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ID: ALA1598920
Max Phase: Preclinical
Molecular Formula: C17H14FN3OS
Molecular Weight: 327.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1F
Standard InChI: InChI=1S/C17H14FN3OS/c18-14-9-5-4-8-13(14)16(22)19-17-21-20-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21,22)
Standard InChI Key: CKUGHLRCZBKDBZ-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
DNA polymerase beta 23632 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Caspase-3 3632 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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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: 327.38 | Molecular Weight (Monoisotopic): 327.0842 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):