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ID: ALA3213591
Max Phase: Preclinical
Molecular Formula: C10H9BrN4O
Molecular Weight: 281.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/n2cnnc2)cc1Br
Standard InChI: InChI=1S/C10H9BrN4O/c1-16-10-3-2-8(4-9(10)11)5-14-15-6-12-13-7-15/h2-7H,1H3/b14-5+
Standard InChI Key: YZWJWILMGFILEF-LHHJGKSTSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Transcriptional regulator ERG 5589 Activities
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Associated Targets(non-human)
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
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Properties
| Molecular Weight: 281.11 | Molecular Weight (Monoisotopic): 279.9960 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.74 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):