ID: ALA3349342
Chembl Id: CHEMBL3349342
PubChem CID: 15985330
Max Phase: Preclinical
Molecular Formula: C19H20F3IN2O5S
Molecular Weight: 572.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1
Standard InChI: InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
Standard InChI Key: RDSACQWTXKSHJT-UHFFFAOYSA-N
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| 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: 572.34 | Molecular Weight (Monoisotopic): 572.0090 | AlogP: 3.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.21 | CX Basic pKa: ┄ | CX LogP: 2.57 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.72 |
| 1. PubChem BioAssay data set, |
| 2. Genomics of Drug Sensitity in Cancer screening data, Wellcome Trust Sanger Institute, [10.6019/CHEMBL1201861] |
Source(2):
