| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797329
Max Phase: Preclinical
Molecular Formula: C26H27F4N5O2
Molecular Weight: 517.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1
Standard InChI: InChI=1S/C26H27F4N5O2/c27-25(28)7-5-24(36,6-8-25)21-11-17(3-9-31-21)33-22-12-19(4-10-32-22)37-20-15-35(18-1-2-18)34-23(20)16-13-26(29,30)14-16/h3-4,9-12,15-16,18,36H,1-2,5-8,13-14H2,(H,31,32,33)
Standard InChI Key: JJZBAWFKKKWSHN-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: 517.53 | Molecular Weight (Monoisotopic): 517.2101 | AlogP: 6.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 7.16 | CX LogP: 3.64 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -0.44 |
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):