2-cyclohexyl-N-(3-fluoro-4-((6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-yl)amino)phenyl)-2-(1-oxoisoindolin-2-yl)acetamide

ID: ALA4538066

PubChem CID: 146180716

Max Phase: Preclinical

Molecular Formula: C38H43FN6O4

Molecular Weight: 666.80

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(NC(=O)C(C4CCCCC4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1

Standard InChI:  InChI=1S/C38H43FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h6-7,10-13,18-20,23-25,35H,3-5,8-9,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)

Standard InChI Key:  FLVCKZUYPARMGK-UHFFFAOYSA-N

Molfile:  

 
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Alternative Forms

  1. Parent:

    ALA4538066

    ---

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 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: 666.80Molecular Weight (Monoisotopic): 666.3330AlogP: 6.79#Rotatable Bonds: 10
Polar Surface Area: 108.92Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.46CX Basic pKa: 9.13CX LogP: 6.06CX LogD: 4.33
Aromatic Rings: 4Heavy Atoms: 49QED Weighted: 0.19Np Likeness Score: -1.02

References

1. Li Q, Zhang T, Li S, Tong L, Li J, Su Z, Feng F, Sun D, Tong Y, Wang X, Zhao Z, Zhu L, Ding J, Li H, Xie H, Xu Y..  (2019)  Discovery of Potent and Noncovalent Reversible EGFR Kinase Inhibitors of EGFRL858R/T790M/C797S.,  10  (6): [PMID:31223440] [10.1021/acsmedchemlett.8b00564]

Source