N'-{6-fluoro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine

ID: ALA4475132

PubChem CID: 121453103

Max Phase: Preclinical

Molecular Formula: C21H22F2N4

Molecular Weight: 368.43

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C21H22F2N4/c1-27(2)13-3-12-24-21-18-14-17(23)9-10-19(18)25-20(26-21)11-6-15-4-7-16(22)8-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26)/b11-6+

Standard InChI Key:  HKWRHMKLOLVLHT-IZZDOVSWSA-N

Molfile:  

 
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   17.0482   -6.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1721   -6.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7547   -4.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6285   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9234   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9223   -4.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2143   -5.3966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9826   -2.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4475132

    ---

Associated Targets(Human)

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 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: 368.43Molecular Weight (Monoisotopic): 368.1813AlogP: 4.44#Rotatable Bonds: 7
Polar Surface Area: 41.05Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.40CX LogP: 5.10CX LogD: 3.10
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.63Np Likeness Score: -1.18

References

1. Baska F, Sipos A, Őrfi Z, Nemes Z, Dobos J, Szántai-Kis C, Szabó E, Szénási G, Dézsi L, Hamar P, Cserepes MT, Tóvári J, Garamvölgyi R, Krekó M, Őrfi L..  (2019)  Discovery and development of extreme selective inhibitors of the ITD and D835Y mutant FLT3 kinases.,  184  [PMID:31614258] [10.1016/j.ejmech.2019.111710]

Source