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ID: ALA1455292
Max Phase: Preclinical
Molecular Formula: C16H16N4O3
Molecular Weight: 312.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1Cc2c(nc3cc(-c4ccco4)nn3c2O)C1=O
Standard InChI: InChI=1S/C16H16N4O3/c1-2-3-6-19-9-10-14(16(19)22)17-13-8-11(12-5-4-7-23-12)18-20(13)15(10)21/h4-5,7-8,21H,2-3,6,9H2,1H3
Standard InChI Key: VTZIKJMBHSRBMV-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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FTL Ferritin light chain (43324 Activities)
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Large T antigen (1457 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 312.33 | Molecular Weight (Monoisotopic): 312.1222 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):