| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643100
Max Phase: Preclinical
Molecular Formula: C28H33FN6O3
Molecular Weight: 520.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)N/N=C\c3cccc(N(C)C)c3)cn(C3CC3)c12
Standard InChI: InChI=1S/C28H33FN6O3/c1-32(2)20-7-5-6-18(14-20)16-30-31-28(37)22-17-35(19-8-9-19)24-21(26(22)36)15-23(29)25(27(24)38-4)34-12-10-33(3)11-13-34/h5-7,14-17,19H,8-13H2,1-4H3,(H,31,37)/b30-16-
Standard InChI Key: DEXGXHNKVHREBA-UHBFCERESA-N
Associated Targets(non-human)
Aspergillus clavatus 1299 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 520.61 | Molecular Weight (Monoisotopic): 520.2598 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 6.07 | CX LogP: 3.22 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.29 |
References
| 1. Suaifan GARY, Mohammed AAM.. (2019) Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?, 27 (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038] |
Source
Source(1):