ID: ALA3787422
Chembl Id: CHEMBL3787422
PubChem CID: 127032502
Max Phase: Preclinical
Molecular Formula: C33H42ClN7O4S
Molecular Weight: 668.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cn2cc(Nc3nc(Nc4cc(C)c(C5CCNCC5)cc4OC(C)C)ncc3Cl)c(S(=O)(=O)C(C)C)n2)cc1
Standard InChI: InChI=1S/C33H42ClN7O4S/c1-20(2)45-30-16-26(24-11-13-35-14-12-24)22(5)15-28(30)38-33-36-17-27(34)31(39-33)37-29-19-41(40-32(29)46(42,43)21(3)4)18-23-7-9-25(44-6)10-8-23/h7-10,15-17,19-21,24,35H,11-14,18H2,1-6H3,(H2,36,37,38,39)
Standard InChI Key: WBSZNOLBKNHSNR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 668.26 | Molecular Weight (Monoisotopic): 667.2708 | AlogP: 6.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 132.29 | Molecular Species: BASE | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 10.33 | CX LogP: 5.90 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.15 | Np Likeness Score: -1.22 |
| 1. Zhang P, Dong J, Zhong B, Zhang D, Yuan H, Jin C, Xu X, Li H, Zhou Y, Liang Z, Ji M, Xu T, Song G, Zhang L, Chen G, Meng X, Sun D, Shih J, Zhang R, Hou G, Wang C, Jin Y, Yang Q.. (2016) Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors., 26 (8): [PMID:26979157] [10.1016/j.bmcl.2016.03.017] |
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