Drug ID:   | NPD6919 |
Drug Name:   | |
Molecular Formula:   | C27H43N3O4 |
Canonical SMILES:   | CN[C@@H](C(c1ccccc1)(C)C)C(=N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)C)C)O |
Standard InCHI:   | InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1 |
Standard InCHIKey:   | CNTMOLDWXSVYKD-PSRNMDMQSA-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 | 0.845 | NPC22746 |
Intermediate Similarity | 0.8359 | NPC71684 |
Intermediate Similarity | 0.8254 | NPC239357 |
Intermediate Similarity | 0.8254 | NPC470544 |
Intermediate Similarity | 0.8189 | NPC470545 |
Intermediate Similarity | 0.8125 | NPC470546 |
Intermediate Similarity | 0.8106 | NPC101719 |
Intermediate Similarity | 0.803 | NPC222466 |
Intermediate Similarity | 0.7986 | NPC132636 |
Intermediate Similarity | 0.7883 | NPC246079 |
Intermediate Similarity | 0.7847 | NPC311658 |
Intermediate Similarity | 0.782 | NPC6975 |
Intermediate Similarity | 0.7803 | NPC202521 |
Intermediate Similarity | 0.7795 | NPC474584 |
Intermediate Similarity | 0.7742 | NPC327481 |
Intermediate Similarity | 0.774 | NPC13470 |
Intermediate Similarity | 0.7734 | NPC35850 |
Intermediate Similarity | 0.7734 | NPC276949 |
Intermediate Similarity | 0.7727 | NPC476990 |
Intermediate Similarity | 0.7727 | NPC200964 |
Intermediate Similarity | 0.7724 | NPC135121 |
Intermediate Similarity | 0.7692 | NPC161069 |
Intermediate Similarity | 0.7687 | NPC7817 |
Intermediate Similarity | 0.7687 | NPC475168 |
Intermediate Similarity | 0.7676 | NPC476259 |
Intermediate Similarity | 0.7674 | NPC33742 |
Intermediate Similarity | 0.7664 | NPC111428 |
Intermediate Similarity | 0.7622 | NPC168113 |
Intermediate Similarity | 0.7612 | NPC252878 |
Intermediate Similarity | 0.76 | NPC469903 |
Intermediate Similarity | 0.7597 | NPC189116 |
Intermediate Similarity | 0.7591 | NPC319766 |
Intermediate Similarity | 0.7586 | NPC313867 |
Intermediate Similarity | 0.7586 | NPC477217 |
Intermediate Similarity | 0.7586 | NPC316008 |
Intermediate Similarity | 0.7586 | NPC201244 |
Intermediate Similarity | 0.7586 | NPC5620 |
Intermediate Similarity | 0.7586 | NPC315266 |
Intermediate Similarity | 0.7584 | NPC473341 |
Intermediate Similarity | 0.7569 | NPC468984 |
Intermediate Similarity | 0.7569 | NPC176226 |
Intermediate Similarity | 0.7569 | NPC197682 |
Intermediate Similarity | 0.7556 | NPC46427 |
Intermediate Similarity | 0.7536 | NPC473322 |
Intermediate Similarity | 0.7535 | NPC471265 |
Intermediate Similarity | 0.7535 | NPC471264 |
Intermediate Similarity | 0.7535 | NPC68865 |
Intermediate Similarity | 0.7534 | NPC81026 |
Intermediate Similarity | 0.7534 | NPC314358 |
Intermediate Similarity | 0.7533 | NPC470902 |
Intermediate Similarity | 0.7533 | NPC39431 |
Intermediate Similarity | 0.7518 | NPC477937 |
Intermediate Similarity | 0.7517 | NPC314388 |
Intermediate Similarity | 0.7517 | NPC315283 |
Intermediate Similarity | 0.75 | NPC263493 |
Intermediate Similarity | 0.75 | NPC269398 |
Intermediate Similarity | 0.7483 | NPC473580 |
Intermediate Similarity | 0.7483 | NPC138775 |
Intermediate Similarity | 0.7482 | NPC300315 |
Intermediate Similarity | 0.7466 | NPC266741 |
Intermediate Similarity | 0.7448 | NPC139326 |
Intermediate Similarity | 0.7431 | NPC239762 |
