| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791582
Max Phase: Preclinical
Molecular Formula: C25H27F2N5O3
Molecular Weight: 483.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1
Standard InChI: InChI=1S/C25H27F2N5O3/c26-25(27)13-16(14-25)23-20(15-32(31-23)18-1-2-18)35-19-4-8-29-22(12-19)30-17-3-7-28-21(11-17)24(33)5-9-34-10-6-24/h3-4,7-8,11-12,15-16,18,33H,1-2,5-6,9-10,13-14H2,(H,28,29,30)
Standard InChI Key: NHRRDTFUEOQFMJ-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: 483.52 | Molecular Weight (Monoisotopic): 483.2082 | AlogP: 5.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 7.15 | CX LogP: 2.31 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -0.65 |
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):