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ID: ALA1336052
Max Phase: Preclinical
Molecular Formula: C17H13BrN2
Molecular Weight: 325.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccccc1C1Nc2cccc3cccc(c23)N1
Standard InChI: InChI=1S/C17H13BrN2/c18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,17,19-20H
Standard InChI Key: JENNJSGVTKUMQP-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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ARRB1 Tbio Beta-arrestin-1 (18 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 325.21 | Molecular Weight (Monoisotopic): 324.0262 | AlogP: 5.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.53 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):