1141700 logo
canSAR1141700
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCN(C)C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C87H110N18O22S2/c1-7-9-22-59(94-79(118)64(41-106)91-69(111)40-104(32-31-103(5)6)86(125)127-87(8-2)56-37-68-72-52(35-50-20-13-15-23-57(50)92-72)39-105(68)84(123)55(56)43-126-85(87)124)74(113)95-62(34-49-26-28-53(110)29-27-49)77(116)98-65(42-107)80(119)99-66-44-128-129-45-67(82(121)101-70(46(3)108)73(89)112)100-83(122)71(47(4)109)102-75(114)60(25-17-30-88)93-78(117)63(36-51-38-90-58-24-16-14-21-54(51)58)97-76(115)61(96-81(66)120)33-48-18-11-10-12-19-48/h10-16,18-21,23-24,26-29,35,37-38,46-47,59-67,70-71,90,106-110H,7-9,17,22,25,30-34,36,39-45,88H2,1-6H3,(H2,89,112)(H,91,111)(H,93,117)(H,94,118)(H,95,113)(H,96,120)(H,97,115)(H,98,116)(H,99,119)(H,100,122)(H,101,121)(H,102,114)/t46-,47-,59+,60+,61+,62-,63-,64-,65-,66-,67-,70+,71+,87+/m1/s1
    MOLECULAR FORMULA
    C87H110N18O22S2
    CROSS REFERENCES
    1141700 logo

    canSAR1141700

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1822.75
    AlogP -2.11
    HBond donors 21
    HBond acceptors 40
    Atoms 239
    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 canSAR1141700.