ID: ALA201868
Chembl Id: CHEMBL201868
PubChem CID: 6539679
Max Phase: Preclinical
Molecular Formula: C10H13FN2O4S
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
Standard InChI: InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
Standard InChI Key: PGNDHTMCXOFNMS-SSDOTTSWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.29 | Molecular Weight (Monoisotopic): 276.0580 | AlogP: 0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.68 | CX Basic pKa: ┄ | CX LogP: 0.70 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: -1.98 |
| 1. Xiong Y, Wiltsie J, Woods A, Guo J, Pivnichny JV, Tang W, Bansal A, Cummings RT, Cunningham BR, Friedlander AM, Douglas CM, Salowe SP, Zaller DM, Scolnick EM, Schmatz DM, Bartizal K, Hermes JD, MacCoss M, Chapman KT.. (2006) The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection., 16 (4): [PMID:16338135] [10.1016/j.bmcl.2005.10.088] |
| 2. Kurbanov EK, Chiu TL, Solberg J, Francis S, Maize KM, Fernandez J, Johnson RL, Hawkinson JE, Walters MA, Finzel BC, Amin EA.. (2015) Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates., 58 (21): [PMID:26492514] [10.1021/acs.jmedchem.5b01446] |
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