| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266585
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O4
Molecular Weight: 447.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC
Standard InChI: InChI=1S/C22H20F3N3O4/c1-31-17-8-7-14(9-18(17)32-2)15-10-19(22(23,24)25)28-20(26-15)11-16(27-28)12-3-5-13(6-4-12)21(29)30/h3-9,11,15,19,26H,10H2,1-2H3,(H,29,30)
Standard InChI Key: MESKKBXCOVYHKM-UHFFFAOYSA-N
Associated Targets(Human)
AR Tclin Androgen Receptor (11781 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: 447.41 | Molecular Weight (Monoisotopic): 447.1406 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.61 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 2.96 | CX LogP: 3.65 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.85 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):