ID: ALA474079
Chembl Id: CHEMBL474079
PubChem CID: 44591201
Max Phase: Preclinical
Molecular Formula: C25H23FN6O2
Molecular Weight: 458.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
Standard InChI: InChI=1S/C25H23FN6O2/c1-27-22(33)14-19(16-6-4-3-5-7-16)20-12-13-21-30-25(29-15-23(34)28-2)24(32(21)31-20)17-8-10-18(26)11-9-17/h3-14,29H,15H2,1-2H3,(H,27,33)(H,28,34)/b19-14+
Standard InChI Key: DGVDLEHEFVHPLD-XMHGGMMESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.50 | Molecular Weight (Monoisotopic): 458.1867 | AlogP: 2.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.17 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.33 |
| 1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
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