ID: ALA541547
Chembl Id: CHEMBL541547
PubChem CID: 44292351
Max Phase: Preclinical
Molecular Formula: C5H13BrN2O5S
Molecular Weight: 212.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.NCCCS(=O)(=O)N(O)CC(=O)O
Standard InChI: InChI=1S/C5H12N2O5S.BrH/c6-2-1-3-13(11,12)7(10)4-5(8)9;/h10H,1-4,6H2,(H,8,9);1H
Standard InChI Key: XIEUGSDMFBJKCV-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 212.23 | Molecular Weight (Monoisotopic): 212.0467 | AlogP: -1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.93 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.95 | CX Basic pKa: 9.79 | CX LogP: -4.69 | CX LogD: -4.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.46 | Np Likeness Score: -0.31 |
| 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] |
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