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SID14727977
ID: ALA1442185
Chembl Id: CHEMBL1442185
PubChem CID: 849733
Max Phase: Preclinical
Molecular Formula: C18H13N3O2
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
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)
Associated Targets(non-human)
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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Calculated 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: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
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] |