| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA66869
Max Phase: Preclinical
Molecular Formula: C3H10N2O4S2
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(NS(C)(=O)=O)S(C)(=O)=O
Standard InChI: InChI=1S/C3H10N2O4S2/c1-5(11(3,8)9)4-10(2,6)7/h4H,1-3H3
Standard InChI Key: KYRBDGFWRYSMFS-UHFFFAOYSA-N
Associated Targets(Human)
DU-145 51482 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EMT6 738 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 202.26 | Molecular Weight (Monoisotopic): 202.0082 | AlogP: -1.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: -2.41 | CX LogD: -2.42 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: -0.83 |
References
| 1. Shyam K, Hrubiec RT, Furubayashi R, Cosby LA, Sartorelli AC.. (1987) 1,2-Bis(sulfonyl)hydrazines. 3. Effects of structural modification on antineoplastic activity., 30 (11): [PMID:3669023] [10.1021/jm00394a040] |
| 2. Shyam K, Penketh PG, Divo AA, Loomis RH, Patton CL, Sartorelli AC.. (1990) Synthesis and evaluation of 1,2,2-tris(sulfonyl)hydrazines as antineoplastic and trypanocidal agents., 33 (8): [PMID:2374151] [10.1021/jm00170a033] |
| 3. Penketh PG, Shyam K, Sartorelli AC.. (1994) Studies on the mechanism of decomposition and structural factors affecting the aqueous stability of 1,2-bis(sulfonyl)-1-alkylhydrazines., 37 (18): [PMID:8071939] [10.1021/jm00044a012] |
| 4. Penketh PG, Shyam K, Divo AA, Patton CL, Sartorelli AC.. (1990) Methylating agents as trypanocides., 33 (2): [PMID:2299638] [10.1021/jm00164a041] |
| 5. Zhu R, Baumann RP, Patridge E, Penketh PG, Shyam K, Ishiguro K, Sartorelli AC.. (2013) Chloroethylating and methylating dual function antineoplastic agents display superior cytotoxicity against repair proficient tumor cells., 23 (6): [PMID:23395657] [10.1016/j.bmcl.2013.01.016] |
Source
Source(1):