ID: ALA3956272
Chembl Id: CHEMBL3956272
PubChem CID: 23106384
Max Phase: Preclinical
Molecular Formula: C26H30N2O5S
Molecular Weight: 482.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OCc2ccc(C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2ccccn2)cc1C
Standard InChI: InChI=1S/C26H30N2O5S/c1-17(2)15-28(34(31,32)25-8-6-7-11-27-25)23-13-18(3)19(4)14-24(23)33-16-22-10-9-21(26(29)30)12-20(22)5/h6-14,17H,15-16H2,1-5H3,(H,29,30)
Standard InChI Key: AEANKAMGBZVZMQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 482.60 | Molecular Weight (Monoisotopic): 482.1875 | AlogP: 5.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.80 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: ┄ | CX LogP: 6.07 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.99 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
