ID: ALA3898609
Chembl Id: CHEMBL3898609
PubChem CID: 9826036
Max Phase: Preclinical
Molecular Formula: C25H29NO6S
Molecular Weight: 471.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2)o1
Standard InChI: InChI=1S/C25H29NO6S/c1-16(2)14-26(33(29,30)24-11-6-19(5)32-24)22-12-17(3)18(4)13-23(22)31-15-20-7-9-21(10-8-20)25(27)28/h6-13,16H,14-15H2,1-5H3,(H,27,28)
Standard InChI Key: WKCKMAMRSRYIMH-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: 471.58 | Molecular Weight (Monoisotopic): 471.1716 | AlogP: 5.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.05 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.85 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
