Drug ID:   | NPD7695 |
Drug Name:   | |
Molecular Formula:   | C32H37N3O5S |
Canonical SMILES:   | O[C@H](C(=O)N1CSC([C@H]1C(=NCc1ccccc1C)O)(C)C)[C@@H](N=C(c1cccc(c1C)O)O)Cc1ccccc1 |
Standard InCHI:   | InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 |
Standard InCHIKey:   | CUFQBQOBLVLKRF-RZDMPUFOSA-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 |
---|---|---|
Intermediate Similarity | 0.7633 | NPC233702 |
Intermediate Similarity | 0.75 | NPC16188 |
Intermediate Similarity | 0.7308 | NPC136797 |
Intermediate Similarity | 0.7283 | NPC202198 |
Intermediate Similarity | 0.7278 | NPC471680 |
Intermediate Similarity | 0.7267 | NPC473491 |
Intermediate Similarity | 0.7247 | NPC133470 |
Intermediate Similarity | 0.7247 | NPC289776 |
Intermediate Similarity | 0.7247 | NPC191863 |
Intermediate Similarity | 0.7222 | NPC328649 |
Intermediate Similarity | 0.7213 | NPC158277 |
Intermediate Similarity | 0.7209 | NPC476444 |
Intermediate Similarity | 0.7207 | NPC63931 |
Intermediate Similarity | 0.7202 | NPC476989 |
Intermediate Similarity | 0.7198 | NPC89831 |
Intermediate Similarity | 0.7198 | NPC478008 |
Intermediate Similarity | 0.716 | NPC251439 |
Intermediate Similarity | 0.7158 | NPC137627 |
Intermediate Similarity | 0.7152 | NPC244866 |
Intermediate Similarity | 0.7127 | NPC141957 |
Intermediate Similarity | 0.7102 | NPC476268 |
Intermediate Similarity | 0.7101 | NPC478007 |
Intermediate Similarity | 0.7095 | NPC241794 |
Intermediate Similarity | 0.7086 | NPC262166 |
Intermediate Similarity | 0.7083 | NPC242159 |
Intermediate Similarity | 0.7083 | NPC313694 |
Intermediate Similarity | 0.7066 | NPC79465 |
Intermediate Similarity | 0.7066 | NPC475598 |
Intermediate Similarity | 0.7066 | NPC151706 |
Intermediate Similarity | 0.7066 | NPC474811 |
Intermediate Similarity | 0.7066 | NPC474855 |
Intermediate Similarity | 0.7066 | NPC474787 |
Intermediate Similarity | 0.7066 | NPC90194 |
Intermediate Similarity | 0.7066 | NPC260045 |
Intermediate Similarity | 0.7066 | NPC9687 |
Intermediate Similarity | 0.7066 | NPC293377 |
Intermediate Similarity | 0.7066 | NPC118099 |
Intermediate Similarity | 0.7066 | NPC273907 |
Intermediate Similarity | 0.7066 | NPC76785 |
Intermediate Similarity | 0.7066 | NPC476102 |
Intermediate Similarity | 0.7066 | NPC475318 |
Intermediate Similarity | 0.7066 | NPC49577 |
Intermediate Similarity | 0.7066 | NPC473360 |
Intermediate Similarity | 0.7033 | NPC302597 |
Intermediate Similarity | 0.7027 | NPC17698 |
Intermediate Similarity | 0.7027 | NPC155506 |
Intermediate Similarity | 0.7027 | NPC26108 |
Intermediate Similarity | 0.7027 | NPC165285 |
Intermediate Similarity | 0.7027 | NPC159767 |
Intermediate Similarity | 0.701 | NPC251036 |
Intermediate Similarity | 0.7005 | NPC97526 |
Intermediate Similarity | 0.7005 | NPC119652 |
Remote Similarity | 0.6995 | NPC280022 |
Remote Similarity | 0.6983 | NPC244336 |
Remote Similarity | 0.698 | NPC478005 |
Remote Similarity | 0.6978 | NPC290755 |
Remote Similarity | 0.6978 | NPC471771 |
