990825 logo
canSAR990825
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CCC(=O)Nc2ccc(cc2)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
    InChI
    InChI=1S/C45H58N8O11S/c1-3-25(2)38-43(61)53-39(28-11-13-29(14-12-28)47-36(56)19-20-37(57)48-35(24-65)42(60)52-38)44(62)49-32(6-4-5-21-46)40(58)50-33(22-26-7-15-30(54)16-8-26)41(59)51-34(45(63)64)23-27-9-17-31(55)18-10-27/h7-18,25,32-35,38-39,54-55,65H,3-6,19-24,46H2,1-2H3,(H,47,56)(H,48,57)(H,49,62)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,63,64)/t25-,32+,33+,34+,35-,38+,39+/m1/s1
    MOLECULAR FORMULA
    C45H58N8O11S
    CROSS REFERENCES
    990825 logo

    canSAR990825

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 918.39
    AlogP 1.09
    HBond donors 12
    HBond acceptors 19
    Atoms 123
    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 canSAR990825.