1156401 logo
canSAR1156401
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
    InChI
    InChI=1S/C103H141ClN24O35S4/c1-48(2)34-64(117-101(160)73(45-165)125-97(156)70(40-77(108)132)122-94(153)65(35-51-12-6-5-7-13-51)119-93(152)67(37-53-19-23-56(130)24-20-53)120-100(159)72(44-164)124-85(144)49(3)106)91(150)118-66(36-52-17-21-55(104)22-18-52)92(151)113-60(25-29-79(134)135)86(145)110-43-78(133)111-69(39-76(107)131)96(155)123-71(41-83(142)143)98(157)116-61(26-30-80(136)137)88(147)115-63(28-32-82(140)141)90(149)128-84(50(4)129)102(161)126-74(46-166)99(158)112-59(16-10-11-33-105)87(146)114-62(27-31-81(138)139)89(148)121-68(95(154)127-75(47-167)103(162)163)38-54-42-109-58-15-9-8-14-57(54)58/h5-9,12-15,17-24,42,48-50,59-75,84,109,129-130,164-167H,10-11,16,25-41,43-47,105-106H2,1-4H3,(H2,107,131)(H2,108,132)(H,110,145)(H,111,133)(H,112,158)(H,113,151)(H,114,146)(H,115,147)(H,116,157)(H,117,160)(H,118,150)(H,119,152)(H,120,159)(H,121,148)(H,122,153)(H,123,155)(H,124,144)(H,125,156)(H,126,161)(H,127,154)(H,128,149)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,162,163)/t49-,50+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,84-/m0/s1
    MOLECULAR FORMULA
    C103H141ClN24O35S4
    CROSS REFERENCES
    1156401 logo

    canSAR1156401

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2436.86
    AlogP -7.97
    HBond donors 36
    HBond acceptors 59
    Atoms 308
    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 canSAR1156401.