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ID: ALA392515
Max Phase: Preclinical
Molecular Formula: C22H18N2O4
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1
Standard InChI: InChI=1S/C22H18N2O4/c1-14-9-10-17(28-14)20(25)18-19(16-8-5-11-23-12-16)24(22(27)21(18)26)13-15-6-3-2-4-7-15/h2-12,19,26H,13H2,1H3
Standard InChI Key: NXVPISHGIGILFV-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 Activities
Prelamin-A/C 36751 Activities
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Relaxin receptor 1 6345 Activities
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Lysine-specific demethylase 4A 52245 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Formyl peptide receptor 1 1372 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)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 374.40 | Molecular Weight (Monoisotopic): 374.1267 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: 4.75 | CX LogP: 2.02 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.32 |
References
| 1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K.. (2007) Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening., 15 (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016] |
| 2. PubChem BioAssay data set, |
Source
Source(2):