US9409887, I-3

ID: ALA3967836

PubChem CID: 70143467

Max Phase: Preclinical

Molecular Formula: C29H32F3N7O4

Molecular Weight: 599.61

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(C(=O)OC(C)(C)C)C4)cc3OC)ncc2C(F)(F)F)c1

Standard InChI:  InChI=1S/C29H32F3N7O4/c1-6-24(40)35-17-8-7-9-18(12-17)36-25-21(29(30,31)32)14-33-26(38-25)37-22-11-10-19(13-23(22)42-5)34-20-15-39(16-20)27(41)43-28(2,3)4/h6-14,20,34H,1,15-16H2,2-5H3,(H,35,40)(H2,33,36,37,38)

Standard InChI Key:  UDVRGRBOAMOTGS-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

ERBB2 Tclin Epidermal growth factor receptor (487 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 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: 599.61Molecular Weight (Monoisotopic): 599.2468AlogP: 6.15#Rotatable Bonds: 9
Polar Surface Area: 129.74Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.64CX Basic pKa: 4.47CX LogP: 5.20CX LogD: 5.20
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.21Np Likeness Score: -1.31

References

1.  (2016)  Mutant-selective EGFR inhibitors and uses thereof, 

Source

Source(1):