ID: ALA122209
Chembl Id: CHEMBL122209
PubChem CID: 44348150
Max Phase: Preclinical
Molecular Formula: C12H15NO7S
Molecular Weight: 317.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
Standard InChI: InChI=1S/C12H15NO7S/c1-3-20-9(15)4-5-12(2)10(11(16)17)13-7(14)6-8(13)21(12,18)19/h4-5,8,10H,3,6H2,1-2H3,(H,16,17)/b5-4-/t8-,10+,12+/m1/s1
Standard InChI Key: IMTWWEPLAHMQFJ-UIKIISBNSA-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 |
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| Molecular Weight: 317.32 | Molecular Weight (Monoisotopic): 317.0569 | AlogP: -0.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.05 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.18 | CX Basic pKa: ┄ | CX LogP: -0.35 | CX LogD: -3.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: 0.66 |
| 1. Richter HG, Angehrn P, Hubschwerlen C, Kania M, Page MG, Specklin JL, Winkler FK.. (1996) Design, synthesis, and evaluation of 2 beta-alkenyl penam sulfone acids as inhibitors of beta-lactamases., 39 (19): [PMID:8809160] [10.1021/jm9601967] |
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