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ID: ALA2295979
Max Phase: Preclinical
Molecular Formula: C4H4ClN3OS
Molecular Weight: 177.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1nncs1
Standard InChI: InChI=1S/C4H4ClN3OS/c5-1-3(9)7-4-8-6-2-10-4/h2H,1H2,(H,7,8,9)
Standard InChI Key: ZQMRUOLNPQGIHY-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
P388 20296 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 177.62 | Molecular Weight (Monoisotopic): 176.9764 | AlogP: 0.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: 0.21 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.68 | Np Likeness Score: -3.37 |
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] |
| 2. Zee-Cheng RK, Cheng CC.. (1979) Antileukemic activity of substituted ureidothiazoles, ureidothiadiazoles, and related compounds., 22 (1): [PMID:423179] [10.1021/jm00187a007] |
Source
Source(1):