LigandBoxID:D09012

NAME:Telaprevir;Incivek
SMILES: CCCC(C(C(NC3CC3)=O)=O)NC(C5C4CCCC4CN5C(C(C(C)(C)C)NC(C(C1CCCCC1)NC(c2cnccn2)=O)=O)=O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D09012

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C36H53N7O6 679.863 0 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
8 6 -0.7076 -9.8468
LOGS LOGP    
-8.5525 1.7082    

Links to the same SMILES compounds

CHEMBL CHEMBL184563 CHEMBL231813 CHEMBL443336 CHEMBL573043 CHEMBL584352
ZINC ZINC03992480
PUBCHEM 10168774 15940245 15955413 16065130 16742556
20111688 21889836 24893950 24969878 25052766 25161064
25207807 25255312 25255415 25255416 25255417 25255519
25255520 25255521 25265767 3010818 3088969 49831233
52914943 53308755 57336523 57564623 57564624 57935245
58766820 58987169 59235542 59235544 59235550 59235551
59235552 59356471 59428191 59428193 59428194 59428196
59428197 59428199 59428201 59428203 59428204 59428205
59428206 59428207 59428209 59428210 59428211 59428214
59428215 59428216 59428217 59428220 59428222 59428223
59428224 59428229 59428230 59428231 59428232 59428233
59428234 59428235 59428238 59428240 59428241 59428242
59428243 59428244 59428245 59428247 59428248 59428249
59428252 59428253 59428254 59428255 59428256 59428257
59428258 59428260 59428261 59428262 59428263 59428264
59428266 59428267 59428268 59428269 59428270 59428271
59428272 59428273


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