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ID: ALA1385949
Max Phase: Preclinical
Molecular Formula: C21H34ClN3OS
Molecular Weight: 412.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl
Standard InChI: InChI=1S/C21H34ClN3OS/c1-15(2)8-13-25(18-9-11-24(12-10-18)16(3)4)21(27)23-17-6-7-20(26-5)19(22)14-17/h6-7,14-16,18H,8-13H2,1-5H3,(H,23,27)
Standard InChI Key: HNDWHMKTONQBSA-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein phosphatase 3 1161 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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HEK293 82097 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Geminin 128009 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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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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T-complex protein 1 subunit beta 5007 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: 412.04 | Molecular Weight (Monoisotopic): 411.2111 | AlogP: 5.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 27.74 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.84 | CX LogP: 5.07 | CX LogD: 3.62 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):