Drug ID:   | NPD7417 |
Drug Name:   | JTK-652 |
Molecular Formula:   | C30H29NO4 |
Canonical SMILES:   | OC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)ccc(c3)OCc1ccccc1 |
Standard InCHI:   | InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33) |
Standard InCHIKey:   | ZGTZSYZCOFTVJF-UHFFFAOYSA-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 | 0.7951 | NPC129897 |
Intermediate Similarity | 0.7796 | NPC318068 |
Intermediate Similarity | 0.7764 | NPC476995 |
Intermediate Similarity | 0.7702 | NPC476999 |
Intermediate Similarity | 0.7692 | NPC476997 |
Intermediate Similarity | 0.766 | NPC476996 |
Intermediate Similarity | 0.766 | NPC476998 |
Intermediate Similarity | 0.7639 | NPC473449 |
Intermediate Similarity | 0.7633 | NPC67401 |
Intermediate Similarity | 0.7619 | NPC174760 |
Intermediate Similarity | 0.7619 | NPC227824 |
Intermediate Similarity | 0.7617 | NPC476994 |
Intermediate Similarity | 0.7564 | NPC97746 |
Intermediate Similarity | 0.7545 | NPC164374 |
Intermediate Similarity | 0.7545 | NPC137929 |
Intermediate Similarity | 0.7543 | NPC54066 |
Intermediate Similarity | 0.7543 | NPC469439 |
Intermediate Similarity | 0.751 | NPC315634 |
Intermediate Similarity | 0.751 | NPC100734 |
Intermediate Similarity | 0.751 | NPC88923 |
Intermediate Similarity | 0.75 | NPC87413 |
Intermediate Similarity | 0.75 | NPC146418 |
Intermediate Similarity | 0.749 | NPC183537 |
Intermediate Similarity | 0.749 | NPC191489 |
Intermediate Similarity | 0.749 | NPC473105 |
Intermediate Similarity | 0.749 | NPC329631 |
Intermediate Similarity | 0.7489 | NPC169402 |
Intermediate Similarity | 0.7467 | NPC264176 |
Intermediate Similarity | 0.7459 | NPC15406 |
Intermediate Similarity | 0.745 | NPC284685 |
Intermediate Similarity | 0.7448 | NPC474192 |
Intermediate Similarity | 0.7448 | NPC475720 |
Intermediate Similarity | 0.744 | NPC472589 |
Intermediate Similarity | 0.7436 | NPC280799 |
Intermediate Similarity | 0.7429 | NPC208522 |
Intermediate Similarity | 0.7427 | NPC473187 |
Intermediate Similarity | 0.7425 | NPC298436 |
Intermediate Similarity | 0.7419 | NPC77878 |
Intermediate Similarity | 0.7415 | NPC21638 |
Intermediate Similarity | 0.7403 | NPC116238 |
Intermediate Similarity | 0.7401 | NPC193238 |
Intermediate Similarity | 0.74 | NPC478080 |
Intermediate Similarity | 0.7397 | NPC6786 |
Intermediate Similarity | 0.7395 | NPC274640 |
Intermediate Similarity | 0.7393 | NPC472099 |
Intermediate Similarity | 0.7393 | NPC150239 |
Intermediate Similarity | 0.7391 | NPC472098 |
Intermediate Similarity | 0.7388 | NPC291609 |
Intermediate Similarity | 0.7386 | NPC90875 |
Intermediate Similarity | 0.7386 | NPC39370 |
Intermediate Similarity | 0.7382 | NPC473041 |
Intermediate Similarity | 0.738 | NPC470020 |
Intermediate Similarity | 0.7377 | NPC210296 |
Intermediate Similarity | 0.7377 | NPC119134 |
Intermediate Similarity | 0.7375 | NPC233334 |
Intermediate Similarity | 0.7375 | NPC473186 |
Intermediate Similarity | 0.7371 | NPC148183 |
Intermediate Similarity | 0.7371 | NPC3207 |
Intermediate Similarity | 0.7371 | NPC152768 |
Intermediate Similarity | 0.7368 | NPC470931 |
Intermediate Similarity | 0.7362 | NPC198503 |
Intermediate Similarity | 0.736 | NPC472588 |
Intermediate Similarity | 0.736 | NPC329982 |
Intermediate Similarity | 0.7358 | NPC124313 |
