836172 logo
canSAR836172
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](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)O)[C@@H](C)CC)[C@@H](C)CC
    InChI
    InChI=1S/C117H189N33O29S/c1-15-63(10)93(145-97(158)72(120)46-60(4)5)111(172)137-79(35-39-92(124)157)115(176)149-43-22-26-87(149)109(170)144-86(56-151)108(169)140-83(52-70-55-127-59-130-70)107(168)146-94(64(11)16-2)112(173)141-82(51-69-54-126-58-129-69)106(167)138-80(47-61(6)7)104(165)139-81(50-68-53-125-57-128-68)105(166)132-73(24-18-20-41-118)98(159)135-78(40-45-180-14)103(164)131-74(25-19-21-42-119)99(160)142-84(48-62(8)9)116(177)150-44-23-27-88(150)110(171)147-95(65(12)17-3)113(174)148-96(66(13)152)114(175)136-77(34-38-91(123)156)101(162)133-75(32-36-89(121)154)100(161)134-76(33-37-90(122)155)102(163)143-85(117(178)179)49-67-28-30-71(153)31-29-67/h28-31,53-55,57-66,72-88,93-96,151-153H,15-27,32-52,56,118-120H2,1-14H3,(H2,121,154)(H2,122,155)(H2,123,156)(H2,124,157)(H,125,128)(H,126,129)(H,127,130)(H,131,164)(H,132,166)(H,133,162)(H,134,161)(H,135,159)(H,136,175)(H,137,172)(H,138,167)(H,139,165)(H,140,169)(H,141,173)(H,142,160)(H,143,163)(H,144,170)(H,145,158)(H,146,168)(H,147,171)(H,148,174)(H,178,179)/t63-,64-,65-,66-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,93-,94-,95-,96-/m0/s1
    MOLECULAR FORMULA
    C117H189N33O29S
    CROSS REFERENCES
    836172 logo

    canSAR836172

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2552.40
    AlogP -6.32
    HBond donors 39
    HBond acceptors 62
    Atoms 369
    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 canSAR836172.