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ID: ALA1312063
Max Phase: Preclinical
Molecular Formula: C21H19BrN6
Molecular Weight: 435.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1
Standard InChI: InChI=1S/C21H19BrN6/c22-17-8-6-16(7-9-17)21-24-23-19-10-11-20(25-28(19)21)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11H,12-15H2
Standard InChI Key: IYWTYRXXKYFSHF-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Ataxin-2 54410 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 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: 435.33 | Molecular Weight (Monoisotopic): 434.0855 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -2.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):