Drug ID:   | NPD6682 |
Drug Name:   | |
Molecular Formula:   | C26H40N4O9S |
Canonical SMILES:   | NCCCC[C@@H](C(=N[C@H](CC1(CCCC1)C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)CC(=O)O)O)NS(=O)(=O)C |
Standard InCHI:   | InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1 |
Standard InCHIKey:   | DGTDHMSPXWLPNJ-JBACZVJFSA-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 | 0.844 | NPC326966 |
Intermediate Similarity | 0.8429 | NPC325651 |
Intermediate Similarity | 0.8321 | NPC27581 |
Intermediate Similarity | 0.8169 | NPC478147 |
Intermediate Similarity | 0.8125 | NPC244866 |
Intermediate Similarity | 0.8102 | NPC319950 |
Intermediate Similarity | 0.7987 | NPC91953 |
Intermediate Similarity | 0.7972 | NPC296712 |
Intermediate Similarity | 0.7971 | NPC283760 |
Intermediate Similarity | 0.7919 | NPC197921 |
Intermediate Similarity | 0.7883 | NPC188867 |
Intermediate Similarity | 0.7883 | NPC106551 |
Intermediate Similarity | 0.7883 | NPC281686 |
Intermediate Similarity | 0.7867 | NPC469360 |
Intermediate Similarity | 0.7838 | NPC6570 |
Intermediate Similarity | 0.7801 | NPC142577 |
Intermediate Similarity | 0.7733 | NPC48202 |
Intermediate Similarity | 0.7714 | NPC239697 |
Intermediate Similarity | 0.7681 | NPC317254 |
Intermediate Similarity | 0.7676 | NPC474862 |
Intermediate Similarity | 0.7658 | NPC473580 |
Intermediate Similarity | 0.7655 | NPC476353 |
Intermediate Similarity | 0.7578 | NPC475544 |
Intermediate Similarity | 0.7578 | NPC469243 |
Intermediate Similarity | 0.7568 | NPC45191 |
Intermediate Similarity | 0.7562 | NPC323336 |
Intermediate Similarity | 0.7562 | NPC326349 |
Intermediate Similarity | 0.7518 | NPC142638 |
Intermediate Similarity | 0.7518 | NPC317784 |
Intermediate Similarity | 0.75 | NPC61004 |
Intermediate Similarity | 0.75 | NPC304074 |
Intermediate Similarity | 0.75 | NPC290755 |
Intermediate Similarity | 0.75 | NPC471771 |
Intermediate Similarity | 0.7483 | NPC16031 |
Intermediate Similarity | 0.7483 | NPC161593 |
Intermediate Similarity | 0.7483 | NPC145888 |
Intermediate Similarity | 0.7483 | NPC326079 |
Intermediate Similarity | 0.7483 | NPC6913 |
Intermediate Similarity | 0.7464 | NPC474584 |
Intermediate Similarity | 0.7455 | NPC209463 |
Intermediate Similarity | 0.7439 | NPC63931 |
Intermediate Similarity | 0.7439 | NPC223207 |
Intermediate Similarity | 0.7421 | NPC56685 |
Intermediate Similarity | 0.74 | NPC88667 |
Intermediate Similarity | 0.74 | NPC328070 |
Intermediate Similarity | 0.74 | NPC470392 |
Intermediate Similarity | 0.7386 | NPC322526 |
Intermediate Similarity | 0.7349 | NPC328649 |
Intermediate Similarity | 0.7325 | NPC16188 |
Intermediate Similarity | 0.732 | NPC473055 |
Intermediate Similarity | 0.732 | NPC473052 |
Intermediate Similarity | 0.7267 | NPC153554 |
Intermediate Similarity | 0.7266 | NPC329011 |
Intermediate Similarity | 0.7262 | NPC198254 |
Intermediate Similarity | 0.7262 | NPC274198 |
Intermediate Similarity | 0.7262 | NPC276506 |
Intermediate Similarity | 0.7255 | NPC64205 |
Intermediate Similarity | 0.725 | NPC233702 |
Intermediate Similarity | 0.7246 | NPC258056 |
