| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204078
Max Phase: Preclinical
Molecular Formula: C27H32FN5O3
Molecular Weight: 493.58
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
Standard InChI: InChI=1S/C27H32FN5O3/c1-4-32-16-21(27(36)31-19-7-5-18(6-8-19)26(35)30-15-17(2)3)25(34)20-13-22(28)24(14-23(20)32)33-11-9-29-10-12-33/h5-8,13-14,16-17,29H,4,9-12,15H2,1-3H3,(H,30,35)(H,31,36)
Standard InChI Key: ZPCWTNSAXQQELH-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 493.58 | Molecular Weight (Monoisotopic): 493.2489 | AlogP: 3.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.47 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.67 | CX LogP: 3.20 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.35 |
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):