| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791955
Max Phase: Preclinical
Molecular Formula: C23H23F2N5O3
Molecular Weight: 455.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)COC1
Standard InChI: InChI=1S/C23H23F2N5O3/c24-23(25)9-14(10-23)21-18(11-30(29-21)16-1-2-16)33-17-4-6-27-20(8-17)28-15-3-5-26-19(7-15)22(31)12-32-13-22/h3-8,11,14,16,31H,1-2,9-10,12-13H2,(H,26,27,28)
Standard InChI Key: WGFSFOGIHGZNEX-UHFFFAOYSA-N
Associated Targets(Human)
TGF-beta receptor type I 3786 Activities
Associated Targets(non-human)
TGF-beta receptor type-1 52 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: 455.47 | Molecular Weight (Monoisotopic): 455.1769 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 7.04 | CX LogP: 2.19 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -0.57 |
References
| 1. Xu G,Zhang Y,Wang H,Guo Z,Wang X,Li X,Chang S,Sun T,Yu Z,Xu T,Zhao L,Wang Y,Yu W. (2020) Synthesis and biological evaluation of 4-(pyridin-4-oxy)-3-(3,3-difluorocyclobutyl)-pyrazole derivatives as novel potent transforming growth factor-β type 1 receptor inhibitors., 198 [PMID:32387837] [10.1016/j.ejmech.2020.112354] |
Source
Source(1):