ID: ALA553273
Chembl Id: CHEMBL553273
PubChem CID: 44292547
Max Phase: Preclinical
Molecular Formula: C4H13BrN2O3S
Molecular Weight: 168.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.CN(O)S(=O)(=O)CCCN
Standard InChI: InChI=1S/C4H12N2O3S.BrH/c1-6(7)10(8,9)4-2-3-5;/h7H,2-5H2,1H3;1H
Standard InChI Key: WLDQJNBWOBNPFS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 168.22 | Molecular Weight (Monoisotopic): 168.0569 | AlogP: -1.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.63 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.65 | CX Basic pKa: 9.82 | CX LogP: -2.88 | CX LogD: -3.91 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.53 | Np Likeness Score: -0.38 |
| 1. Ho-Jane Shue, Xiao Chen, Blythin DJ, Carruthers NI, Spitler JM, Shing-Chun Wong, Chapman RW, Rizzo C, West R, She HS. (1996) A study of 3-amino-N-hydroxypropanesulfonamide derivatives as potential GABAB agonists and their fragmentation to 3-aminopropanesulfinic acid, 6 (14): [10.1016/0960-894X(96)00307-1] |
Source(1):
