ID: ALA5209020
Chembl Id: CHEMBL5209020
PubChem CID: 168297299
Max Phase: Preclinical
Molecular Formula: C21H18F3N3OS
Molecular Weight: 417.46
Associated Items:
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
Standard InChI: InChI=1S/C21H18F3N3OS/c22-21(23,24)15-8-4-9-16(12-15)26-20(28)27-11-5-10-17(27)19-25-13-18(29-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,17H,5,10-11H2,(H,26,28)/t17-/m0/s1
Standard InChI Key: GYYCYKIEMSNYPU-KRWDZBQOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 417.46 | Molecular Weight (Monoisotopic): 417.1123 | AlogP: 6.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 2.06 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.60 |
| 1. Qiao Y, Zhang Y, Qiao Z, He W, Chen Y, Song D, Wang G, Guo N, Shao L, Tian Z, Wang Q, Yan L, Qian H.. (2022) Discovery of (S)-N-(3-isopropylphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide as potent and brain-penetrant TRPV1 antagonist., 233 [PMID:35263708] [10.1016/j.ejmech.2022.114191] |
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