Intermediate Similarity | 0.7431 | NPC163392 |
Intermediate Similarity | 0.7429 | NPC255447 |
Intermediate Similarity | 0.7429 | NPC130309 |
Intermediate Similarity | 0.7413 | NPC127741 |
Intermediate Similarity | 0.741 | NPC469666 |
Intermediate Similarity | 0.7403 | NPC469243 |
Intermediate Similarity | 0.7403 | NPC469902 |
Intermediate Similarity | 0.7397 | NPC476978 |
Intermediate Similarity | 0.7394 | NPC141050 |
Intermediate Similarity | 0.7383 | NPC2501 |
Intermediate Similarity | 0.7383 | NPC129666 |
Intermediate Similarity | 0.7379 | NPC469426 |
Intermediate Similarity | 0.7379 | NPC469427 |
Intermediate Similarity | 0.7364 | NPC319579 |
Intermediate Similarity | 0.7361 | NPC77992 |
Intermediate Similarity | 0.736 | NPC164859 |
Intermediate Similarity | 0.7329 | NPC77905 |
Intermediate Similarity | 0.7324 | NPC287401 |
Intermediate Similarity | 0.7313 | NPC314992 |
Intermediate Similarity | 0.7308 | NPC329011 |
Intermediate Similarity | 0.7293 | NPC14672 |
Intermediate Similarity | 0.7293 | NPC285926 |
Intermediate Similarity | 0.7293 | NPC315276 |
Intermediate Similarity | 0.7293 | NPC2265 |
Intermediate Similarity | 0.729 | NPC475544 |
Intermediate Similarity | 0.729 | NPC114806 |
Intermediate Similarity | 0.7279 | NPC52748 |
Intermediate Similarity | 0.7261 | NPC223207 |
Intermediate Similarity | 0.7248 | NPC145113 |
Intermediate Similarity | 0.7244 | NPC67043 |
Intermediate Similarity | 0.7241 | NPC178662 |
Intermediate Similarity | 0.7241 | NPC470884 |
Intermediate Similarity | 0.7241 | NPC92784 |
Intermediate Similarity | 0.7241 | NPC98424 |
Intermediate Similarity | 0.7241 | NPC476133 |
Intermediate Similarity | 0.7237 | NPC122590 |
Intermediate Similarity | 0.7234 | NPC200589 |
Intermediate Similarity | 0.723 | NPC322878 |
Intermediate Similarity | 0.723 | NPC209509 |
Intermediate Similarity | 0.7226 | NPC24617 |
Intermediate Similarity | 0.7218 | NPC197470 |
Intermediate Similarity | 0.7215 | NPC304074 |
Intermediate Similarity | 0.7215 | NPC471771 |
Intermediate Similarity | 0.7215 | NPC290755 |
Intermediate Similarity | 0.7206 | NPC80150 |
Intermediate Similarity | 0.7206 | NPC190663 |
Intermediate Similarity | 0.7192 | NPC268841 |
Intermediate Similarity | 0.7192 | NPC46098 |
Intermediate Similarity | 0.7192 | NPC307357 |
Intermediate Similarity | 0.7185 | NPC310467 |
Intermediate Similarity | 0.7185 | NPC220698 |
Intermediate Similarity | 0.7179 | NPC469901 |
Intermediate Similarity | 0.7171 | NPC300443 |
Intermediate Similarity | 0.7154 | NPC25565 |
Intermediate Similarity | 0.7153 | NPC248283 |
Intermediate Similarity | 0.7152 | NPC254798 |
Intermediate Similarity | 0.7143 | NPC476989 |
Intermediate Similarity | 0.7133 | NPC325479 |
Intermediate Similarity | 0.7133 | NPC326966 |
Intermediate Similarity | 0.7133 | NPC329761 |
Intermediate Similarity | 0.7133 | NPC225648 |
Intermediate Similarity | 0.7133 | NPC16188 |
Intermediate Similarity | 0.7125 | NPC473000 |
Intermediate Similarity | 0.7125 | NPC469904 |
Intermediate Similarity | 0.7124 | NPC56685 |
Intermediate Similarity | 0.712 | NPC12730 |
Intermediate Similarity | 0.7115 | NPC1390 |
Intermediate Similarity | 0.7115 | NPC469898 |
Intermediate Similarity | 0.7115 | NPC62104 |
