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ID: ALA3856087
Max Phase: Preclinical
Molecular Formula: C16H14N6O4
Molecular Weight: 354.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
Standard InChI: InChI=1S/C16H14N6O4/c1-26-13-9-11(22(24)25)7-8-12(13)18-19-14-15(17)20-21(16(14)23)10-5-3-2-4-6-10/h2-9,20H,17H2,1H3/b19-18+
Standard InChI Key: VOPQYGRBHXFGDR-VHEBQXMUSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Transcriptional regulator ERG 5589 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
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: 354.33 | Molecular Weight (Monoisotopic): 354.1077 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.90 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.16 | CX Basic pKa: 0.49 | CX LogP: 2.38 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):