ID: ALA1410286
Chembl Id: CHEMBL1410286
PubChem CID: 3430334
Max Phase: Preclinical
Molecular Formula: C19H18N2O7S
Molecular Weight: 418.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
Standard InChI: InChI=1S/C19H18N2O7S/c1-21(2)29(25,26)14-6-3-12(4-7-14)19(24)28-10-16(22)13-5-8-17-15(9-13)20-18(23)11-27-17/h3-9H,10-11H2,1-2H3,(H,20,23)
Standard InChI Key: JYTPKLIVMPOFST-UHFFFAOYSA-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 |
|---|
| 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 |
|---|
| 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: 418.43 | Molecular Weight (Monoisotopic): 418.0835 | AlogP: 1.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: ┄ | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.37 |
| 1. PubChem BioAssay data set, |
Source(1):
