ID: ALA1093178
Chembl Id: CHEMBL1093178
PubChem CID: 46884922
Max Phase: Preclinical
Molecular Formula: C12H18N2O6S
Molecular Weight: 318.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H18N2O6S/c1-6-9(15)10(16)11(17)12(20-6)14-7-2-4-8(5-3-7)21(13,18)19/h2-6,9-12,14-17H,1H3,(H2,13,18,19)/t6-,9-,10+,11+,12-/m1/s1
Standard InChI Key: UQSFUQLWOVFBKX-OVBJLEGISA-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: 318.35 | Molecular Weight (Monoisotopic): 318.0886 | AlogP: -1.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 142.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.70 | CX Basic pKa: ┄ | CX LogP: -1.31 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: 0.12 |
| 1. Vullo D, Nishimori I, Scozzafava A, Köhler S, Winum JY, Supuran CT.. (2010) Inhibition studies of a beta-carbonic anhydrase from Brucella suis with a series of water soluble glycosyl sulfanilamides., 20 (7): [PMID:20211561] [10.1016/j.bmcl.2010.02.042] |
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