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ID: ALA3391890
Max Phase: Preclinical
Molecular Formula: C16H17N5OS2
Molecular Weight: 359.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
Standard InChI: InChI=1S/C16H17N5OS2/c1-9-5-4-6-10(2)14(9)19-15-20-21-16(24-15)23-8-13(22)12(7-17)11(3)18/h4-6H,8,18H2,1-3H3,(H,19,20)/b12-11+
Standard InChI Key: WRMRKHYCNSACQD-VAWYXSNFSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Nuclear receptor subfamily 4 group A member 1 458 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 359.48 | Molecular Weight (Monoisotopic): 359.0875 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -2.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):