| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4103166
Max Phase: Preclinical
Molecular Formula: C36H35BrF6N4O
Molecular Weight: 733.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12
Standard InChI: InChI=1S/C36H35BrF6N4O/c37-26-12-13-30-28(21-26)31(34(48)45-33(36(41,42)43)23-8-3-1-4-9-23)29(32(44-30)24-10-7-11-25(20-24)35(38,39)40)22-46-18-14-27(15-19-46)47-16-5-2-6-17-47/h1,3-4,7-13,20-21,27,33H,2,5-6,14-19,22H2,(H,45,48)/t33-/m1/s1
Standard InChI Key: RXRCDVXUUPQAIB-MGBGTMOVSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 4 774 Activities
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: 733.60 | Molecular Weight (Monoisotopic): 732.1898 | AlogP: 9.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.47 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 8.44 | CX LogD: 5.88 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -1.18 |
References
| 1. Cheung M, Bao W, Behm DJ, Brooks CA, Bury MJ, Dowdell SE, Eidam HS, Fox RM, Goodman KB, Holt DA, Lee D, Roethke TJ, Willette RN, Xu X, Ye G, Thorneloe KS.. (2017) Discovery of GSK2193874: An Orally Active, Potent, and Selective Blocker of Transient Receptor Potential Vanilloid 4., 8 (5): [PMID:28523109] [10.1021/acsmedchemlett.7b00094] |
Source
Source(1):