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ID: ALA3199045
Max Phase: Preclinical
Molecular Formula: C22H16N4O3
Molecular Weight: 384.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C22H16N4O3/c1-15-8-2-4-10-17(15)21-24-19-12-6-5-11-18(19)22(27)25(21)23-14-16-9-3-7-13-20(16)26(28)29/h2-14H,1H3/b23-14+
Standard InChI Key: RMFXCSXURBKJBM-OEAKJJBVSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 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: 384.39 | Molecular Weight (Monoisotopic): 384.1222 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.30 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):