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ID: ALA1325137
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S
Molecular Weight: 368.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1
Standard InChI: InChI=1S/C18H16N4O3S/c1-22-16(13-9-19-14-6-4-3-5-12(13)14)20-21-18(22)26-10-11-7-8-15(25-11)17(23)24-2/h3-9,19H,10H2,1-2H3
Standard InChI Key: GYEPNOBNSQIHQL-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Ataxin-2 54410 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 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: 368.42 | Molecular Weight (Monoisotopic): 368.0943 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):