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SID14727681
ID: ALA1472554
Chembl Id: CHEMBL1472554
PubChem CID: 999779
Max Phase: Preclinical
Molecular Formula: C21H26N2O3S
Molecular Weight: 386.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C)c2)cc1
Standard InChI: InChI=1S/C21H26N2O3S/c1-17-9-11-20(12-10-17)27(25,26)23(19-8-6-7-18(2)15-19)16-21(24)22-13-4-3-5-14-22/h6-12,15H,3-5,13-14,16H2,1-2H3
Standard InChI Key: SXJYQTIVSDRBCK-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: 386.52 | Molecular Weight (Monoisotopic): 386.1664 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.87 | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
