Drug ID:   | NPD6916 |
Drug Name:   | |
Molecular Formula:   | C27H42N2O6S |
Canonical SMILES:   | NCc1scc(n1)/C=C(/[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]([C@H](CCC[C@@]2([C@H](C1)O2)C)C)O)C |
Standard InCHI:   | InChI=1S/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1 |
Standard InCHIKey:   | PFJFPBDHCFMQPN-RGJAOAFDSA-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 |
---|---|---|
High Similarity | 0.9474 | NPC21126 |
High Similarity | 0.9408 | NPC212214 |
High Similarity | 0.929 | NPC312887 |
High Similarity | 0.9286 | NPC52587 |
High Similarity | 0.9286 | NPC474538 |
High Similarity | 0.9281 | NPC202591 |
High Similarity | 0.9276 | NPC206724 |
High Similarity | 0.9276 | NPC474515 |
High Similarity | 0.9226 | NPC231110 |
High Similarity | 0.9085 | NPC475737 |
High Similarity | 0.9085 | NPC474094 |
High Similarity | 0.9085 | NPC185665 |
High Similarity | 0.9026 | NPC45576 |
High Similarity | 0.9026 | NPC109498 |
High Similarity | 0.9026 | NPC252616 |
High Similarity | 0.9026 | NPC154873 |
High Similarity | 0.9026 | NPC474090 |
High Similarity | 0.9026 | NPC32583 |
High Similarity | 0.9026 | NPC163147 |
High Similarity | 0.9026 | NPC61667 |
High Similarity | 0.8968 | NPC268063 |
High Similarity | 0.8968 | NPC224609 |
High Similarity | 0.8961 | NPC474067 |
High Similarity | 0.8954 | NPC474068 |
High Similarity | 0.8954 | NPC474064 |
High Similarity | 0.8954 | NPC82436 |
High Similarity | 0.8954 | NPC474103 |
High Similarity | 0.8896 | NPC475683 |
High Similarity | 0.8896 | NPC21449 |
High Similarity | 0.8896 | NPC474079 |
High Similarity | 0.8896 | NPC474080 |
High Similarity | 0.8896 | NPC474102 |
High Similarity | 0.8896 | NPC157194 |
High Similarity | 0.8797 | NPC127775 |
High Similarity | 0.8636 | NPC474069 |
Intermediate Similarity | 0.7935 | NPC474070 |
Intermediate Similarity | 0.7484 | NPC475604 |
Intermediate Similarity | 0.7471 | NPC315252 |
Intermediate Similarity | 0.729 | NPC475568 |
Intermediate Similarity | 0.7212 | NPC469801 |
Remote Similarity | 0.6927 | NPC54983 |
Remote Similarity | 0.6872 | NPC12660 |
Remote Similarity | 0.6824 | NPC190329 |
Remote Similarity | 0.6784 | NPC319751 |
Remote Similarity | 0.6667 | NPC119481 |
Remote Similarity | 0.6648 | NPC186452 |
Remote Similarity | 0.6611 | NPC211555 |
Remote Similarity | 0.6609 | NPC473398 |
Remote Similarity | 0.6522 | NPC97078 |
Remote Similarity | 0.6522 | NPC470146 |
Remote Similarity | 0.6522 | NPC101980 |
Remote Similarity | 0.6503 | NPC475554 |
Remote Similarity | 0.6486 | NPC164006 |
Remote Similarity | 0.6429 | NPC56058 |
Remote Similarity | 0.6429 | NPC522 |
Remote Similarity | 0.6429 | NPC165538 |
Remote Similarity | 0.641 | NPC122427 |
Remote Similarity | 0.6402 | NPC132662 |
Remote Similarity | 0.6327 | NPC329961 |
Remote Similarity | 0.6211 | NPC473704 |
Remote Similarity | 0.6182 | NPC469858 |
Remote Similarity | 0.617 | NPC24990 |
Remote Similarity | 0.6162 | NPC210424 |
Remote Similarity | 0.6158 | NPC134480 |
Remote Similarity | 0.6124 | NPC14877 |
Remote Similarity | 0.6124 | NPC475350 |
Remote Similarity | 0.6124 | NPC145178 |
Remote Similarity | 0.6108 | NPC216720 |
Remote Similarity | 0.6081 | NPC475196 |
Remote Similarity | 0.6067 | NPC475390 |
Remote Similarity | 0.6062 | NPC161242 |
Remote Similarity | 0.6038 | NPC251036 |
Remote Similarity | 0.6011 | NPC14101 |
Remote Similarity | 0.5979 | NPC476080 |
Remote Similarity | 0.5979 | NPC475534 |
Remote Similarity | 0.5969 | NPC476103 |
Remote Similarity | 0.5961 | NPC239660 |
Remote Similarity | 0.5961 | NPC106235 |
Remote Similarity | 0.5918 | NPC263485 |
Remote Similarity | 0.5918 | NPC25316 |
Remote Similarity | 0.5918 | NPC229160 |
Remote Similarity | 0.5867 | NPC475330 |
Remote Similarity | 0.5859 | NPC161143 |
Remote Similarity | 0.5838 | NPC174652 |
Remote Similarity | 0.5812 | NPC473886 |
Remote Similarity | 0.5778 | NPC478252 |
Remote Similarity | 0.5778 | NPC478251 |
Remote Similarity | 0.5749 | NPC313966 |
Remote Similarity | 0.5749 | NPC314254 |
Remote Similarity | 0.5706 | NPC267605 |
Molecular Weight   | 522.28 |
ALogP   | 0.6023 |
MLogP   | 3.44 |
XLogP   | 1.725 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 12 |
TPSA   | 163.51 |
RO5 Violation   | 0 |