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ID: ALA1442185
Max Phase: Preclinical
Molecular Formula: C18H13N3O2
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C18H13N3O2/c1-11-6-2-3-7-12(11)10-21-16-15(19-20-21)17(22)13-8-4-5-9-14(13)18(16)23/h2-9H,10H2,1H3
Standard InChI Key: KEMMCAFUPKPXPJ-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GMNN Tbio Geminin (128009 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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TDO2 Tchem Tryptophan 2,3-dioxygenase (1554 Activities)
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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CAT Tbio Catalase (7 Activities)
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Associated Targets(non-human)
Giardia (1682 Activities)
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Molecule Features
| 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 |
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: 303.32 | Molecular Weight (Monoisotopic): 303.1008 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
| 2. Wu JS, Lin SY, Liao FY, Hsiao WC, Lee LC, Peng YH, Hsieh CL, Wu MH, Song JS, Yueh A, Chen CH, Yeh SH, Liu CY, Lin SY, Yeh TK, Hsu JT, Shih C, Ueng SH, Hung MS, Wu SY.. (2015) Identification of Substituted Naphthotriazolediones as Novel Tryptophan 2,3-Dioxygenase (TDO) Inhibitors through Structure-Based Virtual Screening., 58 (19): [PMID:26348881] [10.1021/acs.jmedchem.5b00921] |
Source
Source(2):