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ID: ALA5170705
Chembl Id: CHEMBL5170705
PubChem CID: 163361845
Max Phase: Preclinical
Molecular Formula: C25H24ClF3N8O3S
Molecular Weight: 609.03
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C25H24ClF3N8O3S/c1-24(2,3)40-23(39)36-10-13(9-19(36)20(38)31-12-4-5-15(26)14(8-12)25(27,28)29)37-11-18(34-35-37)16-6-7-17-21(32-16)41-22(30)33-17/h4-8,11,13,19H,9-10H2,1-3H3,(H2,30,33)(H,31,38)/t13-,19-/m0/s1
Standard InChI Key: AZCFXTPLBWULJY-DJJJIMSYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Molecular Weight: 609.03 | Molecular Weight (Monoisotopic): 608.1333 | AlogP: 5.39 | #Rotatable Bonds: 4 |
Polar Surface Area: 141.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 13.08 | CX Basic pKa: 0.21 | CX LogP: 5.06 | CX LogD: 5.06 |
Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -1.87 |
1. Pan X, Liu N, Liu Y, Zhang Q, Wang K, Liu X, Zhang J.. (2022) Design, synthesis, and biological evaluation of trizole-based heteroaromatic derivatives as Bcr-Abl kinase inhibitors., 238 [PMID:35561654] [10.1016/j.ejmech.2022.114425] |
Source(1):