| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183645
Max Phase: Preclinical
Molecular Formula: C29H37FN6O3
Molecular Weight: 536.65
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(CC)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
Standard InChI: InChI=1S/C29H37FN6O3/c1-4-34(5-2)14-13-32-28(38)20-7-9-21(10-8-20)33-29(39)23-19-35(6-3)25-18-26(36-15-11-31-12-16-36)24(30)17-22(25)27(23)37/h7-10,17-19,31H,4-6,11-16H2,1-3H3,(H,32,38)(H,33,39)
Standard InChI Key: OUVOCJQLARTQFZ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 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: 536.65 | Molecular Weight (Monoisotopic): 536.2911 | AlogP: 2.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.71 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 9.20 | CX LogP: 2.69 | CX LogD: -0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -1.57 |
References
| 1. Xi XX, Hei YY, Guo Y, Zhao HY, Xin M, Lu S, Jiang C, Zhang SQ.. (2022) Identification of benzamides derivatives of norfloxacin as promising microRNA-21 inhibitors via repressing its transcription., 66 [PMID:35561631] [10.1016/j.bmc.2022.116803] |
Source
Source(1):