| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784622
Max Phase: Preclinical
Molecular Formula: C30H32F2N6O3
Molecular Weight: 562.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(C1CC1)N1CC2(C1)CC(O)(c1cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn1)C2
Standard InChI: InChI=1S/C30H32F2N6O3/c31-30(32)11-19(12-30)26-23(13-38(36-26)21-3-4-21)41-22-6-8-34-25(10-22)35-20-5-7-33-24(9-20)29(40)14-28(15-29)16-37(17-28)27(39)18-1-2-18/h5-10,13,18-19,21,40H,1-4,11-12,14-17H2,(H,33,34,35)
Standard InChI Key: NBXTWGVNLDSYMH-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 |
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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: 562.62 | Molecular Weight (Monoisotopic): 562.2504 | AlogP: 5.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 7.16 | CX LogP: 2.52 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.39 | 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):