| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4648896
Max Phase: Preclinical
Molecular Formula: C23H21ClF3N3O
Molecular Weight: 447.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc2c(c1)CCC2
Standard InChI: InChI=1S/C23H21ClF3N3O/c1-14(16-9-8-15-4-2-5-17(15)10-16)22(31)28-13-20-12-21(23(25,26)27)29-30(20)19-7-3-6-18(24)11-19/h3,6-12,14H,2,4-5,13H2,1H3,(H,28,31)
Standard InChI Key: RVJDMXMFAJSIKI-UHFFFAOYSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 1 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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: Unknown | 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: 447.89 | Molecular Weight (Monoisotopic): 447.1325 | AlogP: 5.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.51 |
References
| 1. Ahn S, Kim YS, Kim MS, Ann J, Ha H, Yoo YD, Kim YH, Blumberg PM, Frank-Foltyn R, Bahrenberg G, Stockhausen H, Christoph T, Lee J.. (2020) Discovery of indane propanamides as potent and selective TRPV1 antagonists., 30 (3): [PMID:31864799] [10.1016/j.bmcl.2019.126838] |
Source
Source(1):