Intermediate Similarity | 0.7239 | NPC56635 |
Intermediate Similarity | 0.7234 | NPC118202 |
Intermediate Similarity | 0.7212 | NPC241794 |
Intermediate Similarity | 0.7205 | NPC202198 |
Intermediate Similarity | 0.7203 | NPC311737 |
Intermediate Similarity | 0.7203 | NPC38458 |
Intermediate Similarity | 0.7194 | NPC474149 |
Intermediate Similarity | 0.7193 | NPC196243 |
Intermediate Similarity | 0.7183 | NPC197470 |
Intermediate Similarity | 0.7181 | NPC321561 |
Intermediate Similarity | 0.7163 | NPC309808 |
Intermediate Similarity | 0.7161 | NPC471201 |
Intermediate Similarity | 0.716 | NPC475204 |
Intermediate Similarity | 0.716 | NPC475123 |
Intermediate Similarity | 0.716 | NPC46009 |
Intermediate Similarity | 0.7153 | NPC231705 |
Intermediate Similarity | 0.7152 | NPC81026 |
Intermediate Similarity | 0.7133 | NPC82963 |
Intermediate Similarity | 0.7126 | NPC477637 |
Intermediate Similarity | 0.7125 | NPC132771 |
Intermediate Similarity | 0.7124 | NPC267237 |
Intermediate Similarity | 0.7123 | NPC56634 |
Intermediate Similarity | 0.7118 | NPC89831 |
Intermediate Similarity | 0.7117 | NPC244509 |
Intermediate Similarity | 0.7105 | NPC48909 |
Intermediate Similarity | 0.7101 | NPC142297 |
Intermediate Similarity | 0.7101 | NPC129486 |
Intermediate Similarity | 0.7097 | NPC242159 |
Intermediate Similarity | 0.7097 | NPC313694 |
Intermediate Similarity | 0.7089 | NPC266741 |
Intermediate Similarity | 0.7076 | NPC306804 |
Intermediate Similarity | 0.7071 | NPC319579 |
Intermediate Similarity | 0.7047 | NPC47667 |
Intermediate Similarity | 0.7035 | NPC476227 |
Intermediate Similarity | 0.7035 | NPC471165 |
Intermediate Similarity | 0.7034 | NPC314992 |
Intermediate Similarity | 0.703 | NPC212699 |
Intermediate Similarity | 0.703 | NPC207675 |
Intermediate Similarity | 0.7029 | NPC327481 |
Intermediate Similarity | 0.7027 | NPC35996 |
Intermediate Similarity | 0.7025 | NPC66518 |
Intermediate Similarity | 0.7006 | NPC476989 |
Remote Similarity | 0.6994 | NPC262166 |
Remote Similarity | 0.6994 | NPC261934 |
Remote Similarity | 0.6994 | NPC5194 |
Remote Similarity | 0.6988 | NPC244336 |
Remote Similarity | 0.6977 | NPC137627 |
Remote Similarity | 0.6977 | NPC475532 |
Remote Similarity | 0.6975 | NPC473491 |
Remote Similarity | 0.6975 | NPC324081 |
Remote Similarity | 0.6966 | NPC254088 |
Remote Similarity | 0.6962 | NPC168861 |
Remote Similarity | 0.6959 | NPC40234 |
Remote Similarity | 0.6959 | NPC473693 |
Remote Similarity | 0.6959 | NPC471568 |
Remote Similarity | 0.6951 | NPC476742 |
Remote Similarity | 0.6951 | NPC39431 |
Remote Similarity | 0.6944 | NPC240130 |
Remote Similarity | 0.6944 | NPC61332 |
Remote Similarity | 0.6943 | NPC214988 |
Remote Similarity | 0.6936 | NPC26108 |
Remote Similarity | 0.6936 | NPC165285 |
Remote Similarity | 0.6934 | NPC164859 |
Remote Similarity | 0.6934 | NPC178902 |
Remote Similarity | 0.6933 | NPC4974 |
Remote Similarity | 0.6923 | NPC109580 |
Remote Similarity | 0.6914 | NPC194671 |
Remote Similarity | 0.6914 | NPC269750 |
Remote Similarity | 0.691 | NPC299806 |
