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ID: ALA1315195
Max Phase: Preclinical
Molecular Formula: C17H17N3O3S
Molecular Weight: 343.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc2nc(O)c(C(=O)NCCCc3ccccc3)c(=O)n12
Standard InChI: InChI=1S/C17H17N3O3S/c1-11-10-24-17-19-15(22)13(16(23)20(11)17)14(21)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10,22H,5,8-9H2,1H3,(H,18,21)
Standard InChI Key: VDCSZLSNSOPMNQ-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 Activities
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Transcription factor SKN7 365 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: 343.41 | Molecular Weight (Monoisotopic): 343.0991 | AlogP: 2.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.98 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):