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ID: ALA1373994
Max Phase: Preclinical
Molecular Formula: C21H27N3O4
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCC(CNC(=O)Nc3ccc(OC)cc3OC)C2)cc1
Standard InChI: InChI=1S/C21H27N3O4/c1-26-17-6-4-16(5-7-17)24-11-10-15(14-24)13-22-21(25)23-19-9-8-18(27-2)12-20(19)28-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,22,23,25)
Standard InChI Key: PLUYJPLWISWPBS-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 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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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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DNA polymerase iota 116820 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 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: 385.46 | Molecular Weight (Monoisotopic): 385.2002 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 5.69 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):