| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4242434
Max Phase: Preclinical
Molecular Formula: C17H15N3O6
Molecular Weight: 357.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(N2C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)N2)cc1
Standard InChI: InChI=1S/C17H15N3O6/c1-2-25-17(22)11-3-5-13(6-4-11)19-10-12(16(21)18-19)9-14-7-8-15(26-14)20(23)24/h3-9H,2,10H2,1H3,(H,18,21)/b12-9+
Standard InChI Key: GHHMNZRXDAGSMI-FMIVXFBMSA-N
Associated Targets(Human)
Ubiquitin-like modifier-activating enzyme 1 57 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 357.32 | Molecular Weight (Monoisotopic): 357.0961 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.88 |
References
| 1. Itoh Y, Suzuki M.. (2018) Design, synthesis, and biological evaluation of novel ubiquitin-activating enzyme inhibitors., 28 (16): [PMID:29548576] [10.1016/j.bmcl.2018.03.004] |
Source
Source(1):