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ID: ALA3194164
Max Phase: Preclinical
Molecular Formula: C15H10Br2N4OS
Molecular Weight: 454.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br
Standard InChI: InChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)/b18-8+
Standard InChI Key: DHUMZMCCYVOXHN-QGMBQPNBSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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Vitamin D receptor 26531 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Beta-lactamase 217 Activities
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Beta-lactamase 551 Activities
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Beta Lactamase 819 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: 454.15 | Molecular Weight (Monoisotopic): 451.8942 | AlogP: 4.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.30 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 0.39 | CX LogP: 4.40 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):