Drug ID:   | NPD6569 |
Drug Name:   | Kx2-391 |
Molecular Formula:   | C26H29N3O3 |
Canonical SMILES:   | OC(=NCc1ccccc1)Cc1ccc(cn1)c1ccc(cc1)OCCN1CCOCC1 |
Standard InCHI:   | InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) |
Standard InCHIKey:   | HUNGUWOZPQBXGX-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.8474 | NPC118832 |
Intermediate Similarity | 0.8474 | NPC47059 |
Intermediate Similarity | 0.8474 | NPC165349 |
Intermediate Similarity | 0.8474 | NPC274291 |
Intermediate Similarity | 0.8474 | NPC264166 |
Intermediate Similarity | 0.8474 | NPC329708 |
Intermediate Similarity | 0.8351 | NPC290689 |
Intermediate Similarity | 0.8307 | NPC476578 |
Intermediate Similarity | 0.8307 | NPC476582 |
Intermediate Similarity | 0.8307 | NPC4071 |
Intermediate Similarity | 0.8281 | NPC36229 |
Intermediate Similarity | 0.8281 | NPC16452 |
Intermediate Similarity | 0.8281 | NPC476581 |
Intermediate Similarity | 0.828 | NPC133140 |
Intermediate Similarity | 0.828 | NPC195268 |
Intermediate Similarity | 0.8265 | NPC202605 |
Intermediate Similarity | 0.8265 | NPC112206 |
Intermediate Similarity | 0.8245 | NPC473053 |
Intermediate Similarity | 0.8125 | NPC31930 |
Intermediate Similarity | 0.8079 | NPC471178 |
Intermediate Similarity | 0.8068 | NPC471177 |
Intermediate Similarity | 0.8068 | NPC59779 |
Intermediate Similarity | 0.8068 | NPC177404 |
Intermediate Similarity | 0.8068 | NPC124542 |
Intermediate Similarity | 0.8041 | NPC475774 |
Intermediate Similarity | 0.801 | NPC313189 |
Intermediate Similarity | 0.8 | NPC285558 |
Intermediate Similarity | 0.799 | NPC53069 |
Intermediate Similarity | 0.799 | NPC202768 |
Intermediate Similarity | 0.799 | NPC255800 |
Intermediate Similarity | 0.799 | NPC96584 |
Intermediate Similarity | 0.799 | NPC296482 |
Intermediate Similarity | 0.7981 | NPC201508 |
Intermediate Similarity | 0.7979 | NPC477019 |
Intermediate Similarity | 0.7967 | NPC150048 |
Intermediate Similarity | 0.7967 | NPC203754 |
Intermediate Similarity | 0.7947 | NPC289786 |
Intermediate Similarity | 0.7931 | NPC193267 |
Intermediate Similarity | 0.7931 | NPC213530 |
Intermediate Similarity | 0.7929 | NPC469589 |
Intermediate Similarity | 0.7927 | NPC287437 |
Intermediate Similarity | 0.7919 | NPC135549 |
Intermediate Similarity | 0.7917 | NPC267928 |
Intermediate Similarity | 0.79 | NPC96405 |
Intermediate Similarity | 0.79 | NPC171409 |
Intermediate Similarity | 0.7898 | NPC26850 |
Intermediate Similarity | 0.7892 | NPC219963 |
Intermediate Similarity | 0.7889 | NPC167860 |
Intermediate Similarity | 0.7889 | NPC123976 |
Intermediate Similarity | 0.7882 | NPC473822 |
Intermediate Similarity | 0.7868 | NPC472111 |
Intermediate Similarity | 0.7826 | NPC283152 |
Intermediate Similarity | 0.7824 | NPC224928 |
Intermediate Similarity | 0.7814 | NPC312872 |
Intermediate Similarity | 0.7796 | NPC470474 |
Intermediate Similarity | 0.7796 | NPC266551 |
Intermediate Similarity | 0.7796 | NPC161887 |
Intermediate Similarity | 0.7795 | NPC234197 |
Intermediate Similarity | 0.7778 | NPC470164 |
Intermediate Similarity | 0.7778 | NPC323345 |
Intermediate Similarity | 0.7727 | NPC26872 |
Intermediate Similarity | 0.7727 | NPC470500 |
Intermediate Similarity | 0.7722 | NPC97367 |
Intermediate Similarity | 0.7708 | NPC114335 |
