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ID: ALA1402848
Max Phase: Preclinical
Molecular Formula: C17H15ClN6S3
Molecular Weight: 435.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1
Standard InChI: InChI=1S/C17H15ClN6S3/c1-10-7-11(2)24-15(19-10)20-16(23-24)25-9-14-21-22-17(27-14)26-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3
Standard InChI Key: XEBBBFYGXJGWGS-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Putative hexokinase HKDC1 676 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Calpain 2 1172 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Rhizoctonia solani 2251 Activities
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Cercospora beticola 433 Activities
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Fusarium oxysporum 3998 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus spizizenii 1898 Activities
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Pseudomonas fluorescens 1630 Activities
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Escherichia coli 133304 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: 435.00 | Molecular Weight (Monoisotopic): 434.0209 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -3.01 |
References
| 1. PubChem BioAssay data set, |
| 2. Luo Y, Zhang S, Liu ZJ, Chen W, Fu J, Zeng QF, Zhu HL.. (2013) Synthesis and antimicrobical evaluation of a novel class of 1,3,4-thiadiazole: derivatives bearing 1,2,4-triazolo[1,5-a]pyrimidine moiety., 64 [PMID:23644188] [10.1016/j.ejmech.2013.04.014] |
Source
Source(2):