| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180162
Max Phase: Preclinical
Molecular Formula: C23H30F2N2O3
Molecular Weight: 420.50
Associated Items:
Representations
Canonical SMILES: CCN(CCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Standard InChI: InChI=1S/C23H30F2N2O3/c1-3-27(21-13-11-20(25)12-14-21)15-5-4-6-18(23(28)26-29)16-22(30-2)17-7-9-19(24)10-8-17/h7-14,18,22,29H,3-6,15-16H2,1-2H3,(H,26,28)/t18-,22+/m0/s1
Standard InChI Key: ZYRAVOBZISQEAN-PGRDOPGGSA-N
Associated Targets(non-human)
lef Anthrax lethal factor (7585 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.50 | Molecular Weight (Monoisotopic): 420.2224 | AlogP: 4.86 | #Rotatable Bonds: 12 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: 5.38 | CX LogP: 4.78 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.64 |
References
| 1. Hou R, He Y, Yan G, Hou S, Xie Z, Liao C.. (2021) Zinc enzymes in medicinal chemistry., 226 [PMID:34624823] [10.1016/j.ejmech.2021.113877] |
Source
Source(1):