ID: ALA416561
Chembl Id: CHEMBL416561
PubChem CID: 9852179
Max Phase: Preclinical
Molecular Formula: C9H13NO6S
Molecular Weight: 263.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
Standard InChI: InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
Standard InChI Key: ODGTYAIFNCCEHW-JCGDXUMPSA-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: 263.27 | Molecular Weight (Monoisotopic): 263.0464 | AlogP: -1.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.98 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: ┄ | CX LogP: -1.63 | CX LogD: -5.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.74 |
| 1. Buynak JD, Chen H, Vogeti L, Gadhachanda VR, Buchanan CA, Palzkill T, Shaw RW, Spencer J, Walsh TR.. (2004) Penicillin-derived inhibitors that simultaneously target both metallo- and serine-beta-lactamases., 14 (5): [PMID:14980686] [10.1016/j.bmcl.2003.12.037] |
| 2. Bitha P, Li Z, Francisco GD, Rasmussen BA, Lin YI.. (1999) 6-(1-Hydroxyalkyl)penam sulfone derivatives as inhibitors of class A and class C beta-lactamases I., 9 (7): [PMID:10230626] [10.1016/s0960-894x(99)00106-7] |
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