1767938 logo
canSAR1767938
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
    InChI
    InChI=1S/C74H96IN15O15S2/c1-40(2)79-35-46-24-22-45(23-25-46)32-56-70(101)89-62(41(3)92)73(104)86-57(33-47-26-27-61(94)50(75)29-47)71(102)90-63(42(4)93)74(105)87-59(37-91)72(103)88-60(64(78)95)39-107-106-38-51(77)65(96)81-53(21-13-14-28-76)66(97)82-54(30-43-15-7-5-8-16-43)67(98)83-55(31-44-17-9-6-10-18-44)68(99)85-58(69(100)84-56)34-48-36-80-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,79-80,91-94H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H2,78,95)(H,81,96)(H,82,97)(H,83,98)(H,84,100)(H,85,99)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)/t41-,42-,51+,53+,54+,55+,56+,57+,58-,59+,60+,62+,63+/m1/s1
    MOLECULAR FORMULA
    C74H96IN15O15S2
    CROSS REFERENCES
    1767938 logo

    canSAR1767938

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1625.57
    AlogP -0.57
    HBond donors 22
    HBond acceptors 30
    Atoms 203
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1767938.