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ID: ALA1396328
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O2S
Molecular Weight: 399.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1
Standard InChI: InChI=1S/C20H18ClN3O2S/c1-13(25)23-8-10-24(11-9-23)20(26)15-12-17(18-6-7-19(21)27-18)22-16-5-3-2-4-14(15)16/h2-7,12H,8-11H2,1H3
Standard InChI Key: SGLSAQMWQLTURO-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 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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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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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Fructose-bisphosphate aldolase 188 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: 399.90 | Molecular Weight (Monoisotopic): 399.0808 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):