464325 logo
canSAR464325
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](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
    InChI
    InChI=1S/C65H89N13O14S/c1-9-36(7)54(63(89)75-50(65(91)92)27-40-30-68-44-19-15-14-18-43(40)44)78-64(90)55(37(8)10-2)77-60(86)49(29-52(80)81)73-56(82)45(24-34(3)4)70-59(85)48(28-41-31-67-33-69-41)72-61(87)51(32-93)76-58(84)46(25-38-16-12-11-13-17-38)71-57(83)47(74-62(88)53(66)35(5)6)26-39-20-22-42(79)23-21-39/h11-23,30-31,33-37,45-51,53-55,68,79,93H,9-10,24-29,32,66H2,1-8H3,(H,67,69)(H,70,85)(H,71,83)(H,72,87)(H,73,82)(H,74,88)(H,75,89)(H,76,84)(H,77,86)(H,78,90)(H,80,81)(H,91,92)/t36-,37-,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-/m0/s1
    MOLECULAR FORMULA
    C65H89N13O14S
    CROSS REFERENCES
    464325 logo

    canSAR464325

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1307.64
    AlogP 1.84
    HBond donors 16
    HBond acceptors 27
    Atoms 182
    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 canSAR464325.