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ID: ALA1447768
Max Phase: Preclinical
Molecular Formula: C17H22N4O3S2
Molecular Weight: 394.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
Standard InChI: InChI=1S/C17H22N4O3S2/c1-4-5-8-21-16-7-6-13(26(18,22)23)9-15(16)19-17(21)25-10-14-11(2)20-24-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,18,22,23)
Standard InChI Key: YQIVKOGUTLMJSO-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 394.52 | Molecular Weight (Monoisotopic): 394.1133 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 2.46 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -2.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):