2-(4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)phenyl)-N-(3-(trifluoromethyl)phenyl)acetamide

ID: ALA4776658

PubChem CID: 162642999

Max Phase: Preclinical

Molecular Formula: C21H16F3N5O

Molecular Weight: 411.39

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H16F3N5O/c22-21(23,24)14-2-1-3-16(11-14)28-18(30)10-13-4-6-15(7-5-13)29-20-17-8-9-25-19(17)26-12-27-20/h1-9,11-12H,10H2,(H,28,30)(H2,25,26,27,29)

Standard InChI Key:  OSTYGANAJGUOEL-UHFFFAOYSA-N

Molfile:  

 
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  2 30  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4776658

    ---

Associated Targets(Human)

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LC-2-ad (184 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: 411.39Molecular Weight (Monoisotopic): 411.1307AlogP: 4.90#Rotatable Bonds: 5
Polar Surface Area: 82.70Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.32CX Basic pKa: 5.72CX LogP: 4.50CX LogD: 4.49
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.44Np Likeness Score: -1.59

References

1. Lakkaniga NR,Gunaganti N,Zhang L,Belachew B,Frett B,Leung YK,Li HY.  (2020)  Pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of RET: Design, synthesis and biological evaluation.,  206  [PMID:32823007] [10.1016/j.ejmech.2020.112691]

Source