
Source(1):