ID: ALA3634975
Chembl Id: CHEMBL3634975
PubChem CID: 122196503
Max Phase: Preclinical
Molecular Formula: C21H26FN3O5S
Molecular Weight: 451.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCc1ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)cc1
Standard InChI: InChI=1S/C21H26FN3O5S/c1-14-12-19(8-9-20(14)22)31(29,30)25(15(2)21(27)24-28)13-18-6-4-17(5-7-18)10-11-23-16(3)26/h4-9,12,15,28H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
Standard InChI Key: QRMCULBECNPZNF-OAHLLOKOSA-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: 451.52 | Molecular Weight (Monoisotopic): 451.1577 | AlogP: 1.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.71 | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.35 |
| 1. 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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