| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183086
Max Phase: Preclinical
Molecular Formula: C30H32FN5O3
Molecular Weight: 529.62
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1ccc(NC(=O)c2cn(CC)c3cc(N4CCN(CC5CC5)CC4)c(F)cc3c2=O)cc1
Standard InChI: InChI=1S/C30H32FN5O3/c1-3-11-32-29(38)21-7-9-22(10-8-21)33-30(39)24-19-35(4-2)26-17-27(25(31)16-23(26)28(24)37)36-14-12-34(13-15-36)18-20-5-6-20/h1,7-10,16-17,19-20H,4-6,11-15,18H2,2H3,(H,32,38)(H,33,39)
Standard InChI Key: ULMLQUCPSRLIBA-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: 529.62 | Molecular Weight (Monoisotopic): 529.2489 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.08 | CX LogP: 3.35 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: -1.70 |
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):