| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861278
Max Phase: Preclinical
Molecular Formula: C19H14F4N6O2
Molecular Weight: 434.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H14F4N6O2/c1-18(31,10-29-9-16(27-28-29)11-2-4-12(20)5-3-11)17(30)26-13-6-14(19(21,22)23)15(7-24)25-8-13/h2-6,8-9,31H,10H2,1H3,(H,26,30)/t18-/m0/s1
Standard InChI Key: DHLFALGEKMYIFT-SFHVURJKSA-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: 434.35 | Molecular Weight (Monoisotopic): 434.1114 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 0.56 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.75 |
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):