Drug ID:   | NPD5792 |
Drug Name:   | |
Molecular Formula:   | C23H41N5O5S |
Canonical SMILES:   | CN[C@@H](C(C)(C)C)C(=O)N=C([C@@H](N=C([C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)O)CC(C)C)O |
Standard InCHI:   | InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-19(31)16(24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,24,34H,10-12H2,1-9H3,(H,25,30)(H,26,29,31)/t14-,15-,16+/m0/s1 |
Standard InCHIKey:   | BWLOJMZLTBBDHA-HRCADAONSA-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 | 0.6737 | NPC84128 |
Remote Similarity | 0.6737 | NPC53858 |
Remote Similarity | 0.6596 | NPC31756 |
Remote Similarity | 0.6526 | NPC476156 |
Remote Similarity | 0.6526 | NPC476243 |
Remote Similarity | 0.6526 | NPC476137 |
Remote Similarity | 0.6526 | NPC476117 |
Remote Similarity | 0.6522 | NPC473819 |
Remote Similarity | 0.65 | NPC473495 |
Remote Similarity | 0.6458 | NPC476302 |
Remote Similarity | 0.6429 | NPC472351 |
Remote Similarity | 0.6413 | NPC256312 |
Remote Similarity | 0.6413 | NPC161774 |
Remote Similarity | 0.6413 | NPC266888 |
Remote Similarity | 0.6381 | NPC117829 |
Remote Similarity | 0.6374 | NPC196007 |
Remote Similarity | 0.6374 | NPC214532 |
Remote Similarity | 0.6374 | NPC76297 |
Remote Similarity | 0.63 | NPC477539 |
Remote Similarity | 0.6289 | NPC23984 |
Remote Similarity | 0.625 | NPC312315 |
Remote Similarity | 0.6237 | NPC209156 |
Remote Similarity | 0.6216 | NPC128303 |
Remote Similarity | 0.617 | NPC327272 |
Remote Similarity | 0.6161 | NPC241394 |
Remote Similarity | 0.6154 | NPC474576 |
Remote Similarity | 0.6146 | NPC191774 |
Remote Similarity | 0.6117 | NPC275715 |
Remote Similarity | 0.6095 | NPC62263 |
Remote Similarity | 0.6095 | NPC471098 |
Remote Similarity | 0.6095 | NPC173763 |
Remote Similarity | 0.6058 | NPC474593 |
Remote Similarity | 0.6058 | NPC475801 |
Remote Similarity | 0.6044 | NPC250953 |
Remote Similarity | 0.6038 | NPC301010 |
Remote Similarity | 0.6 | NPC477538 |
Remote Similarity | 0.6 | NPC235078 |
Remote Similarity | 0.5981 | NPC280066 |
Remote Similarity | 0.596 | NPC470783 |
Remote Similarity | 0.5909 | NPC314510 |
Remote Similarity | 0.59 | NPC184473 |
Remote Similarity | 0.5824 | NPC84182 |
Remote Similarity | 0.5824 | NPC128005 |
Remote Similarity | 0.5806 | NPC126779 |
Remote Similarity | 0.5789 | NPC315897 |
Remote Similarity | 0.5766 | NPC220234 |
Remote Similarity | 0.5766 | NPC475440 |
Remote Similarity | 0.5743 | NPC284456 |
Remote Similarity | 0.5743 | NPC6902 |
Remote Similarity | 0.5727 | NPC134504 |
Remote Similarity | 0.5727 | NPC473597 |
Remote Similarity | 0.5727 | NPC47076 |
Remote Similarity | 0.5714 | NPC262615 |
Remote Similarity | 0.5714 | NPC325597 |
Remote Similarity | 0.5714 | NPC59867 |
Remote Similarity | 0.5714 | NPC174304 |
Remote Similarity | 0.5644 | NPC475542 |
Remote Similarity | 0.5641 | NPC67009 |
Remote Similarity | 0.5641 | NPC296143 |
Remote Similarity | 0.5638 | NPC322274 |
Remote Similarity | 0.5614 | NPC5864 |
Remote Similarity | 0.5614 | NPC124554 |
Remote Similarity | 0.5614 | NPC301148 |
Remote Similarity | 0.5604 | NPC289691 |
Molecular Weight   | 499.28 |
ALogP   | 0.8422 |
MLogP   | 2.78 |
XLogP   | 2.177 |
HDA   | 10 |
HBD   | 3 |
Rotatable Bonds   | 24 |
TPSA   | 173.7 |
RO5 Violation   | 1 |