ID: ALA2093829
Chembl Id: CHEMBL2093829
Cas Number: 898423-76-2
PubChem CID: 7586198
Max Phase: Preclinical
Molecular Formula: C21H19F3N2O2
Molecular Weight: 388.39
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82543 | 898423-76-2|N-(1-(cyclopropanecarbonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethyl)benzamide|N-(1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethyl)benzamide|CHEMBL2093829|TDR82543|AKOS024668775|N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(trifluoromethyl)benzamide|F2670-0090
Canonical SMILES: O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H19F3N2O2/c22-21(23,24)16-5-1-3-15(11-16)19(27)25-17-9-8-13-4-2-10-26(18(13)12-17)20(28)14-6-7-14/h1,3,5,8-9,11-12,14H,2,4,6-7,10H2,(H,25,27)
Standard InChI Key: IRBWYXCDVGKNEN-UHFFFAOYSA-N
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| 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 |
| 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: 388.39 | Molecular Weight (Monoisotopic): 388.1399 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.89 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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