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ID: ALA1335384
Max Phase: Preclinical
Molecular Formula: C22H23Cl2N3OS2
Molecular Weight: 444.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl
Standard InChI: InChI=1S/C22H22ClN3OS2.ClH/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H
Standard InChI Key: CHKHVZGCYKQNHB-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
DNA polymerase beta 23632 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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NACHT, LRR and PYD domains-containing protein 1 41 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Saccharomyces cerevisiae 19171 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 444.03 | Molecular Weight (Monoisotopic): 443.0893 | AlogP: 6.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.44 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 5.96 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -2.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):