Intermediate Similarity | 0.7708 | NPC280964 |
Intermediate Similarity | 0.7708 | NPC141915 |
Intermediate Similarity | 0.7705 | NPC14651 |
Intermediate Similarity | 0.7705 | NPC121658 |
Intermediate Similarity | 0.7704 | NPC19872 |
Intermediate Similarity | 0.77 | NPC287208 |
Intermediate Similarity | 0.77 | NPC475910 |
Intermediate Similarity | 0.7685 | NPC469592 |
Intermediate Similarity | 0.7685 | NPC471080 |
Intermediate Similarity | 0.7677 | NPC469440 |
Intermediate Similarity | 0.7668 | NPC307963 |
Intermediate Similarity | 0.7665 | NPC232727 |
Intermediate Similarity | 0.7662 | NPC174758 |
Intermediate Similarity | 0.7656 | NPC469390 |
Intermediate Similarity | 0.765 | NPC476518 |
Intermediate Similarity | 0.7635 | NPC251160 |
Intermediate Similarity | 0.7624 | NPC470020 |
Intermediate Similarity | 0.7621 | NPC173080 |
Intermediate Similarity | 0.7612 | NPC470931 |
Intermediate Similarity | 0.7604 | NPC99891 |
Intermediate Similarity | 0.7604 | NPC3715 |
Intermediate Similarity | 0.7598 | NPC266931 |
Intermediate Similarity | 0.759 | NPC251090 |
Intermediate Similarity | 0.7588 | NPC245816 |
Intermediate Similarity | 0.7588 | NPC476138 |
Intermediate Similarity | 0.7581 | NPC288943 |
Intermediate Similarity | 0.7579 | NPC20249 |
Intermediate Similarity | 0.7577 | NPC226202 |
Intermediate Similarity | 0.7577 | NPC329541 |
Intermediate Similarity | 0.7565 | NPC92111 |
Intermediate Similarity | 0.756 | NPC122463 |
Intermediate Similarity | 0.756 | NPC216612 |
Intermediate Similarity | 0.7554 | NPC473764 |
Intermediate Similarity | 0.7554 | NPC314940 |
Intermediate Similarity | 0.7553 | NPC222592 |
Intermediate Similarity | 0.7553 | NPC168486 |
Intermediate Similarity | 0.755 | NPC137929 |
Intermediate Similarity | 0.755 | NPC164374 |
Intermediate Similarity | 0.7549 | NPC264176 |
Intermediate Similarity | 0.7549 | NPC26679 |
Intermediate Similarity | 0.7547 | NPC314954 |
Intermediate Similarity | 0.754 | NPC211997 |
Intermediate Similarity | 0.7539 | NPC204385 |
Intermediate Similarity | 0.7537 | NPC11464 |
Intermediate Similarity | 0.7536 | NPC469594 |
Intermediate Similarity | 0.7527 | NPC118511 |
Intermediate Similarity | 0.7526 | NPC284559 |
Intermediate Similarity | 0.7526 | NPC324149 |
Intermediate Similarity | 0.7526 | NPC99666 |
Intermediate Similarity | 0.7525 | NPC477111 |
Intermediate Similarity | 0.7524 | NPC288349 |
Intermediate Similarity | 0.7523 | NPC469554 |
Intermediate Similarity | 0.7513 | NPC206201 |
Intermediate Similarity | 0.7513 | NPC76748 |
Intermediate Similarity | 0.7513 | NPC239954 |
Intermediate Similarity | 0.7512 | NPC162530 |
Intermediate Similarity | 0.7512 | NPC476287 |
Intermediate Similarity | 0.7512 | NPC236668 |
Intermediate Similarity | 0.75 | NPC472434 |
Intermediate Similarity | 0.75 | NPC295228 |
Intermediate Similarity | 0.75 | NPC66083 |
Intermediate Similarity | 0.7487 | NPC198673 |
Intermediate Similarity | 0.7487 | NPC134586 |
Intermediate Similarity | 0.7476 | NPC146976 |
Intermediate Similarity | 0.7473 | NPC111624 |
Intermediate Similarity | 0.7465 | NPC476997 |
Intermediate Similarity | 0.7464 | NPC174049 |
Intermediate Similarity | 0.7461 | NPC296527 |
Intermediate Similarity | 0.7451 | NPC5145 |
Intermediate Similarity | 0.7448 | NPC61350 |
Intermediate Similarity | 0.7442 | NPC101543 |
