Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

tert-butyl (2S,4S)-4-(4-(2-aminothiazolo[5,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)-2-((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)pyrrolidine-1-carboxylate

ID: ALA5170705

Chembl Id: CHEMBL5170705

PubChem CID: 163361845

Max Phase: Preclinical

Molecular Formula: C25H24ClF3N8O3S

Molecular Weight: 609.03

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5170705

    ---

Associated Targets(Human)

ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562/Adr (229 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BaF3 (4657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 609.03Molecular Weight (Monoisotopic): 608.1333AlogP: 5.39#Rotatable Bonds: 4
Polar Surface Area: 141.15Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.08CX Basic pKa: 0.21CX LogP: 5.06CX LogD: 5.06
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.31Np Likeness Score: -1.87

References

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