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ID: ALA1353885
Max Phase: Preclinical
Molecular Formula: C20H23N5O2
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1
Standard InChI: InChI=1S/C20H23N5O2/c1-4-27-19(26)17-13-22-20(25-15(3)12-14(2)24-25)23-18(17)21-11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)
Standard InChI Key: UGUJZAWHOMKOAE-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Cellular tumor antigen p53 48468 Activities
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Neuropeptide S receptor 15785 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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Plasmodium falciparum 966862 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: 365.44 | Molecular Weight (Monoisotopic): 365.1852 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.35 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):