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canSAR830091
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NAMES
    SMILES
    Cc1c(N)nc([C@H](CC(N)=O)NCC(N)C(N)=O)nc1C(=O)N[C@H](C(=O)NC(C)C(O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNC(=O)c3ccccn3)cs2)cs1)[C@@H](C)O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1
    InChI
    InChI=1S/C63H92N20O22S2/c1-26-40(80-53(83-51(26)66)32(18-38(65)87)75-19-30(64)52(67)93)58(98)82-42(48(33-20-70-25-76-33)103-62-50(46(91)44(89)36(21-84)102-62)104-61-47(92)49(105-63(68)100)45(90)37(22-85)101-61)59(99)77-28(3)43(88)27(2)54(94)81-41(29(4)86)57(97)74-17-11-39-78-35(24-106-39)60-79-34(23-107-60)56(96)73-16-9-13-69-12-7-8-15-72-55(95)31-10-5-6-14-71-31/h5-6,10,14,20,23-25,27-30,32,36-37,41-50,61-62,69,75,84-86,88-92H,7-9,11-13,15-19,21-22,64H2,1-4H3,(H2,65,87)(H2,67,93)(H2,68,100)(H,70,76)(H,72,95)(H,73,96)(H,74,97)(H,77,99)(H,81,94)(H,82,98)(H2,66,80,83)/t27-,28?,29+,30?,32-,36?,37?,41-,42-,43?,44?,45?,46?,47?,48-,49?,50?,61?,62?/m0/s1
    MOLECULAR FORMULA
    C63H92N20O22S2
    CROSS REFERENCES
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    canSAR830091

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1544.61
    AlogP -7.39
    HBond donors 27
    HBond acceptors 42
    Atoms 199
    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 canSAR830091.