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ID: ALA1530087
Max Phase: Preclinical
Molecular Formula: C23H25N5S
Molecular Weight: 403.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
Standard InChI: InChI=1S/C23H25N5S/c1-28(2)13-12-24-22-21-20(25-14-26-22)18-16-10-6-7-11-17(16)19(27-23(18)29-21)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,24,25,26)
Standard InChI Key: FUAUHVLEKGYOBZ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Coagulation factor XII 1450 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Insulin-degrading enzyme 806 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 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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DNA repair protein RAD52 homolog 856 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Bcl-2-related protein A1 724 Activities
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Plasmodium falciparum 966862 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: 403.56 | Molecular Weight (Monoisotopic): 403.1831 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.94 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 5.13 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):