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ID: ALA1572127
Max Phase: Preclinical
Molecular Formula: C20H25N3O3
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
Standard InChI: InChI=1S/C20H25N3O3/c1-25-17-11-14-7-10-23-16(15(14)12-18(17)26-2)13-19(21-20(23)24)22-8-5-3-4-6-9-22/h11-13H,3-10H2,1-2H3
Standard InChI Key: WPNPJFFOQCOFMI-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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microRNA 21 64692 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Sphingomyelin phosphodiesterase 13561 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Plasmodium falciparum 966862 Activities
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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
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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: 355.44 | Molecular Weight (Monoisotopic): 355.1896 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.59 | 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: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):