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ID: ALA1313195
Max Phase: Preclinical
Molecular Formula: C25H19N3O3
Molecular Weight: 409.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C25H19N3O3/c1-14-22(25(31)28(26(14)2)17-6-4-3-5-7-17)27-23(29)18-12-10-15-8-9-16-11-13-19(24(27)30)21(18)20(15)16/h3-7,10-13H,8-9H2,1-2H3
Standard InChI Key: YLODKBMOSJRQRM-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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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CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 Activities)
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PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 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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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 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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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 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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FEN1 Tchem Flap endonuclease 1 (12055 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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HEK293 (82097 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Genome polyprotein (95 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 409.45 | Molecular Weight (Monoisotopic): 409.1426 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):