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ID: ALA1405490
Max Phase: Preclinical
Molecular Formula: C18H26ClN3O4
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
Standard InChI: InChI=1S/C18H25N3O4.ClH/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);1H
Standard InChI Key: APOMKGGHRZWUJF-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4A 52245 Activities
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Putative hexokinase HKDC1 676 Activities
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Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein 34 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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Vitamin D receptor 26531 Activities
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Hexokinase type I 266 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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6-phospho-1-fructokinase 7870 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Luciferin 4-monooxygenase 66902 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: 347.42 | Molecular Weight (Monoisotopic): 347.1845 | AlogP: 0.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: 5.85 | CX LogP: -0.07 | CX LogD: -0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):