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ID: ALA4562509
Max Phase: Preclinical
Molecular Formula: C21H11Cl3F3N3O3
Molecular Weight: 516.69
Molecule Type: Unknown
Associated Items:
ID: ALA4562509
Max Phase: Preclinical
Molecular Formula: C21H11Cl3F3N3O3
Molecular Weight: 516.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
Standard InChI: InChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3
Standard InChI Key: WMFBXKZFGHSRHI-UHFFFAOYSA-N
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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 |
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: 516.69 | Molecular Weight (Monoisotopic): 514.9818 | AlogP: 6.96 | #Rotatable Bonds: 4 |
Polar Surface Area: 70.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 0.37 | CX LogP: 6.64 | CX LogD: 6.64 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.55 |
1. Boschi D, Pippione AC, Sainas S, Lolli ML.. (2019) Dihydroorotate dehydrogenase inhibitors in anti-infective drug research., 183 [PMID:31557612] [10.1016/j.ejmech.2019.111681] |
2. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
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