ID: ALA4795745
Chembl Id: CHEMBL4795745
PubChem CID: 162673620
Max Phase: Preclinical
Molecular Formula: C27H32F2N6O2
Molecular Weight: 510.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1COCC(C)N1Cc1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1
Standard InChI: InChI=1S/C27H32F2N6O2/c1-17-15-36-16-18(2)34(17)13-21-9-20(5-7-30-21)32-25-10-23(6-8-31-25)37-24-14-35(22-3-4-22)33-26(24)19-11-27(28,29)12-19/h5-10,14,17-19,22H,3-4,11-13,15-16H2,1-2H3,(H,30,31,32)
Standard InChI Key: AMTLMXXZOXTJDT-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: 510.59 | Molecular Weight (Monoisotopic): 510.2555 | AlogP: 5.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 3.45 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.74 |
| 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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