| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080674
Max Phase: Preclinical
Molecular Formula: C17H21FN4O4
Molecular Weight: 364.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnn(CC(C)O)c1NC(=O)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C17H21FN4O4/c1-3-26-16(24)14-9-20-22(10-11(2)23)15(14)21-17(25)19-8-12-4-6-13(18)7-5-12/h4-7,9,11,23H,3,8,10H2,1-2H3,(H2,19,21,25)
Standard InChI Key: CIGOBEYTUOYGBZ-UHFFFAOYSA-N
Associated Targets(Human)
HL-60(TB) 4309 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 364.38 | Molecular Weight (Monoisotopic): 364.1547 | AlogP: 1.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 0.73 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.74 |
References
| 1. Morretta E, Sidibè A, Spallarossa A, Petrella A, Meta E, Bruno O, Monti MC, Brullo C.. (2021) Synthesis, functional proteomics and biological evaluation of new 5-pyrazolyl ureas as potential anti-angiogenic compounds., 226 [PMID:34600191] [10.1016/j.ejmech.2021.113872] |
Source
Source(1):