ID: ALA3953379
Chembl Id: CHEMBL3953379
PubChem CID: 10185239
Max Phase: Preclinical
Molecular Formula: C27H31NO6S
Molecular Weight: 497.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(C(=O)O)cc2C)CCC3)o1
Standard InChI: InChI=1S/C27H31NO6S/c1-17(2)15-28(35(31,32)26-11-8-19(4)34-26)24-13-20-6-5-7-21(20)14-25(24)33-16-23-10-9-22(27(29)30)12-18(23)3/h8-14,17H,5-7,15-16H2,1-4H3,(H,29,30)
Standard InChI Key: INKACADTUYSFBJ-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: 497.61 | Molecular Weight (Monoisotopic): 497.1872 | AlogP: 5.51 | #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: 4.07 | CX Basic pKa: ┄ | CX LogP: 6.10 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
