ID: ALA545424
Chembl Id: CHEMBL545424
PubChem CID: 45260190
Max Phase: Preclinical
Molecular Formula: C10H17BrN2O3S
Molecular Weight: 244.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.NCCCS(=O)(=O)N(O)Cc1ccccc1
Standard InChI: InChI=1S/C10H16N2O3S.BrH/c11-7-4-8-16(14,15)12(13)9-10-5-2-1-3-6-10;/h1-3,5-6,13H,4,7-9,11H2;1H
Standard InChI Key: HLAMCKDYKMHCML-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: 244.32 | Molecular Weight (Monoisotopic): 244.0882 | AlogP: 0.56 | #Rotatable Bonds: 6 |
| 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: 8.26 | CX Basic pKa: 9.80 | CX LogP: -1.20 | CX LogD: -1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -0.57 |
| 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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