ID: ALA3613053
Chembl Id: CHEMBL3613053
PubChem CID: 122188692
Max Phase: Preclinical
Molecular Formula: C18H18N4O4S
Molecular Weight: 386.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)no1
Standard InChI: InChI=1S/C18H18N4O4S/c1-13-11-17(21-26-13)22-27(24,25)16-9-7-15(8-10-16)20-18(23)19-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)(H2,19,20,23)
Standard InChI Key: SFSZDLUEEINCTB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 386.43 | Molecular Weight (Monoisotopic): 386.1049 | AlogP: 3.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.33 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.87 | CX Basic pKa: 0.38 | CX LogP: 2.47 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.28 |
| 1. Sunduru N, Salin O, Gylfe Å, Elofsson M.. (2015) Design, synthesis and evaluation of novel polypharmacological antichlamydial agents., 101 [PMID:26204507] [10.1016/j.ejmech.2015.07.019] |
Source(1):
