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ID: ALA4245257
Max Phase: Preclinical
Molecular Formula: C24H15F6N3O
Molecular Weight: 475.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
Standard InChI: InChI=1S/C24H15F6N3O/c25-23(26,27)17-9-7-15(8-10-17)20(21-18(24(28,29)30)4-2-12-32-21)33-22(34)16-6-5-14-3-1-11-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1
Standard InChI Key: VQOWLYUIIHGMNV-FQEVSTJZSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Pregnane X receptor 6667 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 202 Activities
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Transient receptor potential cation channel subfamily M member 8 889 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: 475.39 | Molecular Weight (Monoisotopic): 475.1119 | AlogP: 6.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.16 |
References
| 1. Horne DB, Biswas K, Brown J, Bartberger MD, Clarine J, Davis CD, Gore VK, Harried S, Horner M, Kaller MR, Lehto SG, Liu Q, Ma VV, Monenschein H, Nguyen TT, Yuan CC, Youngblood BD, Zhang M, Zhong W, Allen JR, Chen JJ, Gavva NR.. (2018) Discovery of TRPM8 Antagonist ( S)-6-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)nicotinic Acid (AMG 333), a Clinical Candidate for the Treatment of Migraine., 61 (18): [PMID:30148953] [10.1021/acs.jmedchem.8b00518] |
Source
Source(1):