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ID: ALA1352113
Max Phase: Preclinical
Molecular Formula: C16H17N5O2
Molecular Weight: 311.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1
Standard InChI: InChI=1S/C16H17N5O2/c17-9-6-7-11-12(8-9)19-14-13(18-11)15(22)21(16(23)20-14)10-4-2-1-3-5-10/h6-8,10H,1-5,17H2,(H,19,20,23)
Standard InChI Key: LNFOKLWJIJKLKY-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Regulator of G-protein signaling 12 93 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Eyes absent homolog 2 5884 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Keap1/Nrf2 1722 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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UDP-galactopyranose mutase 153 Activities
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Luciferin 4-monooxygenase 66902 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: 311.35 | Molecular Weight (Monoisotopic): 311.1382 | AlogP: 1.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.86 | CX Basic pKa: 2.45 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):