ID: ALA4786439
Chembl Id: CHEMBL4786439
PubChem CID: 162618105
Max Phase: Preclinical
Molecular Formula: C24H26F2N6O2
Molecular Weight: 468.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC1(F)CC(c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(N4CCOCC4)c3)c2)C1
Standard InChI: InChI=1S/C24H26F2N6O2/c25-24(26)13-16(14-24)23-20(15-32(30-23)18-1-2-18)34-19-4-6-27-21(12-19)29-17-3-5-28-22(11-17)31-7-9-33-10-8-31/h3-6,11-12,15-16,18H,1-2,7-10,13-14H2,(H,27,28,29)
Standard InChI Key: HJALPQKWYFIRFF-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 468.51 | Molecular Weight (Monoisotopic): 468.2085 | AlogP: 4.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.33 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 3.29 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.24 |
| 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] |
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