Intermediate Similarity | 0.744 | NPC8022 |
Intermediate Similarity | 0.744 | NPC477110 |
Intermediate Similarity | 0.744 | NPC274982 |
Intermediate Similarity | 0.744 | NPC470799 |
Intermediate Similarity | 0.7438 | NPC82548 |
Intermediate Similarity | 0.7437 | NPC176538 |
Intermediate Similarity | 0.7437 | NPC329747 |
Intermediate Similarity | 0.7437 | NPC11017 |
Intermediate Similarity | 0.7435 | NPC62069 |
Intermediate Similarity | 0.7432 | NPC473057 |
Intermediate Similarity | 0.743 | NPC476996 |
Intermediate Similarity | 0.743 | NPC476998 |
Intermediate Similarity | 0.7427 | NPC271215 |
Intermediate Similarity | 0.7427 | NPC149471 |
Intermediate Similarity | 0.7426 | NPC477113 |
Intermediate Similarity | 0.7424 | NPC168911 |
Intermediate Similarity | 0.7416 | NPC17565 |
Intermediate Similarity | 0.7415 | NPC208284 |
Intermediate Similarity | 0.7404 | NPC473513 |
Intermediate Similarity | 0.7402 | NPC185782 |
Intermediate Similarity | 0.7402 | NPC174672 |
Intermediate Similarity | 0.7396 | NPC42591 |
Intermediate Similarity | 0.7389 | NPC193238 |
Intermediate Similarity | 0.7383 | NPC476994 |
Intermediate Similarity | 0.7371 | NPC470018 |
Intermediate Similarity | 0.7371 | NPC110741 |
Intermediate Similarity | 0.7368 | NPC100079 |
Intermediate Similarity | 0.7368 | NPC23614 |
Intermediate Similarity | 0.7368 | NPC204446 |
Intermediate Similarity | 0.7366 | NPC188420 |
Intermediate Similarity | 0.7363 | NPC475112 |
Intermediate Similarity | 0.7363 | NPC475085 |
Intermediate Similarity | 0.7363 | NPC84508 |
Intermediate Similarity | 0.7363 | NPC291535 |
Intermediate Similarity | 0.7361 | NPC49547 |
Intermediate Similarity | 0.7358 | NPC322482 |
Intermediate Similarity | 0.7358 | NPC65277 |
Intermediate Similarity | 0.7356 | NPC170114 |
Intermediate Similarity | 0.735 | NPC315957 |
Intermediate Similarity | 0.7349 | NPC469792 |
Intermediate Similarity | 0.7346 | NPC310118 |
Intermediate Similarity | 0.7346 | NPC60621 |
Intermediate Similarity | 0.7344 | NPC284678 |
Intermediate Similarity | 0.7344 | NPC320394 |
Intermediate Similarity | 0.734 | NPC476106 |
Intermediate Similarity | 0.7337 | NPC212213 |
Intermediate Similarity | 0.7337 | NPC72211 |
Intermediate Similarity | 0.7336 | NPC74575 |
Intermediate Similarity | 0.733 | NPC118776 |
Intermediate Similarity | 0.7327 | NPC53144 |
Intermediate Similarity | 0.7327 | NPC223427 |
Intermediate Similarity | 0.7327 | NPC180504 |
Intermediate Similarity | 0.7326 | NPC252590 |
Intermediate Similarity | 0.7322 | NPC25899 |
Intermediate Similarity | 0.732 | NPC46580 |
Intermediate Similarity | 0.7316 | NPC472168 |
Intermediate Similarity | 0.7311 | NPC118121 |
Intermediate Similarity | 0.7311 | NPC280272 |
Intermediate Similarity | 0.731 | NPC279401 |
Intermediate Similarity | 0.731 | NPC79293 |
Intermediate Similarity | 0.7308 | NPC470549 |
Intermediate Similarity | 0.7308 | NPC235076 |
Intermediate Similarity | 0.7299 | NPC132642 |
Intermediate Similarity | 0.7295 | NPC472098 |
Intermediate Similarity | 0.7295 | NPC316981 |
TTD   | DNCL002283 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 23635314 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 431.22 |
ALogP   | -0.4848 |
MLogP   | 3.66 |
XLogP   | 5.103 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 67.18 |
RO5 Violation   | 1 |