ID: ALA3988954
Chembl Id: CHEMBL3988954
PubChem CID: 134158216
Max Phase: Preclinical
Molecular Formula: C17H24N6O3S
Molecular Weight: 392.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(c2cnc3ncc(C(=O)NC4CCCC4)cn23)CC1
Standard InChI: InChI=1S/C17H24N6O3S/c1-27(25,26)22-8-6-21(7-9-22)15-11-19-17-18-10-13(12-23(15)17)16(24)20-14-4-2-3-5-14/h10-12,14H,2-9H2,1H3,(H,20,24)
Standard InChI Key: VKKCVNMUEUPIGZ-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: 392.49 | Molecular Weight (Monoisotopic): 392.1631 | AlogP: 0.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.12 | CX LogP: -1.00 | CX LogD: -1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.79 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
