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ID: ALA3392075
Max Phase: Preclinical
Molecular Formula: C17H24N4O3S
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC
Standard InChI: InChI=1S/C17H24N4O3S/c1-22-14-10-12-13(11-15(14)23-2)19-17(25)21(16(12)18)5-3-4-20-6-8-24-9-7-20/h10-11H,3-9,18H2,1-2H3
Standard InChI Key: ARRCDBJNLBSMND-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: 364.47 | Molecular Weight (Monoisotopic): 364.1569 | AlogP: 2.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.72 | CX LogP: 0.22 | CX LogD: 0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
