993949 logo
canSAR993949
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
    InChI
    InChI=1S/C96H132N46O27S/c1-4-55(2)78(124-88(160)58-6-5-18-142(58)91(163)57(97)49-170)89(161)112-17-29-168-30-31-169-48-70(151)111-16-28-130(73(154)43-137-21-9-61(100)123-95(137)166)36-65(146)105-10-22-128(71(152)41-135-19-7-59(98)121-93(135)164)34-63(144)107-12-24-131(74(155)44-138-33-56(3)87(159)127-96(138)167)37-66(147)109-14-26-133(76(157)46-140-53-119-80-83(103)115-51-117-85(80)140)38-67(148)106-11-23-129(72(153)42-136-20-8-60(99)122-94(136)165)35-64(145)108-13-25-132(75(156)45-139-52-118-79-82(102)114-50-116-84(79)139)39-68(149)110-15-27-134(40-69(150)113-32-62(101)143)77(158)47-141-54-120-81-86(141)125-92(104)126-90(81)162/h7-9,19-21,33,50-55,57-58,78,170H,4-6,10-18,22-32,34-49,97H2,1-3H3,(H2,101,143)(H,105,146)(H,106,148)(H,107,144)(H,108,145)(H,109,147)(H,110,149)(H,111,151)(H,112,161)(H,113,150)(H,124,160)(H2,98,121,164)(H2,99,122,165)(H2,100,123,166)(H2,102,114,116)(H2,103,115,117)(H,127,159,167)(H3,104,125,126,162)/t55-,57-,58-,78-/m0/s1
    MOLECULAR FORMULA
    C96H132N46O27S
    CROSS REFERENCES
    993949 logo

    canSAR993949

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2393.01
    AlogP -16.93
    HBond donors 28
    HBond acceptors 73
    Atoms 302
    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 canSAR993949.