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SID843766
ID: ALA1569172
Chembl Id: CHEMBL1569172
PubChem CID: 646068
Max Phase: Preclinical
Molecular Formula: C16H21N5OS
Molecular Weight: 331.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C16H21N5OS/c17-21-11-18-20-16(21)23-10-15(22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,11-12H,1-5,10,17H2,(H,19,22)
Standard InChI Key: ARPAKTGFQWWJDV-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 |
|---|
Calculated Properties
| Molecular Weight: 331.45 | Molecular Weight (Monoisotopic): 331.1467 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.86 | CX Basic pKa: 1.76 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
