ID: ALA1734402
Chembl Id: CHEMBL1734402
PubChem CID: 16496039
Max Phase: Preclinical
Molecular Formula: C20H23NO5S
Molecular Weight: 389.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccccc2)cc1
Standard InChI: InChI=1S/C20H23NO5S/c1-16-7-9-18(10-8-16)27(24,25)14-12-20(23)26-15-19(22)21-13-11-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,21,22)
Standard InChI Key: HHINGSSXHJHHFT-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 389.47 | Molecular Weight (Monoisotopic): 389.1297 | AlogP: 2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.54 | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
Source(1):
