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ID: ALA1300684
Max Phase: Preclinical
Molecular Formula: C14H14ClN5O3
Molecular Weight: 335.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18)
Standard InChI Key: VCXQPXLAECQIKZ-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Thrombin 11687 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Coagulation factor XII 1450 Activities
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Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 335.75 | Molecular Weight (Monoisotopic): 335.0785 | AlogP: 0.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):