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ID: ALA1330058
Max Phase: Preclinical
Molecular Formula: C20H13N3O3
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
Standard InChI: InChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H
Standard InChI Key: XNTSMZKXUMZXID-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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BJ 6930 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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78 kDa glucose-regulated protein 3319 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 Activities
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Phosphoglycerate kinase 480 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: 343.34 | Molecular Weight (Monoisotopic): 343.0957 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):