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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:
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:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
17.0465 -5.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0482 -6.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7567 -6.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4636 -6.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1721 -6.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8790 -6.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5867 -6.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8746 -5.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3379 -4.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3372 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0409 -3.7552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7500 -4.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4552 -3.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1654 -4.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8706 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5777 -4.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2825 -3.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2779 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5628 -2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8610 -2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
15.6303 -5.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
1 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
12 21 1 0
1 21 2 0
10 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 9 2 0
24 26 1 0
18 27 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 368.43Molecular Weight (Monoisotopic): 368.1813AlogP: 4.44#Rotatable Bonds: 7Polar 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: 3.10Aromatic 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 ]