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ID: ALA4780828
Max Phase: Preclinical
Molecular Formula: C21H18N4O6
Molecular Weight: 422.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1nc(-c2ccc(OC)cc2)no1)C1(O)C(=O)N(CC)c2ccc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C21H18N4O6/c1-4-24-17-10-7-14(25(28)29)11-16(17)21(27,20(24)26)12(2)19-22-18(23-31-19)13-5-8-15(30-3)9-6-13/h5-11,27H,2,4H2,1,3H3
Standard InChI Key: PCRHAVVBXUMVRG-UHFFFAOYSA-N
Associated Targets(Human)
HFF-1 186 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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Leishmania infantum 5912 Activities
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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 |
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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: 422.40 | Molecular Weight (Monoisotopic): 422.1226 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.20 |
References
| 1. Fernandes FS,Santos H,Lima SR,Conti C,Rodrigues MT,Zeoly LA,Ferreira LLG,Krogh R,Andricopulo AD,Coelho F. (2020) Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids., 201 [PMID:32590115] [10.1016/j.ejmech.2020.112418] |
Source
Source(1):