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ID: ALA1605826
Max Phase: Preclinical
Molecular Formula: C18H21N5O2
Molecular Weight: 339.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
Standard InChI: InChI=1S/C18H21N5O2/c1-24-15-9-5-3-7-13(15)11-19-17-21-18(23-22-17)20-12-14-8-4-6-10-16(14)25-2/h3-10H,11-12H2,1-2H3,(H3,19,20,21,22,23)
Standard InChI Key: YZIYUVZAQCFARF-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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PC-3 62116 Activities
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CA46 271 Activities
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Lysine-specific histone demethylase 1 3916 Activities
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Monoamine oxidase A 11911 Activities
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MDA-MB-231 73002 Activities
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LSD1/CoREST complex 418 Activities
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Monoamine oxidase B 8835 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 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: 339.40 | Molecular Weight (Monoisotopic): 339.1695 | AlogP: 3.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.18 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
| 2. Kutz CJ, Holshouser SL, Marrow EA, Woster PM.. (2014) 3,5-Diamino-1,2,4-triazoles as a novel scaffold for potent, reversible LSD1 (KDM1A) inhibitors., 5 (12): [PMID:25580204] [10.1039/c4md00283k] |
| 3. Kumar V,Rosse G. (2016) Aminotriazole and Aminotetrazole Inhibitors of LSD1 as Epigenetic Modulators., 7 (2.0): [PMID:26985286] [10.1021/acsmedchemlett.5b00383] |
Source
Source(2):