ID: ALA542848
Chembl Id: CHEMBL542848
PubChem CID: 45260204
Max Phase: Preclinical
Molecular Formula: C3H11BrN2O3S
Molecular Weight: 154.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.NCCCS(=O)(=O)NO
Standard InChI: InChI=1S/C3H10N2O3S.BrH/c4-2-1-3-9(7,8)5-6;/h5-6H,1-4H2;1H
Standard InChI Key: QIMCMYIKVZQUMR-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: 154.19 | Molecular Weight (Monoisotopic): 154.0412 | AlogP: -1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.42 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.05 | CX Basic pKa: 9.94 | CX LogP: -3.06 | CX LogD: -4.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.44 | Np Likeness Score: -0.32 |
| 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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