| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2295970
Max Phase: Preclinical
Molecular Formula: C14H17N5OS
Molecular Weight: 303.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2ccccc2)CC1)Nc1nncs1
Standard InChI: InChI=1S/C14H17N5OS/c20-13(16-14-17-15-11-21-14)10-18-6-8-19(9-7-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17,20)
Standard InChI Key: DFGOJZAGDMGKGQ-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
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: 303.39 | Molecular Weight (Monoisotopic): 303.1154 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: 5.19 | CX LogP: 1.15 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -2.89 |
References
| 1. Hamama WS, Gouda MA, Badr MH, Zoorob HH. (2013) Synthesis, antioxidant, and antitumor evaluation of certain new N-substituted-2-amino-1,3,4-thiadiazoles, 22 (8): [10.1007/s00044-012-0336-z] |
Source
Source(1):