ID: ALA3972679
Chembl Id: CHEMBL3972679
PubChem CID: 135738668
Max Phase: Preclinical
Molecular Formula: C24H26N4O5S2
Molecular Weight: 514.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1csc(S(=O)(=O)N(c2cc(C)c(C)cc2OCc2ccc(-c3noc(=O)[nH]3)cc2)C(C)C)n1
Standard InChI: InChI=1S/C24H26N4O5S2/c1-14(2)28(35(30,31)24-25-17(5)13-34-24)20-10-15(3)16(4)11-21(20)32-12-18-6-8-19(9-7-18)22-26-23(29)33-27-22/h6-11,13-14H,12H2,1-5H3,(H,26,27,29)
Standard InChI Key: MYFLEEMLDYTIKG-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: 514.63 | Molecular Weight (Monoisotopic): 514.1345 | AlogP: 4.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.39 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.93 | CX Basic pKa: ┄ | CX LogP: 5.21 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.30 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