Intermediate Similarity | 0.7358 | NPC78609 |
Intermediate Similarity | 0.7357 | NPC472286 |
Intermediate Similarity | 0.7357 | NPC472287 |
Intermediate Similarity | 0.7347 | NPC124300 |
Intermediate Similarity | 0.7347 | NPC207283 |
Intermediate Similarity | 0.7347 | NPC84164 |
Intermediate Similarity | 0.7344 | NPC255800 |
Intermediate Similarity | 0.7344 | NPC96584 |
Intermediate Similarity | 0.7336 | NPC477590 |
Intermediate Similarity | 0.7336 | NPC477586 |
Intermediate Similarity | 0.7336 | NPC477585 |
Intermediate Similarity | 0.7336 | NPC477588 |
Intermediate Similarity | 0.7333 | NPC132385 |
Intermediate Similarity | 0.7325 | NPC4687 |
Intermediate Similarity | 0.7308 | NPC247803 |
Intermediate Similarity | 0.7308 | NPC473822 |
Intermediate Similarity | 0.7306 | NPC475844 |
Intermediate Similarity | 0.7306 | NPC477066 |
Intermediate Similarity | 0.7293 | NPC39679 |
Intermediate Similarity | 0.7283 | NPC89549 |
Intermediate Similarity | 0.7281 | NPC472111 |
Intermediate Similarity | 0.728 | NPC473185 |
Intermediate Similarity | 0.7276 | NPC478081 |
Intermediate Similarity | 0.7276 | NPC473540 |
Intermediate Similarity | 0.7265 | NPC475816 |
Intermediate Similarity | 0.7261 | NPC474688 |
Intermediate Similarity | 0.7261 | NPC201508 |
Intermediate Similarity | 0.7258 | NPC310618 |
Intermediate Similarity | 0.7257 | NPC144452 |
Intermediate Similarity | 0.7254 | NPC477587 |
Intermediate Similarity | 0.7254 | NPC477589 |
Intermediate Similarity | 0.7249 | NPC53344 |
Intermediate Similarity | 0.7247 | NPC188400 |
Intermediate Similarity | 0.7246 | NPC128115 |
Intermediate Similarity | 0.7244 | NPC280714 |
Intermediate Similarity | 0.7241 | NPC471303 |
Intermediate Similarity | 0.7238 | NPC470018 |
Intermediate Similarity | 0.7236 | NPC99891 |
Intermediate Similarity | 0.7236 | NPC49672 |
Intermediate Similarity | 0.7234 | NPC96321 |
Intermediate Similarity | 0.7234 | NPC184408 |
Intermediate Similarity | 0.7233 | NPC478083 |
Intermediate Similarity | 0.7231 | NPC49547 |
Intermediate Similarity | 0.7229 | NPC269367 |
Intermediate Similarity | 0.7229 | NPC17437 |
Intermediate Similarity | 0.7227 | NPC230683 |
Intermediate Similarity | 0.7222 | NPC330009 |
Intermediate Similarity | 0.722 | NPC24019 |
Intermediate Similarity | 0.7218 | NPC81939 |
Intermediate Similarity | 0.7215 | NPC194040 |
Intermediate Similarity | 0.7213 | NPC108342 |
Intermediate Similarity | 0.7209 | NPC470042 |
Intermediate Similarity | 0.7208 | NPC140296 |
Intermediate Similarity | 0.7208 | NPC74575 |
Intermediate Similarity | 0.7207 | NPC141915 |
Intermediate Similarity | 0.7207 | NPC114335 |
Intermediate Similarity | 0.7207 | NPC280964 |
Intermediate Similarity | 0.7206 | NPC477067 |
Intermediate Similarity | 0.7206 | NPC478082 |
Intermediate Similarity | 0.72 | NPC472284 |
Intermediate Similarity | 0.72 | NPC102008 |
Intermediate Similarity | 0.72 | NPC270515 |
Intermediate Similarity | 0.7193 | NPC469440 |
Intermediate Similarity | 0.7193 | NPC317572 |
Intermediate Similarity | 0.7192 | NPC101312 |
Intermediate Similarity | 0.7189 | NPC475666 |
Intermediate Similarity | 0.7186 | NPC469589 |
Intermediate Similarity | 0.7184 | NPC189903 |
Intermediate Similarity | 0.7184 | NPC182907 |
Intermediate Similarity | 0.7178 | NPC194740 |
