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ID: ALA1356721
Max Phase: Preclinical
Molecular Formula: C19H17N5O2S
Molecular Weight: 379.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2ncc3nc(C)c(=O)n(Cc4cccs4)c3n2)c1
Standard InChI: InChI=1S/C19H17N5O2S/c1-12-18(25)24(11-15-7-4-8-27-15)17-16(21-12)10-20-19(23-17)22-13-5-3-6-14(9-13)26-2/h3-10H,11H2,1-2H3,(H,20,22,23)
Standard InChI Key: FPFFTEAVCWFSKS-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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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 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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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 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
| 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: 379.45 | Molecular Weight (Monoisotopic): 379.1103 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 0.70 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):