| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA76929
Max Phase: Preclinical
Molecular Formula: C16H13NO8S
Molecular Weight: 379.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
Standard InChI: InChI=1S/C16H13NO8S/c1-24-16(19)14-7-6-13(10-15(14)18)26(22,23)25-12-4-2-11(3-5-12)8-9-17(20)21/h2-10,18H,1H3/b9-8+
Standard InChI Key: OZJIJKIJHCJHHV-CMDGGOBGSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
ABL1 Tclin Tyrosine-protein kinase ABL (162 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
ABL Tyrosine-protein kinase V-ABL (68 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: 379.35 | Molecular Weight (Monoisotopic): 379.0362 | AlogP: 2.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.20 |
References
| 1. Traxler PM, Wacker O, Bach HL, Geissler JF, Kump W, Meyer T, Regenass U, Roesel JL, Lydon N.. (1991) Sulfonylbenzoyl-nitrostyrenes: potential bisubstrate type inhibitors of the EGF-receptor tyrosine protein kinase., 34 (8): [PMID:1652014] [10.1021/jm00112a003] |
| 2. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001] |
Source
Source(1):