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ID: ALA1429479
Max Phase: Preclinical
Molecular Formula: C16H12N2O4
Molecular Weight: 296.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1
Standard InChI: InChI=1S/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19)17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/b13-8-
Standard InChI Key: SBMGYJWFXRUVER-JYRVWZFOSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Bloom syndrome protein 4248 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Matrix metalloproteinase-2 6627 Activities
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Rac GTPase-activating protein 1 2057 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thrombin 1630 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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: 296.28 | Molecular Weight (Monoisotopic): 296.0797 | AlogP: 2.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):