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ID: ALA1361922
Max Phase: Preclinical
Molecular Formula: C19H23N5
Molecular Weight: 321.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)c1
Standard InChI: InChI=1S/C19H23N5/c1-14-7-6-10-16(11-14)24-19-17(12-22-24)18(20-13-21-19)23(2)15-8-4-3-5-9-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3
Standard InChI Key: PUNCPSWOZYMXMD-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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HEK293 (82097 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 321.43 | Molecular Weight (Monoisotopic): 321.1953 | AlogP: 3.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.84 | 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: 3.05 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):