| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4077790
Max Phase: Preclinical
Molecular Formula: C24H23F3N10OS
Molecular Weight: 556.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)cc1-c1nsc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
Standard InChI: InChI=1S/C24H23F3N10OS/c1-13-18(12-35(2)33-13)20-32-23(39-34-20)31-19-6-3-14(7-28-19)21(38)37-16-4-5-17(37)11-36(10-16)22-29-8-15(9-30-22)24(25,26)27/h3,6-9,12,16-17H,4-5,10-11H2,1-2H3,(H,28,31,32,34)
Standard InChI Key: MICKHMFMLIDUHK-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 4 774 Activities
Liver 3974 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 4 137 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: 556.58 | Molecular Weight (Monoisotopic): 556.1729 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.85 | Molecular Species: ACID | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.01 | CX Basic pKa: 3.05 | CX LogP: 3.56 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: -1.95 |
References
| 1. Tsuno N, Yukimasa A, Yoshida O, Suzuki S, Nakai H, Ogawa T, Fujiu M, Takaya K, Nozu A, Yamaguchi H, Matsuda H, Funaki S, Yamanada N, Tanimura M, Nagamatsu D, Asaki T, Horita N, Yamamoto M, Hinata M, Soga M, Imai M, Morioka Y, Kanemasa T, Sakaguchi G, Iso Y.. (2017) Pharmacological evaluation of novel (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives as TRPV4 antagonists for the treatment of pain., 25 (7): [PMID:28284871] [10.1016/j.bmc.2017.02.047] |
Source
Source(1):