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ID: ALA4464764
Max Phase: Preclinical
Molecular Formula: C15H10O5
Molecular Weight: 270.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12
Standard InChI: InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H
Standard InChI Key: LRMWPUURCIXKOC-UHFFFAOYSA-N
Associated Targets(Human)
DHFR Tclin Dihydrofolate reductase (3072 Activities)
TYMS Tclin Thymidylate synthase (1651 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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786-0 (47912 Activities)
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A549 (127892 Activities)
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WI-38 (2654 Activities)
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THP-1 (11052 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Trypanosoma brucei brucei (13300 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: Yes | 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: 270.24 | Molecular Weight (Monoisotopic): 270.0528 | AlogP: 2.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: 1.01 |
References
| 1. Borsari C, Luciani R, Pozzi C, Poehner I, Henrich S, Trande M, Cordeiro-da-Silva A, Santarem N, Baptista C, Tait A, Di Pisa F, Dello Iacono L, Landi G, Gul S, Wolf M, Kuzikov M, Ellinger B, Reinshagen J, Witt G, Gribbon P, Kohler M, Keminer O, Behrens B, Costantino L, Tejera Nevado P, Bifeld E, Eick J, Clos J, Torrado J, Jiménez-Antón MD, Corral MJ, Alunda JM, Pellati F, Wade RC, Ferrari S, Mangani S, Costi MP.. (2016) Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs., 59 (16): [PMID:27411733] [10.1021/acs.jmedchem.6b00698] |
Source
Source(1):