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ID: ALA1602147
Max Phase: Preclinical
Molecular Formula: C17H14ClN3OS
Molecular Weight: 343.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H14ClN3OS/c18-14-5-3-12(4-6-14)16(22)20-9-7-15-11-23-17(21-15)13-2-1-8-19-10-13/h1-6,8,10-11H,7,9H2,(H,20,22)
Standard InChI Key: WSICHHDTDUVVMO-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 343.84 | Molecular Weight (Monoisotopic): 343.0546 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):