ID: ALA3965638
Chembl Id: CHEMBL3965638
PubChem CID: 10299802
Max Phase: Preclinical
Molecular Formula: C26H31NO6S
Molecular Weight: 485.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2C)o1
Standard InChI: InChI=1S/C26H31NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13,16H,14-15H2,1-6H3,(H,28,29)
Standard InChI Key: IQXOMZMFCPBOBN-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: 485.60 | Molecular Weight (Monoisotopic): 485.1872 | AlogP: 5.64 | #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: 6.12 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.92 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
