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ID: ALA1345974
Max Phase: Preclinical
Molecular Formula: C15H12FN7O3
Molecular Weight: 357.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12
Standard InChI: InChI=1S/C15H12FN7O3/c1-2-25-11(24)7-10-19-20-14-12(17-9-6-4-3-5-8(9)16)18-13-15(23(10)14)22-26-21-13/h3-6H,2,7H2,1H3,(H,17,18,21)
Standard InChI Key: DGZRNUIBWGZCQY-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Alpha trans-inducing protein (VP16) (945 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
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Mechanisms of Action
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Properties
| Molecular Weight: 357.31 | Molecular Weight (Monoisotopic): 357.0986 | AlogP: 1.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.33 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 0.46 | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):