LigandBoxID:D06414

NAME:Dasatinib hydrate;Dasatinib;Sprycel
SMILES: OCCN1CCN(c3nc(nc(c3)Nc2ncc(C(Nc4c(cccc4[Cl])C)=O)s2)C)CC1

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D06414

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H27N7O2SCl 489.023 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -4.2198 -10.7346
LOGS LOGP    
-5.0084 2.7028    

Links to the same SMILES compounds

LIGANDBOX D03658 PDB_1N1
CHEMBL CHEMBL1421
ZINC ZINC21982951 ZINC21982951 ZINC21982951 ZINC21982951
PUBCHEM 11466607 11540687 16034848 16223227 16223228
16223229 16223316 16223317 16223318 16223319 16223320
24825783 25209406 25226235 25226236 25226237 25226238
25226417 25226418 25226419 29919968 3062316 42634450
42634612 42634613 42634614 42634615 42634787 42634788
42634789 42634790 42634977 42634978 42634979 42634980
42635156 42635184 42635363 42635364 46200945 46200946
46200947 46208093 46209539 46213919 46218846 46218970
46218971 46234672 49835074 54674885 56640790 56646671


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