LigandBoxID:D01441

NAME:Imatinib mesilate;Imatinib mesylate;Gleevec;Glivec
SMILES: CN1CCN(Cc3ccc(C(Nc5ccc(c(Nc4nccc(c2cccnc2)n4)c5)C)=O)cc3)CC1

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01441

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C29H33N7O 495.631 2 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -8.2606 -11.5592
LOGS LOGP    
$$$$ 1.2303    

Links to the same SMILES compounds

LIGANDBOX D08066 HTS1610-00000203 HTS1610-00000204 KSH2016-00018925 KSH2016-01632810
PDB_STI
CHEMBL CHEMBL1642 CHEMBL941
ZINC ZINC19632618 ZINC19632618 ZINC19632618
PUBCHEM 10008292 10435761 10437009 11158223 11205215
11215627 11215679 11215939 11250653 11250991 11262426
11273689 11274513 11307984 11354219 11354332 11366281
11387809 11398587 11411049 11433301 11445126 11445883
11468281 11578791 11607462 11643707 11700788 11714797
123596 15602823 15603573 15940196 16045268 16048655
16061431 16061462 16739098 16752701 23069024 24743825
24748163 24759806 24808563 24848331 24875348 24916854
25025194 25025195 25100142 25207785 25235678 25235725
25235726 25235770 25235771 25235772 25235773 25235817
42601433 42612955 42612956 42612957 42612958 42613030
42614065 42614066 42614067 42633509 44554686 44625812
44816207 44816378 44816380 44816381 44816548 44816549
44816725 44816726 44816728 44816895 46218800 49868646
50922670 5291 52916023 52916024 53261410 54718363
54751745 57404716 57405376 57405377 57405545 57405546
57405547 57405548 9810756 9832741 9833067 9853547
9873903 9873904 9896753 9919110 9941167 9941372
9941627 9962017 9963431


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