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ID: ALA3213413
Max Phase: Preclinical
Molecular Formula: C17H25N3S
Molecular Weight: 303.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1
Standard InChI: InChI=1S/C17H25N3S/c1-13-9-15(11-17(2,3)10-13)19-20-16(21)18-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,18,20,21)/b19-15+
Standard InChI Key: WKZRFTJVISLDLA-XDJHFCHBSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Beta-2 adrenergic receptor 11824 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 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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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 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: 303.48 | Molecular Weight (Monoisotopic): 303.1769 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.42 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 2.72 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):