Drug ID:   | NPD4432 |
Drug Name:   | BMS-182657 |
Molecular Formula:   | C21H22N2O4S |
Canonical SMILES:   | OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N=C([C@H](Cc1ccccc1)S)O |
Standard InCHI:   | InChI=1S/C21H22N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h1-9,16,18,28H,10-13H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1 |
Standard InCHIKey:   | TYXFDFMUHPWCDX-WMZOPIPTSA-N |
Max Developmental Stage:   | Discontinued |
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 |
---|---|---|
Intermediate Similarity | 0.7628 | NPC254798 |
Intermediate Similarity | 0.7607 | NPC189116 |
Intermediate Similarity | 0.7394 | NPC470545 |
Intermediate Similarity | 0.7386 | NPC287358 |
Intermediate Similarity | 0.7362 | NPC104345 |
Intermediate Similarity | 0.7343 | NPC470546 |
Intermediate Similarity | 0.7324 | NPC470544 |
Intermediate Similarity | 0.7244 | NPC468984 |
Intermediate Similarity | 0.7244 | NPC470301 |
Intermediate Similarity | 0.7233 | NPC105717 |
Intermediate Similarity | 0.72 | NPC473322 |
Intermediate Similarity | 0.7192 | NPC71684 |
Intermediate Similarity | 0.7188 | NPC13470 |
Intermediate Similarity | 0.7176 | NPC355 |
Intermediate Similarity | 0.7169 | NPC68650 |
Intermediate Similarity | 0.7161 | NPC132636 |
Intermediate Similarity | 0.7161 | NPC122553 |
Intermediate Similarity | 0.7126 | NPC289776 |
Intermediate Similarity | 0.7126 | NPC191863 |
Intermediate Similarity | 0.7126 | NPC133470 |
Intermediate Similarity | 0.7113 | NPC35850 |
Intermediate Similarity | 0.7113 | NPC276949 |
Intermediate Similarity | 0.7093 | NPC469938 |
Intermediate Similarity | 0.7086 | NPC111428 |
Intermediate Similarity | 0.7063 | NPC33742 |
Intermediate Similarity | 0.7055 | NPC286551 |
Intermediate Similarity | 0.7025 | NPC161069 |
Intermediate Similarity | 0.7 | NPC101719 |
Remote Similarity | 0.6993 | NPC255447 |
Remote Similarity | 0.6986 | NPC220698 |
Remote Similarity | 0.697 | NPC469903 |
Remote Similarity | 0.6966 | NPC285926 |
Remote Similarity | 0.6966 | NPC14672 |
Remote Similarity | 0.6966 | NPC315276 |
Remote Similarity | 0.6941 | NPC471130 |
Remote Similarity | 0.6937 | NPC209509 |
Remote Similarity | 0.6933 | NPC222466 |
Remote Similarity | 0.6928 | NPC300315 |
Remote Similarity | 0.6923 | NPC88970 |
Remote Similarity | 0.6914 | NPC478039 |
Remote Similarity | 0.6905 | NPC154478 |
Remote Similarity | 0.6901 | NPC319579 |
Remote Similarity | 0.6892 | NPC200964 |
Remote Similarity | 0.6886 | NPC84317 |
Remote Similarity | 0.6879 | NPC127741 |
Remote Similarity | 0.6872 | NPC307396 |
Remote Similarity | 0.6868 | NPC276430 |
Remote Similarity | 0.6864 | NPC474058 |
Remote Similarity | 0.6855 | NPC315051 |
Remote Similarity | 0.6852 | NPC138775 |
Remote Similarity | 0.6849 | NPC239357 |
Remote Similarity | 0.6836 | NPC91179 |
Remote Similarity | 0.6833 | NPC94752 |
Remote Similarity | 0.6832 | NPC322878 |
Remote Similarity | 0.6824 | NPC476231 |
Remote Similarity | 0.6818 | NPC15573 |
Remote Similarity | 0.6818 | NPC217372 |
