| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2295981
Max Phase: Preclinical
Molecular Formula: C12H16N8O2S2
Molecular Weight: 368.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(CC(=O)Nc2nncs2)CC1)Nc1nncs1
Standard InChI: InChI=1S/C12H16N8O2S2/c21-9(15-11-17-13-7-23-11)5-19-1-2-20(4-3-19)6-10(22)16-12-18-14-8-24-12/h7-8H,1-6H2,(H,15,17,21)(H,16,18,22)
Standard InChI Key: LIFNKPIYRRTDRL-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: 368.45 | Molecular Weight (Monoisotopic): 368.0838 | AlogP: -0.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.24 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.45 | CX Basic pKa: 4.57 | CX LogP: -1.22 | CX LogD: -2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.97 |
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):