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SID851044
ID: ALA1500489
Chembl Id: CHEMBL1500489
PubChem CID: 653596
Max Phase: Preclinical
Molecular Formula: C19H28N2O4S2
Molecular Weight: 412.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1
Standard InChI: InChI=1S/C19H28N2O4S2/c22-26(23,20-16-5-6-16)17-7-9-18(10-8-17)27(24,25)21-14-4-13-19(15-21)11-2-1-3-12-19/h7-10,16,20H,1-6,11-15H2
Standard InChI Key: MFOIDJVVDQNIJJ-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: 412.58 | Molecular Weight (Monoisotopic): 412.1490 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.63 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
