Drug ID:   | NPD2889 |
Drug Name:   | |
Molecular Formula:   | C18H19N3O5S |
Canonical SMILES:   | C/C=C/C1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C([C@@H](c1ccc(cc1)O)N)O |
Standard InCHI:   | InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1 |
Standard InCHIKey:   | WDLWHQDACQUCJR-ZAMMOSSLSA-N |
Max Developmental Stage:   | Approved |
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 | 1.0 | NPC315388 |
High Similarity | 0.9013 | NPC13470 |
Intermediate Similarity | 0.8141 | NPC468984 |
Intermediate Similarity | 0.7727 | NPC153554 |
Intermediate Similarity | 0.7619 | NPC326349 |
Intermediate Similarity | 0.7619 | NPC323336 |
Intermediate Similarity | 0.75 | NPC313694 |
Intermediate Similarity | 0.75 | NPC242159 |
Intermediate Similarity | 0.7485 | NPC266741 |
Intermediate Similarity | 0.7439 | NPC81026 |
Intermediate Similarity | 0.7427 | NPC469243 |
Intermediate Similarity | 0.7407 | NPC476989 |
Intermediate Similarity | 0.7396 | NPC473580 |
Intermediate Similarity | 0.7394 | NPC128237 |
Intermediate Similarity | 0.7394 | NPC83790 |
Intermediate Similarity | 0.7356 | NPC61004 |
Intermediate Similarity | 0.7326 | NPC475544 |
Intermediate Similarity | 0.7299 | NPC223207 |
Intermediate Similarity | 0.7289 | NPC16188 |
Intermediate Similarity | 0.7257 | NPC471771 |
Intermediate Similarity | 0.7257 | NPC290755 |
Intermediate Similarity | 0.7257 | NPC304074 |
Intermediate Similarity | 0.7247 | NPC248670 |
Intermediate Similarity | 0.7235 | NPC39431 |
Intermediate Similarity | 0.7232 | NPC46009 |
Intermediate Similarity | 0.7232 | NPC198254 |
Intermediate Similarity | 0.7232 | NPC274198 |
Intermediate Similarity | 0.72 | NPC63931 |
Intermediate Similarity | 0.7193 | NPC476268 |
Intermediate Similarity | 0.7188 | NPC326966 |
Intermediate Similarity | 0.7176 | NPC56685 |
Intermediate Similarity | 0.717 | NPC325651 |
Intermediate Similarity | 0.716 | NPC473491 |
Intermediate Similarity | 0.7143 | NPC191863 |
Intermediate Similarity | 0.7143 | NPC133470 |
Intermediate Similarity | 0.7143 | NPC289776 |
Intermediate Similarity | 0.7143 | NPC478005 |
Intermediate Similarity | 0.7135 | NPC276506 |
Intermediate Similarity | 0.7135 | NPC475204 |
Intermediate Similarity | 0.7135 | NPC475123 |
Intermediate Similarity | 0.7126 | NPC473804 |
Intermediate Similarity | 0.7118 | NPC233702 |
Intermediate Similarity | 0.7104 | NPC477637 |
Intermediate Similarity | 0.7097 | NPC329731 |
Intermediate Similarity | 0.7095 | NPC89831 |
Intermediate Similarity | 0.7093 | NPC244509 |
Intermediate Similarity | 0.7088 | NPC194671 |
Intermediate Similarity | 0.7088 | NPC269750 |
Intermediate Similarity | 0.7083 | NPC119569 |
Intermediate Similarity | 0.7081 | NPC257390 |
Intermediate Similarity | 0.7079 | NPC129486 |
Intermediate Similarity | 0.7076 | NPC202198 |
Intermediate Similarity | 0.7076 | NPC261934 |
Intermediate Similarity | 0.7076 | NPC5194 |
Intermediate Similarity | 0.7076 | NPC262166 |
Intermediate Similarity | 0.7074 | NPC477526 |
Intermediate Similarity | 0.7072 | NPC196243 |
