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ID: ALA1382124
Max Phase: Preclinical
Molecular Formula: C21H20N4S2
Molecular Weight: 392.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
Standard InChI: InChI=1S/C21H20N4S2/c1-15-5-2-3-6-17(15)24-8-10-25(11-9-24)20-19-16(18-7-4-12-26-18)13-27-21(19)23-14-22-20/h2-7,12-14H,8-11H2,1H3
Standard InChI Key: CMRSDHKZYDKAIV-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Geminin 128009 Activities
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Alpha-galactosidase A 5444 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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Associated Targets(non-human)
Cruzipain 33337 Activities
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Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 392.55 | Molecular Weight (Monoisotopic): 392.1129 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.88 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):