| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638769
Max Phase: Preclinical
Molecular Formula: C26H27FN6O5
Molecular Weight: 522.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)cn(C3CC3)c12
Standard InChI: InChI=1S/C26H27FN6O5/c1-30-8-10-31(11-9-30)23-21(27)13-19-22(25(23)38-2)32(17-6-7-17)15-20(24(19)34)26(35)29-28-14-16-4-3-5-18(12-16)33(36)37/h3-5,12-15,17H,6-11H2,1-2H3,(H,29,35)/b28-14-
Standard InChI Key: KDVQLYWTVPKSCA-MUXKCCDJSA-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: 522.54 | Molecular Weight (Monoisotopic): 522.2027 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 6.06 | CX LogP: 3.05 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.45 |
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):