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ID: ALA1575966
Max Phase: Preclinical
Molecular Formula: C20H17F3N4O3
Molecular Weight: 418.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2nccn2C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C20H17F3N4O3/c1-27-7-6-24-17(27)19(29)26-15-8-12(9-16(11-15)30-2)18(28)25-14-5-3-4-13(10-14)20(21,22)23/h3-11H,1-2H3,(H,25,28)(H,26,29)
Standard InChI Key: XIFWDNXQRCQEKK-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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A549 127892 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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BHK-21 725 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: 418.38 | Molecular Weight (Monoisotopic): 418.1253 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.62 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):