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

ID: ALA4757810

PubChem CID: 155884458

Max Phase: Preclinical

Molecular Formula: C23H21Cl2FN4O4

Molecular Weight: 507.35

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1

Standard InChI:  InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)

Standard InChI Key:  GRLPJXHTSUIFNY-UHFFFAOYSA-N

Molfile:  

 
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   24.3988  -19.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9571  -16.7249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4757810

    ---

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: 507.35Molecular Weight (Monoisotopic): 506.0924AlogP: 5.85#Rotatable Bonds: 9
Polar Surface Area: 94.60Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.86CX Basic pKa: 1.76CX LogP: 5.06CX LogD: 5.06
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.35Np 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