N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)oxirane-2-carboxamide

ID: ALA4740775

PubChem CID: 162645220

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N4O5

Molecular Weight: 505.36

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C3CO3)nc2)c1Cl

Standard InChI:  InChI=1S/C23H22Cl2N4O5/c1-12-5-4-6-15(28-22(30)18-11-34-18)21(12)29-23-26-8-13(9-27-23)33-10-14-19(24)16(31-2)7-17(32-3)20(14)25/h4-9,18H,10-11H2,1-3H3,(H,28,30)(H,26,27,29)

Standard InChI Key:  ZPFOOLKMDLORHG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4740775

    ---

Associated Targets(Human)

FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hep 3B2 (2332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-435 (38290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 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: 505.36Molecular Weight (Monoisotopic): 504.0967AlogP: 4.77#Rotatable Bonds: 9
Polar Surface Area: 107.13Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.15CX Basic pKa: 1.76CX LogP: 4.25CX LogD: 4.25
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -0.78

References

1. Deng W,Chen X,Jiang K,Song X,Huang M,Tu ZC,Zhang Z,Lin X,Ortega R,Patterson AV,Smaill JB,Ding K,Chen S,Chen Y,Lu X.  (2021)  Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors.,  12  (4.0): [PMID:33859803] [10.1021/acsmedchemlett.1c00052]

Source