Remote Similarity | 0.6978 | NPC304074 |
Remote Similarity | 0.6973 | NPC475532 |
Remote Similarity | 0.6957 | NPC40234 |
Remote Similarity | 0.6954 | NPC105717 |
Remote Similarity | 0.6947 | NPC294951 |
Remote Similarity | 0.6935 | NPC279871 |
Remote Similarity | 0.6935 | NPC476227 |
Remote Similarity | 0.6935 | NPC326407 |
Remote Similarity | 0.6935 | NPC471165 |
Remote Similarity | 0.6935 | NPC317725 |
Remote Similarity | 0.6927 | NPC329731 |
Remote Similarity | 0.6927 | NPC326349 |
Remote Similarity | 0.6927 | NPC323336 |
Remote Similarity | 0.6923 | NPC223207 |
Remote Similarity | 0.6923 | NPC109580 |
Remote Similarity | 0.6919 | NPC230611 |
Remote Similarity | 0.6907 | NPC477526 |
Remote Similarity | 0.6902 | NPC315388 |
Remote Similarity | 0.6901 | NPC150712 |
Remote Similarity | 0.6897 | NPC128237 |
Remote Similarity | 0.6897 | NPC83790 |
Remote Similarity | 0.6888 | NPC184933 |
Remote Similarity | 0.6888 | NPC59827 |
Remote Similarity | 0.6886 | NPC257390 |
Remote Similarity | 0.6885 | NPC61004 |
Remote Similarity | 0.6882 | NPC306804 |
Remote Similarity | 0.6881 | NPC246303 |
Remote Similarity | 0.6878 | NPC32064 |
Remote Similarity | 0.6878 | NPC153554 |
Remote Similarity | 0.6875 | NPC276120 |
Remote Similarity | 0.6872 | NPC471448 |
Remote Similarity | 0.6863 | NPC475350 |
Remote Similarity | 0.6863 | NPC145178 |
Remote Similarity | 0.6863 | NPC14877 |
Remote Similarity | 0.6859 | NPC302235 |
Remote Similarity | 0.6856 | NPC473305 |
Remote Similarity | 0.6856 | NPC163961 |
Remote Similarity | 0.6853 | NPC329295 |
Remote Similarity | 0.6848 | NPC107938 |
Remote Similarity | 0.6848 | NPC294516 |
Remote Similarity | 0.6845 | NPC473402 |
Remote Similarity | 0.6845 | NPC164608 |
Remote Similarity | 0.6842 | NPC477637 |
Remote Similarity | 0.6839 | NPC81026 |
Remote Similarity | 0.6839 | NPC94862 |
Remote Similarity | 0.6839 | NPC4910 |
Remote Similarity | 0.6826 | NPC120251 |
Remote Similarity | 0.6825 | NPC269750 |
Remote Similarity | 0.6825 | NPC194671 |
Remote Similarity | 0.6825 | NPC475421 |
Remote Similarity | 0.6818 | NPC254798 |
Remote Similarity | 0.6816 | NPC244509 |
Remote Similarity | 0.6816 | NPC123011 |
Remote Similarity | 0.6816 | NPC256689 |
Remote Similarity | 0.6811 | NPC129486 |
Remote Similarity | 0.6807 | NPC473322 |
Remote Similarity | 0.6806 | NPC471526 |
Remote Similarity | 0.6806 | NPC469973 |
Remote Similarity | 0.6798 | NPC56685 |
Remote Similarity | 0.6798 | NPC261934 |
Remote Similarity | 0.6798 | NPC286551 |
Remote Similarity | 0.6798 | NPC5194 |
Remote Similarity | 0.6791 | NPC248670 |
Remote Similarity | 0.6784 | NPC477527 |
Remote Similarity | 0.6782 | NPC266741 |
Remote Similarity | 0.6774 | NPC475123 |
Remote Similarity | 0.6774 | NPC475204 |
Remote Similarity | 0.6769 | NPC283207 |
Remote Similarity | 0.676 | NPC68967 |
Remote Similarity | 0.6758 | NPC475544 |
Remote Similarity | 0.6758 | NPC469243 |
Remote Similarity | 0.6755 | NPC317362 |
Remote Similarity | 0.6755 | NPC318930 |
Remote Similarity | 0.6755 | NPC473354 |
