LigandBoxID:D00659

NAME:Azelastine hydrochloride;Astelin
SMILES: CN1CCCC(N3N=C(c4ccccc4C3=O)Cc2ccc(cc2)[Cl])CC1

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00659

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H25N3OCl 382.915 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 2 -3.8820 -11.5940
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.385180998E+01 0.236557305E+00 + 1.3241

Links to the same SMILES compounds

LIGANDBOX C07768 D07483
CHEMBL CHEMBL1200809 CHEMBL639
ZINC ZINC00601229 ZINC00897240
PUBCHEM 11445691 12831280 12831281 21808657 2267
23297682 24848191 25273591 28125509 45114135 46201088
46214015 46214016 46214017 46214018 46214019 46214195
46214196 46214197 46214198 46214366 46214367 46214368
46214369 46214525 46214526 46216206 46216207 46216208
46216209 46216369 46216370 46216371 46216372 46216373
46216546 46216547 46216548 46216549 46780512 50986914
54360 9830109 9918227

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