1204998 logo
canSAR1204998
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
    InChI
    InChI=1S/C82H122N18O20S/c1-7-28-98-29-13-17-58(98)49-89-74(106)60-41-55(43-66(115-5)72(60)116-6)16-15-40-121-67-46-70(104)100(80(67)112)30-11-9-10-20-68(102)87-27-33-118-35-37-120-39-38-119-36-34-117-32-25-69(103)93-62(44-56-47-85-50-90-56)76(108)92-53(4)73(105)97-71(52(3)8-2)78(110)95-63(42-54-21-23-59(101)24-22-54)79(111)99-31-14-19-65(99)77(109)94-61(18-12-26-88-82(83)84)75(107)96-64(81(113)114)45-57-48-86-51-91-57/h7,21-24,41,43,47-48,50-53,58,61-65,67,71,101H,1,8-20,25-40,42,44-46,49H2,2-6H3,(H,85,90)(H,86,91)(H,87,102)(H,89,106)(H,92,108)(H,93,103)(H,94,109)(H,95,110)(H,96,107)(H,97,105)(H,113,114)(H4,83,84,88)/t52-,53-,58-,61-,62-,63-,64-,65-,67?,71-/m0/s1
    MOLECULAR FORMULA
    C82H122N18O20S
    CROSS REFERENCES
    1204998 logo

    canSAR1204998

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1710.88
    AlogP 1.20
    HBond donors 16
    HBond acceptors 38
    Atoms 243
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1204998.