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SID4250734
ID: ALA1445020
Chembl Id: CHEMBL1445020
PubChem CID: 3244501
Max Phase: Preclinical
Molecular Formula: C21H26N2O5S
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
Standard InChI: InChI=1S/C21H26N2O5S/c1-3-28-19-6-4-17(5-7-19)21(24)16-22-12-14-23(15-13-22)29(25,26)20-10-8-18(27-2)9-11-20/h4-11H,3,12-16H2,1-2H3
Standard InChI Key: FYDFMJKZYZVIQB-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: 418.52 | Molecular Weight (Monoisotopic): 418.1562 | AlogP: 2.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.93 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
