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ID: ALA1503683
Max Phase: Preclinical
Molecular Formula: C17H19IN2OS
Molecular Weight: 299.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)S/C(=C/c1ccc[n+](C)c1)N2CCO.[I-]
Standard InChI: InChI=1S/C17H19N2OS.HI/c1-13-5-6-15-16(10-13)21-17(19(15)8-9-20)11-14-4-3-7-18(2)12-14;/h3-7,10-12,20H,8-9H2,1-2H3;1H/q+1;/p-1/b17-11+;
Standard InChI Key: GODXRPKKGDAYAS-SJDTYFKWSA-M
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Flap endonuclease 1 12055 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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INS1 2867 Activities
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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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Aberrant vpr protein 14595 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: 299.42 | Molecular Weight (Monoisotopic): 299.1213 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.57 | CX LogD: -0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):