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ID: ALA3189778
Max Phase: Preclinical
Molecular Formula: C19H20BrN5OS
Molecular Weight: 365.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCC(=O)Nc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
Standard InChI: InChI=1S/C19H19N5OS.BrH/c1-2-3-18(25)22-16-6-4-15(5-7-16)17-13-26-19(23-17)24-21-12-14-8-10-20-11-9-14;/h4-13H,2-3H2,1H3,(H,22,25)(H,23,24);1H/b21-12-;
Standard InChI Key: GFTJPDIIBWKVHE-SDKPGJOKSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Ras-related protein Rab-9A 22488 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Niemann-Pick C1 protein 18985 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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HepG2 196354 Activities
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HEK293 82097 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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Trace amine-associated receptor 1 1397 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 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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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 365.46 | Molecular Weight (Monoisotopic): 365.1310 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 4.29 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -2.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):