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ID: ALA3392057
Max Phase: Preclinical
Molecular Formula: C21H12BrClN4
Molecular Weight: 435.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C21H12BrClN4/c22-14-5-3-4-13(12-14)20-26-19-21(25-18-7-2-1-6-17(18)24-19)27(20)16-10-8-15(23)9-11-16/h1-12H
Standard InChI Key: PREKDTJSKUFLIB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Neuropeptide Y receptor type 2 3731 Activities
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Neuropeptide Y receptor type 1 5019 Activities
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HEK293 82097 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 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: 435.71 | Molecular Weight (Monoisotopic): 433.9934 | AlogP: 6.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.56 | CX LogD: 6.56 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):