ID: ALA1724939
Chembl Id: CHEMBL1724939
PubChem CID: 6054355
Max Phase: Preclinical
Molecular Formula: C22H23N3O5S
Molecular Weight: 441.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c2ccccc21
Standard InChI: InChI=1S/C22H23N3O5S/c26-19(23-9-5-1-2-6-10-23)13-25-21(29)18(31-22(25)30)11-15-12-24(14-20(27)28)17-8-4-3-7-16(15)17/h3-4,7-8,11-12H,1-2,5-6,9-10,13-14H2,(H,27,28)/b18-11-
Standard InChI Key: XEZUEAOOCKGULG-WQRHYEAKSA-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: 441.51 | Molecular Weight (Monoisotopic): 441.1358 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.92 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.70 | CX Basic pKa: ┄ | CX LogP: 2.29 | CX LogD: -1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
Source(1):
