Drug ID:   | NPD6120 |
Drug Name:   | |
Molecular Formula:   | C24H41N9O8S2 |
Canonical SMILES:   | CC(=O)CN[C@H]1CSSC(C)(C)[C@@H](N=C(O)[C@@H](N=C(CN=C([C@@H](N(C1=O)C)CCCNC(=N)N)O)O)CC(=O)O)C(=N)O |
Standard InCHI:   | InChI=1S/C24H41N9O8S2/c1-12(34)9-29-14-11-42-43-24(2,3)18(19(25)38)32-20(39)13(8-17(36)37)31-16(35)10-30-21(40)15(33(4)22(14)41)6-5-7-28-23(26)27/h13-15,18,29H,5-11H2,1-4H3,(H2,25,38)(H,30,40)(H,31,35)(H,32,39)(H,36,37)(H4,26,27,28)/t13-,14-,15-,18-/m0/s1 |
Standard InCHIKey:   | ADQVGEYLOUWALW-XSWJXKHESA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.6869 | NPC53858 |
Remote Similarity | 0.6869 | NPC84128 |
Remote Similarity | 0.6702 | NPC328457 |
Remote Similarity | 0.6667 | NPC117829 |
Remote Similarity | 0.6571 | NPC275715 |
Remote Similarity | 0.6486 | NPC475440 |
Remote Similarity | 0.6449 | NPC474576 |
Remote Similarity | 0.6389 | NPC62263 |
Remote Similarity | 0.6389 | NPC471098 |
Remote Similarity | 0.6389 | NPC173763 |
Remote Similarity | 0.6355 | NPC475801 |
Remote Similarity | 0.6355 | NPC474593 |
Remote Similarity | 0.6348 | NPC128303 |
Remote Similarity | 0.6316 | NPC133183 |
Remote Similarity | 0.6306 | NPC473597 |
Remote Similarity | 0.63 | NPC191774 |
Remote Similarity | 0.6293 | NPC241394 |
Remote Similarity | 0.6281 | NPC259586 |
Remote Similarity | 0.6238 | NPC31756 |
Remote Similarity | 0.623 | NPC470621 |
Remote Similarity | 0.623 | NPC222481 |
Remote Similarity | 0.6176 | NPC476243 |
Remote Similarity | 0.6176 | NPC476156 |
Remote Similarity | 0.6176 | NPC476117 |
Remote Similarity | 0.6176 | NPC476137 |
Remote Similarity | 0.6168 | NPC473495 |
Remote Similarity | 0.6162 | NPC327272 |
Remote Similarity | 0.6154 | NPC235078 |
Remote Similarity | 0.6146 | NPC126779 |
Remote Similarity | 0.6117 | NPC476302 |
Remote Similarity | 0.608 | NPC469899 |
Remote Similarity | 0.6036 | NPC301010 |
Remote Similarity | 0.6017 | NPC475637 |
Remote Similarity | 0.6 | NPC13175 |
Remote Similarity | 0.6 | NPC475791 |
Remote Similarity | 0.6 | NPC477538 |
Remote Similarity | 0.5982 | NPC280066 |
Remote Similarity | 0.5979 | NPC322274 |
Remote Similarity | 0.596 | NPC315897 |
Remote Similarity | 0.5957 | NPC103130 |
Remote Similarity | 0.5957 | NPC226453 |
Remote Similarity | 0.5952 | NPC477237 |
Remote Similarity | 0.5943 | NPC472351 |
Remote Similarity | 0.5913 | NPC475758 |
Remote Similarity | 0.59 | NPC320221 |
Remote Similarity | 0.5897 | NPC471097 |
Remote Similarity | 0.5897 | NPC475149 |
Remote Similarity | 0.5876 | NPC250953 |
Remote Similarity | 0.5876 | NPC306696 |
Remote Similarity | 0.5859 | NPC76297 |
Remote Similarity | 0.5859 | NPC214532 |
Remote Similarity | 0.5859 | NPC477238 |
Remote Similarity | 0.5859 | NPC196007 |
Remote Similarity | 0.584 | NPC288109 |
Remote Similarity | 0.5833 | NPC477539 |
Remote Similarity | 0.5833 | NPC327985 |
Remote Similarity | 0.581 | NPC470783 |
Remote Similarity | 0.581 | NPC314466 |
Remote Similarity | 0.581 | NPC23984 |
Remote Similarity | 0.581 | NPC475542 |
Remote Similarity | 0.5755 | NPC184473 |
Remote Similarity | 0.5745 | NPC322206 |
Remote Similarity | 0.5743 | NPC161774 |
Remote Similarity | 0.5743 | NPC209156 |
Remote Similarity | 0.5743 | NPC266888 |
Remote Similarity | 0.5743 | NPC256312 |
Remote Similarity | 0.5729 | NPC262615 |
Remote Similarity | 0.5729 | NPC278881 |
Remote Similarity | 0.5728 | NPC59867 |
Remote Similarity | 0.5714 | NPC473819 |
Remote Similarity | 0.567 | NPC287693 |
Remote Similarity | 0.5667 | NPC323720 |
Remote Similarity | 0.5641 | NPC475188 |
Remote Similarity | 0.5641 | NPC220234 |
Remote Similarity | 0.5607 | NPC246005 |
Remote Similarity | 0.5603 | NPC47076 |
Remote Similarity | 0.5603 | NPC134504 |
Molecular Weight   | 647.25 |
ALogP   | -2.0172 |
MLogP   | 2.01 |
XLogP   | -1.067 |
HDA   | 17 |
HBD   | 10 |
Rotatable Bonds   | 21 |
TPSA   | 341.06 |
RO5 Violation   | 3 |