Intermediate Similarity | 0.7111 | NPC169328 |
Intermediate Similarity | 0.7107 | NPC61004 |
Intermediate Similarity | 0.7105 | NPC324081 |
Intermediate Similarity | 0.7103 | NPC314835 |
Intermediate Similarity | 0.7101 | NPC160493 |
Intermediate Similarity | 0.7097 | NPC475439 |
Intermediate Similarity | 0.7097 | NPC473501 |
Intermediate Similarity | 0.7086 | NPC471821 |
Intermediate Similarity | 0.7086 | NPC105717 |
Intermediate Similarity | 0.7086 | NPC471820 |
Intermediate Similarity | 0.7081 | NPC274198 |
Intermediate Similarity | 0.7081 | NPC198254 |
Intermediate Similarity | 0.7078 | NPC473002 |
Intermediate Similarity | 0.707 | NPC473003 |
Intermediate Similarity | 0.7059 | NPC237420 |
Intermediate Similarity | 0.7055 | NPC43755 |
Intermediate Similarity | 0.7054 | NPC191215 |
Intermediate Similarity | 0.7054 | NPC274089 |
Intermediate Similarity | 0.7054 | NPC474973 |
Intermediate Similarity | 0.7054 | NPC471447 |
Intermediate Similarity | 0.7054 | NPC130898 |
Intermediate Similarity | 0.7054 | NPC474804 |
Intermediate Similarity | 0.7051 | NPC297145 |
Intermediate Similarity | 0.7051 | NPC197743 |
Intermediate Similarity | 0.705 | NPC35996 |
Intermediate Similarity | 0.7044 | NPC63931 |
Intermediate Similarity | 0.7034 | NPC474473 |
Intermediate Similarity | 0.7025 | NPC68650 |
Intermediate Similarity | 0.7019 | NPC315388 |
Remote Similarity | 0.6992 | NPC273814 |
Remote Similarity | 0.6977 | NPC143516 |
Remote Similarity | 0.6975 | NPC276506 |
Remote Similarity | 0.6975 | NPC46009 |
Remote Similarity | 0.6962 | NPC471527 |
Remote Similarity | 0.6957 | NPC478015 |
Remote Similarity | 0.6957 | NPC478014 |
Remote Similarity | 0.6957 | NPC27833 |
Remote Similarity | 0.6957 | NPC209463 |
Remote Similarity | 0.6957 | NPC478016 |
Remote Similarity | 0.6954 | NPC314114 |
Remote Similarity | 0.6954 | NPC262077 |
Remote Similarity | 0.6953 | NPC202613 |
Remote Similarity | 0.695 | NPC474479 |
Remote Similarity | 0.6948 | NPC233702 |
Remote Similarity | 0.6948 | NPC162104 |
Remote Similarity | 0.6943 | NPC324850 |
Remote Similarity | 0.6943 | NPC326349 |
Remote Similarity | 0.6943 | NPC323336 |
Remote Similarity | 0.6937 | NPC22883 |
Remote Similarity | 0.6937 | NPC210377 |
Remote Similarity | 0.6937 | NPC217804 |
Remote Similarity | 0.6937 | NPC5719 |
Remote Similarity | 0.6929 | NPC175726 |
Remote Similarity | 0.6929 | NPC474082 |
Remote Similarity | 0.6923 | NPC244509 |
Remote Similarity | 0.6923 | NPC45033 |
Remote Similarity | 0.6923 | NPC476268 |
Remote Similarity | 0.6914 | NPC129486 |
Remote Similarity | 0.6909 | NPC469900 |
Remote Similarity | 0.6909 | NPC196243 |
Remote Similarity | 0.6905 | NPC322598 |
Remote Similarity | 0.6903 | NPC261934 |
Remote Similarity | 0.6903 | NPC5194 |
Remote Similarity | 0.6903 | NPC202198 |
Remote Similarity | 0.6903 | NPC286551 |
Remote Similarity | 0.6903 | NPC262166 |
Remote Similarity | 0.6899 | NPC287757 |
Remote Similarity | 0.6899 | NPC319320 |
Remote Similarity | 0.6894 | NPC15068 |
TTD   | DIB013143 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 473.33 |
ALogP   | 2.4209 |
MLogP   | 3.66 |
XLogP   | 5.898 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 24 |
TPSA   | 102.23 |
RO5 Violation   | 2 |