Intermediate Similarity | 0.7069 | NPC244336 |
Intermediate Similarity | 0.7066 | NPC471680 |
Intermediate Similarity | 0.7059 | NPC324081 |
Intermediate Similarity | 0.7056 | NPC306804 |
Intermediate Similarity | 0.7056 | NPC475532 |
Intermediate Similarity | 0.7056 | NPC273755 |
Intermediate Similarity | 0.7051 | NPC27581 |
Intermediate Similarity | 0.7049 | NPC39822 |
Intermediate Similarity | 0.7039 | NPC40234 |
Intermediate Similarity | 0.703 | NPC238412 |
Intermediate Similarity | 0.7022 | NPC294516 |
Intermediate Similarity | 0.7022 | NPC107938 |
Intermediate Similarity | 0.7017 | NPC165285 |
Intermediate Similarity | 0.7017 | NPC476227 |
Intermediate Similarity | 0.7017 | NPC279871 |
Intermediate Similarity | 0.7017 | NPC158277 |
Intermediate Similarity | 0.701 | NPC478007 |
Intermediate Similarity | 0.7005 | NPC4910 |
Remote Similarity | 0.6989 | NPC241794 |
Remote Similarity | 0.6978 | NPC50016 |
Remote Similarity | 0.6963 | NPC59827 |
Remote Similarity | 0.6963 | NPC184933 |
Remote Similarity | 0.6942 | NPC478008 |
Remote Similarity | 0.6941 | NPC9373 |
Remote Similarity | 0.6928 | NPC48202 |
Remote Similarity | 0.6927 | NPC209463 |
Remote Similarity | 0.6927 | NPC328649 |
Remote Similarity | 0.6923 | NPC471165 |
Remote Similarity | 0.6923 | NPC17698 |
Remote Similarity | 0.6919 | NPC473404 |
Remote Similarity | 0.691 | NPC189116 |
Remote Similarity | 0.6906 | NPC230611 |
Remote Similarity | 0.6902 | NPC45037 |
Remote Similarity | 0.6875 | NPC477632 |
Remote Similarity | 0.6875 | NPC287757 |
Remote Similarity | 0.6875 | NPC319320 |
Remote Similarity | 0.6875 | NPC477638 |
Remote Similarity | 0.6868 | NPC137627 |
Remote Similarity | 0.6863 | NPC118202 |
Remote Similarity | 0.6859 | NPC319950 |
Remote Similarity | 0.6859 | NPC283760 |
Remote Similarity | 0.6856 | NPC477527 |
Remote Similarity | 0.6848 | NPC470441 |
Remote Similarity | 0.6842 | NPC477636 |
Remote Similarity | 0.6839 | NPC311737 |
Remote Similarity | 0.6839 | NPC38458 |
Remote Similarity | 0.6835 | NPC474862 |
Remote Similarity | 0.6831 | NPC473402 |
Remote Similarity | 0.6831 | NPC155506 |
Remote Similarity | 0.6831 | NPC159767 |
Remote Similarity | 0.6831 | NPC26108 |
Remote Similarity | 0.6831 | NPC473354 |
Remote Similarity | 0.6829 | NPC244866 |
Remote Similarity | 0.6796 | NPC280022 |
Remote Similarity | 0.6796 | NPC66490 |
Remote Similarity | 0.6789 | NPC102959 |
Remote Similarity | 0.6774 | NPC82963 |
Remote Similarity | 0.6771 | NPC477631 |
Remote Similarity | 0.6766 | NPC77992 |
Remote Similarity | 0.6766 | NPC14877 |
Remote Similarity | 0.6766 | NPC475350 |
Remote Similarity | 0.6766 | NPC145178 |
Remote Similarity | 0.6763 | NPC20755 |
Remote Similarity | 0.6755 | NPC471049 |
Remote Similarity | 0.6755 | NPC471050 |
Remote Similarity | 0.6755 | NPC294951 |
Remote Similarity | 0.6755 | NPC471048 |
Remote Similarity | 0.6754 | NPC60516 |
Remote Similarity | 0.6754 | NPC61332 |
Remote Similarity | 0.6754 | NPC240130 |
Remote Similarity | 0.6749 | NPC251036 |
Remote Similarity | 0.6748 | NPC478147 |