Remote Similarity | 0.6818 | NPC183662 |
Remote Similarity | 0.6818 | NPC200589 |
Remote Similarity | 0.6818 | NPC14849 |
Remote Similarity | 0.6813 | NPC43477 |
Remote Similarity | 0.6805 | NPC469902 |
Remote Similarity | 0.6802 | NPC472115 |
Remote Similarity | 0.6802 | NPC472114 |
Remote Similarity | 0.68 | NPC328611 |
Remote Similarity | 0.6797 | NPC476950 |
Remote Similarity | 0.6784 | NPC328270 |
Remote Similarity | 0.678 | NPC182057 |
Remote Similarity | 0.678 | NPC219336 |
Remote Similarity | 0.678 | NPC147298 |
Remote Similarity | 0.678 | NPC131450 |
Remote Similarity | 0.6776 | NPC117244 |
Remote Similarity | 0.6776 | NPC473763 |
Remote Similarity | 0.6772 | NPC325599 |
Remote Similarity | 0.6755 | NPC6975 |
Remote Similarity | 0.6752 | NPC316104 |
Remote Similarity | 0.6752 | NPC162417 |
Remote Similarity | 0.675 | NPC269398 |
Remote Similarity | 0.675 | NPC263493 |
Remote Similarity | 0.6732 | NPC322433 |
Remote Similarity | 0.6732 | NPC477937 |
Remote Similarity | 0.6725 | NPC471053 |
Remote Similarity | 0.6725 | NPC471051 |
Remote Similarity | 0.6725 | NPC471052 |
Remote Similarity | 0.6722 | NPC228835 |
Remote Similarity | 0.6711 | NPC22746 |
Remote Similarity | 0.671 | NPC314431 |
Remote Similarity | 0.6709 | NPC300299 |
Remote Similarity | 0.6708 | NPC139326 |
Remote Similarity | 0.6705 | NPC248862 |
Remote Similarity | 0.6687 | NPC163392 |
Remote Similarity | 0.6687 | NPC239762 |
Remote Similarity | 0.6687 | NPC262077 |
Remote Similarity | 0.6684 | NPC471199 |
Remote Similarity | 0.6667 | NPC143533 |
Remote Similarity | 0.6667 | NPC471132 |
Remote Similarity | 0.6667 | NPC27904 |
Remote Similarity | 0.6667 | NPC68865 |
Remote Similarity | 0.6648 | NPC39822 |
Remote Similarity | 0.6648 | NPC478077 |
Remote Similarity | 0.6648 | NPC11149 |
Remote Similarity | 0.6647 | NPC122590 |
Remote Similarity | 0.6646 | NPC184437 |
Remote Similarity | 0.6645 | NPC175726 |
Remote Similarity | 0.6645 | NPC474082 |
Remote Similarity | 0.6627 | NPC237649 |
Remote Similarity | 0.6627 | NPC300596 |
Remote Similarity | 0.6626 | NPC5620 |
Remote Similarity | 0.6626 | NPC471680 |
Remote Similarity | 0.6626 | NPC478040 |
Remote Similarity | 0.6625 | NPC98424 |
Remote Similarity | 0.6625 | NPC476133 |
Remote Similarity | 0.6625 | NPC89489 |
Remote Similarity | 0.6625 | NPC92784 |
Remote Similarity | 0.6625 | NPC470884 |
Remote Similarity | 0.6625 | NPC178662 |
Remote Similarity | 0.6623 | NPC202521 |
Remote Similarity | 0.6614 | NPC106118 |
Remote Similarity | 0.6612 | NPC17059 |
Remote Similarity | 0.6611 | NPC113626 |
Remote Similarity | 0.661 | NPC13367 |
Remote Similarity | 0.6609 | NPC278887 |
Remote Similarity | 0.6605 | NPC471574 |
Remote Similarity | 0.6605 | NPC197682 |
Remote Similarity | 0.6603 | NPC187231 |
Remote Similarity | 0.6601 | NPC317758 |
Remote Similarity | 0.6592 | NPC283219 |
Remote Similarity | 0.6592 | NPC11126 |
Remote Similarity | 0.6585 | NPC314186 |
Remote Similarity | 0.6584 | NPC478141 |
Remote Similarity | 0.6584 | NPC476259 |
