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SID26669930
ID: ALA1403469
Chembl Id: CHEMBL1403469
PubChem CID: 4837197
Max Phase: Preclinical
Molecular Formula: C20H21NO6S
Molecular Weight: 403.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C20H21NO6S/c1-21(17-10-11-28(25,26)13-17)19(23)12-27-20(24)16-4-2-14(3-5-16)15-6-8-18(22)9-7-15/h2-9,17,22H,10-13H2,1H3
Standard InChI Key: XZJZMIVQUWNYQN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 403.46 | Molecular Weight (Monoisotopic): 403.1090 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.81 | CX Basic pKa: ┄ | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
