LigandBoxID:D08173

NAME:Melphalan hydrochloride;Alkeran
SMILES: [Cl]CCN(c1ccc(CC(C(=O)O)N)cc1)CC[Cl]

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08173

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C13H18N2O2Cl2 305.205 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -0.5270 -8.9410
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.952600002E+00 0.318501989E-03 - 0.5389

Links to the same SMILES compounds

LIGANDBOX 00890511 C07122 C19256 C19442 D00369
CHEMBL CHEMBL1200863 CHEMBL250892 CHEMBL429405 CHEMBL852
ZINC ZINC00001661 ZINC00001673
PUBCHEM 10166836 11142505 11142506 11534829 11686171
12312742 15108 20188 20189 21151308 23615818
24832839 24832842 254713 4053 44184087 45039689
460612 46782118 49951383 57330602 57367971 57517125
6918991 6918992 9808794 9927978

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