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ID: ALA1437747
Max Phase: Preclinical
Molecular Formula: C18H15N5OS
Molecular Weight: 349.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
Standard InChI: InChI=1S/C18H15N5OS/c1-2-19-18-20-11-13-16(22-18)23(12-7-4-3-5-8-12)17(24)15(21-13)14-9-6-10-25-14/h3-11H,2H2,1H3,(H,19,20,22)
Standard InChI Key: RCNBOXLQMNIIDI-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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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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Associated Targets(non-human)
lef Anthrax lethal factor (7585 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 349.42 | Molecular Weight (Monoisotopic): 349.0997 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.39 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):