4-tert-butyl-N-(2-methyl-3-(1-methyl-5-(4-(morpholine-4-carbonyl)phenylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)benzamide

ID: ALA4076543

PubChem CID: 11852469

Max Phase: Preclinical

Molecular Formula: C35H38N4O4

Molecular Weight: 578.71

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1

Standard InChI:  InChI=1S/C35H38N4O4/c1-23-29(7-6-8-30(23)37-32(40)24-9-13-27(14-10-24)35(2,3)4)26-21-31(34(42)38(5)22-26)36-28-15-11-25(12-16-28)33(41)39-17-19-43-20-18-39/h6-16,21-22,36H,17-20H2,1-5H3,(H,37,40)

Standard InChI Key:  FWFBJMDDPDNCHB-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

Pfeiffer (261 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2932 (75 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PBMC (10003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SKM-1 (122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NB-4 (999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-937 (7138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML-3 (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ramos (1218 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MV4-11 (7307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SU-DHL-2 (105 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 578.71Molecular Weight (Monoisotopic): 578.2893AlogP: 6.13#Rotatable Bonds: 6
Polar Surface Area: 92.67Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 5.17CX LogD: 5.17
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.29Np Likeness Score: -1.38

References

1. Liang Q, Chen Y, Yu K, Chen C, Zhang S, Wang A, Wang W, Wu H, Liu X, Wang B, Wang L, Hu Z, Wang W, Ren T, Zhang S, Liu Q, Yun CH, Liu J..  (2017)  Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor.,  131  [PMID:28315597] [10.1016/j.ejmech.2017.03.001]

Source