Remote Similarity | 0.6748 | NPC300315 |
Remote Similarity | 0.6744 | NPC189908 |
Remote Similarity | 0.674 | NPC302597 |
Remote Similarity | 0.674 | NPC141957 |
Remote Similarity | 0.6738 | NPC476321 |
Remote Similarity | 0.6737 | NPC94862 |
Remote Similarity | 0.6722 | NPC472923 |
Remote Similarity | 0.672 | NPC315542 |
Remote Similarity | 0.671 | NPC317254 |
Remote Similarity | 0.6708 | NPC171372 |
Remote Similarity | 0.6703 | NPC186617 |
Remote Similarity | 0.6702 | NPC471526 |
Remote Similarity | 0.67 | NPC246303 |
Remote Similarity | 0.6699 | NPC478141 |
Remote Similarity | 0.6687 | NPC296712 |
Remote Similarity | 0.6686 | NPC197921 |
Remote Similarity | 0.6667 | NPC322878 |
Remote Similarity | 0.6667 | NPC302235 |
Remote Similarity | 0.6667 | NPC477639 |
Remote Similarity | 0.6667 | NPC473693 |
Remote Similarity | 0.6667 | NPC471568 |
Remote Similarity | 0.6667 | NPC473305 |
Remote Similarity | 0.6667 | NPC163961 |
Remote Similarity | 0.6649 | NPC302715 |
Remote Similarity | 0.6649 | NPC328763 |
Remote Similarity | 0.6648 | NPC473502 |
Remote Similarity | 0.6647 | NPC105717 |
Remote Similarity | 0.6647 | NPC91953 |
Remote Similarity | 0.6647 | NPC469360 |
Remote Similarity | 0.6631 | NPC97526 |
Remote Similarity | 0.6631 | NPC119652 |
Remote Similarity | 0.6625 | NPC142577 |
Remote Similarity | 0.6607 | NPC6913 |
Remote Similarity | 0.6607 | NPC6570 |
Remote Similarity | 0.6607 | NPC138365 |
Remote Similarity | 0.6607 | NPC109580 |
Remote Similarity | 0.66 | NPC75498 |
Remote Similarity | 0.66 | NPC143325 |
Remote Similarity | 0.6593 | NPC254700 |
Remote Similarity | 0.659 | NPC311658 |
Remote Similarity | 0.6587 | NPC474473 |
Remote Similarity | 0.6587 | NPC267237 |
Remote Similarity | 0.6585 | NPC469666 |
Remote Similarity | 0.6582 | NPC329295 |
Remote Similarity | 0.6566 | NPC45191 |
Remote Similarity | 0.6562 | NPC56634 |
Remote Similarity | 0.6562 | NPC71684 |
Remote Similarity | 0.6562 | NPC324702 |
Remote Similarity | 0.6561 | NPC281686 |
Remote Similarity | 0.6561 | NPC106551 |
Remote Similarity | 0.6561 | NPC188867 |
Remote Similarity | 0.6548 | NPC29650 |
Remote Similarity | 0.6545 | NPC138083 |
Remote Similarity | 0.6543 | NPC22746 |
Remote Similarity | 0.6541 | NPC328494 |
Remote Similarity | 0.6528 | NPC234069 |
Remote Similarity | 0.6528 | NPC475196 |
Remote Similarity | 0.6524 | NPC218323 |
Remote Similarity | 0.6524 | NPC476353 |
Remote Similarity | 0.6515 | NPC323662 |
Remote Similarity | 0.6514 | NPC254798 |
Remote Similarity | 0.6508 | NPC32064 |
Remote Similarity | 0.6506 | NPC120251 |
Remote Similarity | 0.6503 | NPC474479 |
Remote Similarity | 0.6497 | NPC286551 |
Remote Similarity | 0.6497 | NPC108847 |
Remote Similarity | 0.6495 | NPC174122 |
Remote Similarity | 0.6495 | NPC64140 |
Remote Similarity | 0.6486 | NPC196091 |
Remote Similarity | 0.6477 | NPC475168 |
Remote Similarity | 0.6477 | NPC7817 |
Molecular Weight   | 389.10 |
ALogP   | -1.0135 |
MLogP   | 2.45 |
XLogP   | -1.577 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 10 |
TPSA   | 161.75 |
RO5 Violation   | 0 |