ID: ALA2145323
Chembl Id: CHEMBL2145323
PubChem CID: 49789167
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O6S
Molecular Weight: 450.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccc(Cl)c1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1
Standard InChI: InChI=1S/C20H19ClN2O6S/c21-10-2-1-3-11(7-10)22-19(28)9-4-5-14-12(6-9)23-20(30-14)18-17(27)16(26)15(25)13(8-24)29-18/h1-7,13,15-18,24-27H,8H2,(H,22,28)/t13-,15+,16+,17-,18-/m1/s1
Standard InChI Key: XGQFTZKRHRMLPE-PLLDYVMSSA-N
| 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: 450.90 | Molecular Weight (Monoisotopic): 450.0652 | AlogP: 1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 0.15 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.71 |
| 1. PubChem BioAssay data set, |
Source(1):
