ID: ALA483234
Chembl Id: CHEMBL483234
PubChem CID: 14862544
Max Phase: Preclinical
Molecular Formula: C25H29N3O9S
Molecular Weight: 547.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C25H29N3O9S/c1-16(22(29)27-17(2)24(31)36-25(3,4)5)26-23(30)19-8-12-21(13-9-19)38(34,35)37-20-10-6-18(7-11-20)14-15-28(32)33/h6-17H,1-5H3,(H,26,30)(H,27,29)/b15-14+/t16-,17-/m0/s1
Standard InChI Key: KNWYXKACVOBABE-WLFRDLTRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 547.59 | Molecular Weight (Monoisotopic): 547.1625 | AlogP: 2.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 171.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.48 | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -0.50 |
| 1. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001] |
Source(1):
