| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183300
Max Phase: Preclinical
Molecular Formula: C33H32FN5O3
Molecular Weight: 565.65
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1ccc(NC(=O)c2cn(CC)c3cc(N4CCN(Cc5ccccc5)CC4)c(F)cc3c2=O)cc1
Standard InChI: InChI=1S/C33H32FN5O3/c1-3-14-35-32(41)24-10-12-25(13-11-24)36-33(42)27-22-38(4-2)29-20-30(28(34)19-26(29)31(27)40)39-17-15-37(16-18-39)21-23-8-6-5-7-9-23/h1,5-13,19-20,22H,4,14-18,21H2,2H3,(H,35,41)(H,36,42)
Standard InChI Key: PTGHVPBRLAKKFK-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: 565.65 | Molecular Weight (Monoisotopic): 565.2489 | AlogP: 4.10 | #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: 6.60 | CX LogP: 4.29 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: -1.66 |
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):