828285 logo
canSAR828285
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)c2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
    InChI
    InChI=1S/C54H72N14O11S2/c1-26(34-24-61-36-14-9-7-12-33(34)36)41(55)50(77)65-40-25-80-81-54(4,5)44(52(79)66-42(27(2)69)45(56)72)68-51(78)43(28(3)70)67-46(73)37(15-10-20-59-53(57)58)62-48(75)39(22-30-23-60-35-13-8-6-11-32(30)35)64-47(74)38(63-49(40)76)21-29-16-18-31(71)19-17-29/h6-9,11-14,16-19,23-24,26-28,37-44,60-61,69-71H,10,15,20-22,25,55H2,1-5H3,(H2,56,72)(H,62,75)(H,63,76)(H,64,74)(H,65,77)(H,66,79)(H,67,73)(H,68,78)(H4,57,58,59)/t26-,27-,28-,37+,38+,39+,40+,41+,42+,43-,44+/m1/s1
    MOLECULAR FORMULA
    C54H72N14O11S2
    CROSS REFERENCES
    828285 logo

    canSAR828285

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1156.49
    AlogP -0.86
    HBond donors 20
    HBond acceptors 25
    Atoms 153
    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 canSAR828285.