canSAR822594
FEATURES
Loading...
NAMES
    SMILES
    CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
    InChI
    InChI=1S/C79H102N16O17S2/c1-44(2)83-39-50-23-21-49(22-24-50)37-61-75(107)95-67(45(3)97)78(110)91-60(36-47-16-8-5-9-17-47)73(105)87-58-31-33-82-66(99)30-29-57(70(102)90-62(74(106)89-61)38-51-40-84-55-19-11-10-18-53(51)55)86-72(104)59(35-46-14-6-4-7-15-46)88-69(101)56(20-12-13-32-80)85-77(109)64(93-68(100)54(81)34-48-25-27-52(98)28-26-48)42-113-114-43-65(79(111)112)94-76(108)63(41-96)92-71(58)103/h4-11,14-19,21-28,40,44-45,54,56-65,67,83-84,96-98H,12-13,20,29-39,41-43,80-81H2,1-3H3,(H,82,99)(H,85,109)(H,86,104)(H,87,105)(H,88,101)(H,89,106)(H,90,102)(H,91,110)(H,92,103)(H,93,100)(H,94,108)(H,95,107)(H,111,112)/t45-,54+,56-,57-,58+,59-,60+,61+,62+,63+,64-,65+,67-/m1/s1
    MOLECULAR FORMULA
    C79H102N16O17S2
    CROSS REFERENCES
    Loading...
    canSAR822594
    Compound Synopsis
    OVERVIEW
    PROPERTIES
    Molecular weight1610.71
    AlogP-1.17
    HBond donors22
    HBond acceptors33
    Atoms216
    Contains toxicophoreNo
    Contains PAINSNo
    Commercially availableUnknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR822594.