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ID: ALA1423844
Max Phase: Preclinical
Molecular Formula: C10H11ClN4S
Molecular Weight: 254.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1n[nH]c(NCc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C10H11ClN4S/c1-16-10-13-9(14-15-10)12-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14,15)
Standard InChI Key: VDAOCCCVHSIWJO-UHFFFAOYSA-N
Associated Targets(Human)
Plectin 458 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
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
| 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: 254.75 | Molecular Weight (Monoisotopic): 254.0393 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 1.97 | CX LogP: 3.38 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):