ID: ALA3967376
Chembl Id: CHEMBL3967376
PubChem CID: 58891900
Max Phase: Preclinical
Molecular Formula: C23H25ClN6O3S2
Molecular Weight: 533.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1csc(S(=O)(=O)N(c2cc(C)c(Cl)cc2OCc2ccc(-c3nnn[nH]3)cc2C)C(C)C)n1
Standard InChI: InChI=1S/C23H25ClN6O3S2/c1-13(2)30(35(31,32)23-25-16(5)12-34-23)20-9-15(4)19(24)10-21(20)33-11-18-7-6-17(8-14(18)3)22-26-28-29-27-22/h6-10,12-13H,11H2,1-5H3,(H,26,27,28,29)
Standard InChI Key: JBZJCVZNZYZYDH-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: 533.08 | Molecular Weight (Monoisotopic): 532.1118 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.96 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.30 | CX Basic pKa: ┄ | CX LogP: 5.41 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.79 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
