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ID: ALA1373655
Max Phase: Preclinical
Molecular Formula: C18H14N2O4
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1
Standard InChI: InChI=1S/C18H14N2O4/c1-12-16(9-3-7-15-8-4-10-24-15)17(21)20(19-12)14-6-2-5-13(11-14)18(22)23/h2-11H,1H3,(H,22,23)/b7-3+,16-9-
Standard InChI Key: ZGIGSXLLYRZRLX-NCEJDAPFSA-N
Associated Targets(Human)
Heat shock 70 kDa protein 1 164 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Heat shock cognate 71 kDa protein 193 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase beta 23632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Troponin, cardiac muscle 276 Activities
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|---|
ATPase family AAA domain-containing protein 5 122566 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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Vitamin D receptor 26531 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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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase eta 21678 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Bloom syndrome protein 4248 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Zinc finger protein mex-5 1676 Activities
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Inositol monophosphatase 1 16203 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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6-phospho-1-fructokinase 7870 Activities
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ORF 73 309 Activities
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Large T antigen 1457 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 322.32 | Molecular Weight (Monoisotopic): 322.0954 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.11 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):