| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853429
Max Phase: Preclinical
Molecular Formula: C20H15F4N5O2
Molecular Weight: 433.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@](O)(Cn1nncc1-c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H15F4N5O2/c1-19(31,11-29-17(10-26-28-29)12-2-5-14(21)6-3-12)18(30)27-15-7-4-13(9-25)16(8-15)20(22,23)24/h2-8,10,31H,11H2,1H3,(H,27,30)/t19-/m0/s1
Standard InChI Key: ANWMMCFSCHWTDE-IBGZPJMESA-N
Associated Targets(Human)
Androgen Receptor 11781 Activities
Associated Targets(non-human)
Androgen Receptor 5522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 433.37 | Molecular Weight (Monoisotopic): 433.1162 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 0.58 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.65 |
References
| 1. He Y, Hwang DJ, Ponnusamy S, Thiyagarajan T, Mohler ML, Narayanan R, Miller DD.. (2021) Exploration and Biological Evaluation of Basic Heteromonocyclic Propanamide Derivatives as SARDs for the Treatment of Enzalutamide-Resistant Prostate Cancer., 64 (15.0): [PMID:34269581] [10.1021/acs.jmedchem.1c00439] |
Source
Source(1):