3-(4-(dimethylamino)but-2-enamido)-N-(4-(4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-ylamino)phenyl)benzamide

ID: ALA3393608

Chembl Id: CHEMBL3393608

PubChem CID: 57340689

Max Phase: Preclinical

Molecular Formula: C36H32N8O2

Molecular Weight: 608.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1

Standard InChI:  InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+

Standard InChI Key:  OCZDPFMSAKKNRH-OQLLNIDSSA-N

Associated Targets(Human)

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK3 Tchem Serine/threonine-protein kinase Nek3 (902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK4 Tchem Serine/threonine-protein kinase Nek4 (980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK5 Tchem Serine/threonine-protein kinase Nek5 (349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK7 Tchem Serine/threonine-protein kinase NEK7 (1804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK9 Tchem Serine/threonine-protein kinase NEK9 (1479 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NEK11 Tchem Serine/threonine-protein kinase Nek11 (645 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: 608.71Molecular Weight (Monoisotopic): 608.2648AlogP: 6.51#Rotatable Bonds: 10
Polar Surface Area: 116.55Molecular Species: BASEHBA: 8HBD: 3
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.15CX Basic pKa: 8.81CX LogP: 6.67CX LogD: 5.25
Aromatic Rings: 6Heavy Atoms: 46QED Weighted: 0.15Np Likeness Score: -1.33

References

1. Koch P, Gehringer M, Laufer SA..  (2015)  Inhibitors of c-Jun N-terminal kinases: an update.,  58  (1): [PMID:25415535] [10.1021/jm501212r]
2. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G..  (2022)  Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases.,  65  (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947]
3. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source