Remote Similarity | 0.6744 | NPC471201 |
Remote Similarity | 0.6743 | NPC297322 |
Remote Similarity | 0.6738 | NPC328494 |
Remote Similarity | 0.6737 | NPC45037 |
Remote Similarity | 0.6736 | NPC315542 |
Remote Similarity | 0.6736 | NPC138083 |
Remote Similarity | 0.6726 | NPC255447 |
Remote Similarity | 0.672 | NPC50016 |
Remote Similarity | 0.672 | NPC196243 |
Remote Similarity | 0.6719 | NPC167763 |
Remote Similarity | 0.6719 | NPC470903 |
Remote Similarity | 0.6719 | NPC470112 |
Remote Similarity | 0.6717 | NPC471563 |
Remote Similarity | 0.6717 | NPC477638 |
Remote Similarity | 0.6717 | NPC477632 |
Remote Similarity | 0.6707 | NPC477839 |
Remote Similarity | 0.6705 | NPC125852 |
Remote Similarity | 0.6703 | NPC254700 |
Remote Similarity | 0.6703 | NPC287757 |
Remote Similarity | 0.6703 | NPC319320 |
Remote Similarity | 0.6702 | NPC273755 |
Remote Similarity | 0.67 | NPC50548 |
Remote Similarity | 0.6686 | NPC209509 |
Remote Similarity | 0.6684 | NPC471048 |
Remote Similarity | 0.6684 | NPC471050 |
Remote Similarity | 0.6684 | NPC471049 |
Remote Similarity | 0.6667 | NPC295531 |
Remote Similarity | 0.6667 | NPC468984 |
Remote Similarity | 0.6667 | NPC9373 |
Remote Similarity | 0.6667 | NPC473502 |
Remote Similarity | 0.6667 | NPC476321 |
Remote Similarity | 0.6667 | NPC39431 |
Remote Similarity | 0.665 | NPC144314 |
Remote Similarity | 0.6649 | NPC299806 |
Remote Similarity | 0.6629 | NPC132771 |
Remote Similarity | 0.6627 | NPC4974 |
Remote Similarity | 0.6615 | NPC39822 |
Remote Similarity | 0.6607 | NPC469666 |
Remote Similarity | 0.66 | NPC149962 |
Remote Similarity | 0.6599 | NPC29531 |
Remote Similarity | 0.6599 | NPC64140 |
Remote Similarity | 0.6599 | NPC240130 |
Remote Similarity | 0.6599 | NPC61332 |
Remote Similarity | 0.6599 | NPC174122 |
Remote Similarity | 0.6596 | NPC196091 |
Remote Similarity | 0.6592 | NPC324081 |
Remote Similarity | 0.6585 | NPC86966 |
Remote Similarity | 0.6578 | NPC209463 |
Remote Similarity | 0.6568 | NPC300315 |
Remote Similarity | 0.6568 | NPC325651 |
Remote Similarity | 0.6566 | NPC473407 |
Remote Similarity | 0.6566 | NPC473378 |
Remote Similarity | 0.6559 | NPC472923 |
Remote Similarity | 0.6557 | NPC207675 |
Remote Similarity | 0.6557 | NPC212699 |
Remote Similarity | 0.6557 | NPC56635 |
Remote Similarity | 0.6552 | NPC322526 |
Remote Similarity | 0.6548 | NPC124626 |
Remote Similarity | 0.6548 | NPC234069 |
Remote Similarity | 0.6545 | NPC474862 |
Remote Similarity | 0.6543 | NPC134858 |
Remote Similarity | 0.6538 | NPC473580 |
Remote Similarity | 0.6536 | NPC245974 |
Remote Similarity | 0.6536 | NPC283783 |
Remote Similarity | 0.6532 | NPC6913 |
Remote Similarity | 0.6528 | NPC166169 |
Remote Similarity | 0.6528 | NPC475564 |
Remote Similarity | 0.6528 | NPC170302 |
Remote Similarity | 0.6528 | NPC271792 |
Molecular Weight   | 575.25 |
ALogP   | 0.1287 |
MLogP   | 3.99 |
XLogP   | 7.908 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 18 |
TPSA   | 151.25 |
RO5 Violation   | 1 |