Remote Similarity | 0.6581 | NPC319766 |
Remote Similarity | 0.6578 | NPC57994 |
Remote Similarity | 0.6578 | NPC289299 |
Remote Similarity | 0.6575 | NPC474584 |
Remote Similarity | 0.6571 | NPC315388 |
Remote Similarity | 0.6571 | NPC469904 |
Remote Similarity | 0.657 | NPC143457 |
Remote Similarity | 0.6564 | NPC476978 |
Remote Similarity | 0.6564 | NPC478158 |
Remote Similarity | 0.6562 | NPC295548 |
Remote Similarity | 0.6562 | NPC471265 |
Remote Similarity | 0.6562 | NPC471264 |
Remote Similarity | 0.6561 | NPC130309 |
Remote Similarity | 0.6558 | NPC474926 |
Remote Similarity | 0.6557 | NPC282092 |
Remote Similarity | 0.6556 | NPC469896 |
Remote Similarity | 0.6556 | NPC476990 |
Remote Similarity | 0.6554 | NPC285622 |
Remote Similarity | 0.6554 | NPC477976 |
Remote Similarity | 0.655 | NPC153694 |
Remote Similarity | 0.655 | NPC211525 |
Remote Similarity | 0.6549 | NPC476198 |
Remote Similarity | 0.6549 | NPC473418 |
Remote Similarity | 0.6548 | NPC66936 |
Remote Similarity | 0.6547 | NPC12730 |
Remote Similarity | 0.6543 | NPC472540 |
Remote Similarity | 0.6543 | NPC472539 |
Remote Similarity | 0.6543 | NPC207554 |
Remote Similarity | 0.6543 | NPC470787 |
Remote Similarity | 0.6543 | NPC168113 |
Remote Similarity | 0.6541 | NPC471196 |
Remote Similarity | 0.6541 | NPC248283 |
Remote Similarity | 0.6541 | NPC471195 |
Remote Similarity | 0.6529 | NPC473297 |
Remote Similarity | 0.6528 | NPC473376 |
Remote Similarity | 0.6525 | NPC164859 |
Remote Similarity | 0.6522 | NPC472323 |
Remote Similarity | 0.6517 | NPC326407 |
Remote Similarity | 0.6517 | NPC317725 |
Remote Similarity | 0.6517 | NPC318930 |
Remote Similarity | 0.6517 | NPC317362 |
Remote Similarity | 0.6516 | NPC136453 |
Remote Similarity | 0.6514 | NPC182131 |
Remote Similarity | 0.6512 | NPC243673 |
Remote Similarity | 0.6512 | NPC97380 |
Remote Similarity | 0.6512 | NPC148468 |
Remote Similarity | 0.6512 | NPC63210 |
Remote Similarity | 0.6512 | NPC473003 |
Remote Similarity | 0.6512 | NPC263709 |
Remote Similarity | 0.6512 | NPC310403 |
Remote Similarity | 0.6512 | NPC471122 |
Remote Similarity | 0.6509 | NPC473002 |
Remote Similarity | 0.6508 | NPC472542 |
Remote Similarity | 0.6508 | NPC472541 |
Remote Similarity | 0.6507 | NPC329011 |
Remote Similarity | 0.6506 | NPC324445 |
Remote Similarity | 0.6503 | NPC176226 |
Remote Similarity | 0.6503 | NPC316202 |
Remote Similarity | 0.65 | NPC475094 |
Remote Similarity | 0.65 | NPC126709 |
Remote Similarity | 0.65 | NPC248041 |
Remote Similarity | 0.65 | NPC248462 |
Remote Similarity | 0.6495 | NPC477173 |
Remote Similarity | 0.6495 | NPC225400 |
Remote Similarity | 0.6494 | NPC138293 |
Remote Similarity | 0.6494 | NPC113056 |
Remote Similarity | 0.6489 | NPC294693 |
Remote Similarity | 0.6486 | NPC213629 |
Remote Similarity | 0.6485 | NPC136002 |
TTD   | DIB005355 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 398.13 |
ALogP   | -1.1244 |
MLogP   | 3 |
XLogP   | 5.129 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 9 |
TPSA   | 129 |
RO5 Violation   | 1 |