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ID: ALA1472249
Max Phase: Preclinical
Molecular Formula: C22H18N2O3
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1=C2C(=Nc3ccc4ncccc4c3C2c2ccc(O)c(O)c2)CCC1
Standard InChI: InChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)20-21-13-3-2-10-23-14(13)7-8-16(21)24-15-4-1-5-18(26)22(15)20/h2-3,6-11,20,25-27H,1,4-5H2
Standard InChI Key: IPAQIMMPLOKNGP-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 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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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 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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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 358.40 | Molecular Weight (Monoisotopic): 358.1317 | AlogP: 4.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: 5.06 | CX LogP: 3.79 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):