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ID: ALA1345966
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=NOC(=O)c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H13N3O4/c19-17(13-7-3-8-14(11-13)21(23)24)20-25-18(22)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H2,19,20)
Standard InChI Key: WSRPTFHJKXRCMS-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 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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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 89 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):