| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485065
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O6S
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C17H17N3O6S.ClH/c18-10-11-19-17(21)14-3-7-16(8-4-14)27(24,25)26-15-5-1-13(2-6-15)9-12-20(22)23;/h1-9,12H,10-11,18H2,(H,19,21);1H/b12-9+;
Standard InChI Key: BIEFIDOLFNKVHX-NBYYMMLRSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 391.41 | Molecular Weight (Monoisotopic): 391.0838 | AlogP: 1.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 141.63 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 9.16 | CX LogP: 1.63 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.63 |
References
| 1. 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):