Remote Similarity | 0.6909 | NPC476268 |
Remote Similarity | 0.6909 | NPC476741 |
Remote Similarity | 0.6901 | NPC163674 |
Remote Similarity | 0.6901 | NPC186617 |
Remote Similarity | 0.6901 | NPC280022 |
Remote Similarity | 0.6901 | NPC315388 |
Remote Similarity | 0.6899 | NPC241086 |
Remote Similarity | 0.6899 | NPC328137 |
Remote Similarity | 0.6899 | NPC318028 |
Remote Similarity | 0.6899 | NPC282087 |
Remote Similarity | 0.6899 | NPC317741 |
Remote Similarity | 0.6899 | NPC318984 |
Remote Similarity | 0.6899 | NPC259800 |
Remote Similarity | 0.6897 | NPC50016 |
Remote Similarity | 0.6897 | NPC2265 |
Remote Similarity | 0.6894 | NPC119569 |
Remote Similarity | 0.6885 | NPC477632 |
Remote Similarity | 0.6885 | NPC477638 |
Remote Similarity | 0.6883 | NPC257390 |
Remote Similarity | 0.6879 | NPC273755 |
Remote Similarity | 0.6879 | NPC248670 |
Remote Similarity | 0.6871 | NPC476743 |
Remote Similarity | 0.6863 | NPC271808 |
Remote Similarity | 0.6851 | NPC477636 |
Remote Similarity | 0.6849 | NPC169328 |
Remote Similarity | 0.6848 | NPC477639 |
Remote Similarity | 0.6842 | NPC473502 |
Remote Similarity | 0.6842 | NPC107938 |
Remote Similarity | 0.6842 | NPC294516 |
Remote Similarity | 0.6839 | NPC155506 |
Remote Similarity | 0.6839 | NPC159767 |
Remote Similarity | 0.6839 | NPC279871 |
Remote Similarity | 0.6839 | NPC17698 |
Remote Similarity | 0.6836 | NPC473404 |
Remote Similarity | 0.6833 | NPC94862 |
Remote Similarity | 0.6832 | NPC473804 |
Remote Similarity | 0.6831 | NPC302715 |
Remote Similarity | 0.6829 | NPC476744 |
Remote Similarity | 0.6824 | NPC190663 |
Remote Similarity | 0.6824 | NPC478014 |
Remote Similarity | 0.6824 | NPC478016 |
Remote Similarity | 0.6824 | NPC478015 |
Remote Similarity | 0.6821 | NPC328494 |
Remote Similarity | 0.6813 | NPC326241 |
Remote Similarity | 0.6813 | NPC13696 |
Remote Similarity | 0.6809 | NPC31274 |
Remote Similarity | 0.6809 | NPC24101 |
Remote Similarity | 0.6809 | NPC96224 |
Remote Similarity | 0.6803 | NPC310467 |
Remote Similarity | 0.6796 | NPC102959 |
Remote Similarity | 0.6792 | NPC197239 |
Remote Similarity | 0.6792 | NPC326860 |
Remote Similarity | 0.6786 | NPC319320 |
Remote Similarity | 0.6786 | NPC287757 |
Remote Similarity | 0.6783 | NPC227553 |
Remote Similarity | 0.6776 | NPC477631 |
Remote Similarity | 0.6776 | NPC477937 |
Remote Similarity | 0.6774 | NPC275538 |
Remote Similarity | 0.6758 | NPC60516 |
Remote Similarity | 0.6757 | NPC268572 |
Remote Similarity | 0.6752 | NPC470441 |
Remote Similarity | 0.6748 | NPC17760 |
Remote Similarity | 0.6744 | NPC141957 |
Remote Similarity | 0.6743 | NPC473354 |
Remote Similarity | 0.6743 | NPC158277 |
Remote Similarity | 0.6742 | NPC476321 |
Remote Similarity | 0.674 | NPC4910 |
Remote Similarity | 0.6739 | NPC328763 |
Remote Similarity | 0.6733 | NPC160493 |
Remote Similarity | 0.6731 | NPC474753 |
Remote Similarity | 0.6726 | NPC93343 |
Remote Similarity | 0.6725 | NPC472923 |
Molecular Weight   | 584.25 |
ALogP   | -4.6777 |
MLogP   | 2.78 |
XLogP   | -0.799 |
HDA   | 12 |
HBD   | 7 |
Rotatable Bonds   | 24 |
TPSA   | 240.58 |
RO5 Violation   | 3 |