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ID: ALA1604871
Max Phase: Preclinical
Molecular Formula: C17H18N4O2S
Molecular Weight: 342.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)no1
Standard InChI: InChI=1S/C17H18N4O2S/c1-10(2)16-18-13-7-5-4-6-12(13)17(20-16)24-9-15(22)19-14-8-11(3)23-21-14/h4-8,10H,9H2,1-3H3,(H,19,21,22)
Standard InChI Key: MGDZMXRQAZCEAN-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 342.42 | Molecular Weight (Monoisotopic): 342.1150 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 2.75 | CX LogP: 4.33 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -2.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):