The store will not work correctly when cookies are disabled.
ID: ALA1595238
Max Phase: Preclinical
Molecular Formula: C15H21N5OS2
Molecular Weight: 351.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C
Standard InChI: InChI=1S/C15H21N5OS2/c1-4-20(5-2)12-7-6-11(8-10(12)3)17-13(21)9-22-15-19-18-14(16)23-15/h6-8H,4-5,9H2,1-3H3,(H2,16,18)(H,17,21)
Standard InChI Key: CPJGFGMRWWUAHN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.50 | Molecular Weight (Monoisotopic): 351.1188 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.65 | CX LogP: 2.85 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -2.87 |
References
| 1. PubChem BioAssay data set, |
