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ID: ALA1543583
Max Phase: Preclinical
Molecular Formula: C17H13N3S3
Molecular Weight: 355.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nccc(-c2sc(SC)c(C#N)c2-c2ccccc2)n1
Standard InChI: InChI=1S/C17H13N3S3/c1-21-16-12(10-18)14(11-6-4-3-5-7-11)15(23-16)13-8-9-19-17(20-13)22-2/h3-9H,1-2H3
Standard InChI Key: JTVSXHPMYXGZOJ-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Txnrd1 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 355.51 | Molecular Weight (Monoisotopic): 355.0272 | AlogP: 5.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):