Intermediate Similarity | 0.7176 | NPC216369 |
Intermediate Similarity | 0.7175 | NPC279401 |
Intermediate Similarity | 0.7175 | NPC79293 |
Intermediate Similarity | 0.7174 | NPC321428 |
Intermediate Similarity | 0.7174 | NPC198160 |
Intermediate Similarity | 0.7174 | NPC249583 |
Intermediate Similarity | 0.7173 | NPC477533 |
Intermediate Similarity | 0.7171 | NPC165964 |
Intermediate Similarity | 0.7167 | NPC308137 |
Intermediate Similarity | 0.7167 | NPC310211 |
Intermediate Similarity | 0.7162 | NPC469390 |
Intermediate Similarity | 0.716 | NPC161801 |
Intermediate Similarity | 0.7155 | NPC51388 |
Intermediate Similarity | 0.7155 | NPC314633 |
Intermediate Similarity | 0.7143 | NPC302807 |
Intermediate Similarity | 0.7137 | NPC11017 |
Intermediate Similarity | 0.7137 | NPC478074 |
Intermediate Similarity | 0.7131 | NPC74360 |
Intermediate Similarity | 0.713 | NPC300156 |
Intermediate Similarity | 0.7126 | NPC475301 |
Intermediate Similarity | 0.7126 | NPC326930 |
Intermediate Similarity | 0.7126 | NPC472435 |
Intermediate Similarity | 0.7125 | NPC179287 |
Intermediate Similarity | 0.7123 | NPC62069 |
Intermediate Similarity | 0.7121 | NPC282346 |
Intermediate Similarity | 0.712 | NPC58209 |
Intermediate Similarity | 0.7119 | NPC475303 |
Intermediate Similarity | 0.7119 | NPC475596 |
Intermediate Similarity | 0.7119 | NPC475253 |
Intermediate Similarity | 0.7119 | NPC217176 |
Intermediate Similarity | 0.7119 | NPC474701 |
Intermediate Similarity | 0.7113 | NPC122463 |
Intermediate Similarity | 0.7108 | NPC160100 |
Intermediate Similarity | 0.7106 | NPC16066 |
Intermediate Similarity | 0.7103 | NPC203373 |
Intermediate Similarity | 0.7101 | NPC225279 |
Intermediate Similarity | 0.7101 | NPC132642 |
Intermediate Similarity | 0.7098 | NPC13603 |
Intermediate Similarity | 0.7095 | NPC473506 |
Intermediate Similarity | 0.7095 | NPC200888 |
Intermediate Similarity | 0.7094 | NPC116178 |
Intermediate Similarity | 0.7093 | NPC209981 |
Intermediate Similarity | 0.7093 | NPC328928 |
Intermediate Similarity | 0.7092 | NPC1608 |
Intermediate Similarity | 0.709 | NPC30456 |
Intermediate Similarity | 0.7089 | NPC46561 |
Intermediate Similarity | 0.7089 | NPC23614 |
Intermediate Similarity | 0.7089 | NPC100079 |
Intermediate Similarity | 0.7087 | NPC244543 |
Intermediate Similarity | 0.7085 | NPC166722 |
Intermediate Similarity | 0.7083 | NPC205372 |
Intermediate Similarity | 0.7083 | NPC322482 |
Intermediate Similarity | 0.7082 | NPC471304 |
Intermediate Similarity | 0.7082 | NPC314834 |
Intermediate Similarity | 0.7078 | NPC278525 |
Intermediate Similarity | 0.7076 | NPC469928 |
Intermediate Similarity | 0.7075 | NPC473188 |
Intermediate Similarity | 0.7075 | NPC137353 |
Intermediate Similarity | 0.7074 | NPC291535 |
Intermediate Similarity | 0.7074 | NPC475085 |
Intermediate Similarity | 0.7074 | NPC475112 |
Intermediate Similarity | 0.7073 | NPC470017 |
Intermediate Similarity | 0.7071 | NPC60621 |
Intermediate Similarity | 0.7071 | NPC477532 |
Intermediate Similarity | 0.7069 | NPC475910 |
Intermediate Similarity | 0.7066 | NPC475600 |
TTD   | DIB014655 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 467.21 |
ALogP   | -1.1589 |
MLogP   | 4.21 |
XLogP   | 8.43 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 60.69 |
RO5 Violation   | 1 |