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ID: ALA1550045
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1coc(-c2nc3nc4ccccc4nc3n2CC2CCCO2)c1
Standard InChI: InChI=1S/C18H16N4O2/c1-2-7-14-13(6-1)19-16-18(20-14)22(11-12-5-3-9-23-12)17(21-16)15-8-4-10-24-15/h1-2,4,6-8,10,12H,3,5,9,11H2
Standard InChI Key: CJYOGHXSGNXVLB-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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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CASP7 Tchem Caspase-7 (3146 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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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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Cruzipain (33337 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):