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ID: ALA1382411
Max Phase: Preclinical
Molecular Formula: C13H10N4OS
Molecular Weight: 270.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc2snnc2c1
Standard InChI: InChI=1S/C13H10N4OS/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-12-11(8-10)16-17-19-12/h1-8H,(H2,14,15,18)
Standard InChI Key: TTXSFUXPVMCFAY-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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MCOLN3 protein 319 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Cellular tumor antigen p53 48468 Activities
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Niemann-Pick C1 protein 18985 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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6-phospho-1-fructokinase 7870 Activities
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Ion channel NompC 277 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
| 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: 270.32 | Molecular Weight (Monoisotopic): 270.0575 | AlogP: 3.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):