LigandBoxID:D10137

NAME:Regorafenib hydrate
SMILES: CNC(c2nccc(c2)Oc1ccc(c(c1)F)NC(Nc3ccc(c(C(F)(F)F)c3)[Cl])=O)=O

2D 3D


SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D10137

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H15N4O3F4Cl 482.821 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -0.6810 -9.6600
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.685710001E+01 0.958190680E+00 - 1.6601

Links to the same SMILES compounds

LIGANDBOX D10138
CHEMBL CHEMBL1946170
ZINC ZINC06745272
PUBCHEM 11167602 11961308 24768591 49784044 49822244
49822245 49822313 49822314 49822315 49822318 49822319
49822320 49822321 49822322 49822400 49822401 49822402
49822404 49855630 49855631 49855632 53465226 53465227
56656259 56962347 58729830

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