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ID: ALA1543434
Max Phase: Preclinical
Molecular Formula: C11H10N4O4
Molecular Weight: 262.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])no1
Standard InChI: InChI=1S/C11H10N4O4/c1-7-6-10(14-19-7)13-11(16)12-8-4-2-3-5-9(8)15(17)18/h2-6H,1H3,(H2,12,13,14,16)
Standard InChI Key: CIYSYOKZJMCUOQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Regulator of G-protein signaling 4 13867 Activities
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HepG2 196354 Activities
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HeLa 62764 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Beta-lactamase AmpC 62480 Activities
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PvdQ 215 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 262.23 | Molecular Weight (Monoisotopic): 262.0702 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -2.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):