(Z)-ethyl 3-(4-(4-(3-((4-(2-(diethylamino)ethylcarbamoyl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)thiazol-2-yl)phenyl)propanoate

ID: ALA3732718

PubChem CID: 117622452

Max Phase: Preclinical

Molecular Formula: C36H41N5O4S

Molecular Weight: 639.82

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cs2)cc1

Standard InChI:  InChI=1S/C36H41N5O4S/c1-6-41(7-2)18-17-37-35(44)33-22(4)30(38-23(33)5)20-28-27-19-26(14-15-29(27)39-34(28)43)31-21-46-36(40-31)25-12-9-24(10-13-25)11-16-32(42)45-8-3/h9-10,12-15,19-21,38H,6-8,11,16-18H2,1-5H3,(H,37,44)(H,39,43)/b28-20-

Standard InChI Key:  NQPCRSCXFVREFI-RRAHZORUSA-N

Molfile:  

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M  END

Associated Targets(Human)

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FaDu (1726 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: 639.82Molecular Weight (Monoisotopic): 639.2879AlogP: 6.48#Rotatable Bonds: 13
Polar Surface Area: 116.42Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.09CX Basic pKa: 9.04CX LogP: 6.09CX LogD: 4.44
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.11Np Likeness Score: -1.04

References

1.  (2014)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 
2.  (2019)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

Source