(S)-N-(3,3-Difluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1Hinden-5-yl)-3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

ID: ALA5093894

Chembl Id: CHEMBL5093894

PubChem CID: 86763967

Max Phase: Preclinical

Molecular Formula: C30H28F2N6O

Molecular Weight: 526.59

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C30H28F2N6O/c1-20-5-6-22(16-21(20)7-9-24-19-33-28-4-3-11-34-38(24)28)29(39)35-23-8-10-25-26(17-23)30(31,32)18-27(25)37-14-12-36(2)13-15-37/h3-6,8,10-11,16-17,19,27H,12-15,18H2,1-2H3,(H,35,39)/t27-/m0/s1

Standard InChI Key:  BPLVEFPXYUJTQJ-MHZLTWQESA-N

Alternative Forms

  1. Alternative Forms:

    ALA5093894

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  2. Parent:

    ALA5093894

    CID 86763967

Associated Targets(Human)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KU812 cell line (232 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-937 (7138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jurkat (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BaF3 (4657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abl1 BCR/ABL1 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 526.59Molecular Weight (Monoisotopic): 526.2293AlogP: 4.47#Rotatable Bonds: 3
Polar Surface Area: 65.77Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.58CX LogP: 4.87CX LogD: 4.47
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.40Np Likeness Score: -1.21

References

1. Zhang D, Li P, Gao Y, Song Y, Zhu Y, Su H, Yang B, Li L, Li G, Gong N, Lu Y, Shao H, Yu C, Huang H..  (2021)  Discovery of a Candidate Containing an (S)-3,3-Difluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden Scaffold as a Highly Potent Pan-Inhibitor of the BCR-ABL Kinase Including the T315I-Resistant Mutant for the Treatment of Chronic Myeloid Leukemia.,  64  (11.0): [PMID:34011155] [10.1021/acs.jmedchem.1c00082]

Source