Drug ID:   | NPD6626 |
Drug Name:   | Selexipag |
Molecular Formula:   | C26H32N4O4S |
Canonical SMILES:   | OC(=NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C |
Standard InCHI:   | InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31) |
Standard InCHIKey:   | QXWZQTURMXZVHJ-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL; IUPHAR/BPS |
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 | 0.7663 | NPC317054 |
Intermediate Similarity | 0.735 | NPC469308 |
Intermediate Similarity | 0.7135 | NPC470203 |
Intermediate Similarity | 0.7126 | NPC251722 |
Intermediate Similarity | 0.7126 | NPC314102 |
Intermediate Similarity | 0.7081 | NPC470204 |
Intermediate Similarity | 0.7056 | NPC470111 |
Intermediate Similarity | 0.7043 | NPC225018 |
Intermediate Similarity | 0.7005 | NPC478182 |
Remote Similarity | 0.6947 | NPC91895 |
Remote Similarity | 0.6936 | NPC256893 |
Remote Similarity | 0.6927 | NPC469938 |
Remote Similarity | 0.6898 | NPC122141 |
Remote Similarity | 0.6885 | NPC40070 |
Remote Similarity | 0.6865 | NPC476219 |
Remote Similarity | 0.6845 | NPC293487 |
Remote Similarity | 0.684 | NPC471603 |
Remote Similarity | 0.6829 | NPC313421 |
Remote Similarity | 0.6818 | NPC62510 |
Remote Similarity | 0.6811 | NPC325903 |
Remote Similarity | 0.6786 | NPC24864 |
Remote Similarity | 0.6776 | NPC179787 |
Remote Similarity | 0.6776 | NPC201380 |
Remote Similarity | 0.6774 | NPC120070 |
Remote Similarity | 0.6774 | NPC476297 |
Remote Similarity | 0.6772 | NPC71079 |
Remote Similarity | 0.6768 | NPC108011 |
Remote Similarity | 0.6757 | NPC469975 |
Remote Similarity | 0.6754 | NPC478183 |
Remote Similarity | 0.6754 | NPC49217 |
Remote Similarity | 0.6743 | NPC471322 |
Remote Similarity | 0.6742 | NPC107160 |
Remote Similarity | 0.6739 | NPC321911 |
Remote Similarity | 0.6737 | NPC474217 |
Remote Similarity | 0.6737 | NPC311276 |
Remote Similarity | 0.6737 | NPC478184 |
Remote Similarity | 0.6737 | NPC40779 |
Remote Similarity | 0.6736 | NPC470498 |
Remote Similarity | 0.6735 | NPC12649 |
Remote Similarity | 0.673 | NPC475024 |
Remote Similarity | 0.6721 | NPC63545 |
Remote Similarity | 0.672 | NPC255229 |
Remote Similarity | 0.672 | NPC81229 |
Remote Similarity | 0.6718 | NPC150048 |
Remote Similarity | 0.6718 | NPC280852 |
Remote Similarity | 0.6718 | NPC203754 |
Remote Similarity | 0.6711 | NPC158055 |
Remote Similarity | 0.6702 | NPC469762 |
Remote Similarity | 0.6702 | NPC129721 |
Remote Similarity | 0.6701 | NPC16659 |
Remote Similarity | 0.6685 | NPC469811 |
Remote Similarity | 0.6684 | NPC478185 |
Remote Similarity | 0.6684 | NPC32534 |
Remote Similarity | 0.6667 | NPC46358 |
Remote Similarity | 0.6667 | NPC278366 |
Remote Similarity | 0.6667 | NPC56233 |
Remote Similarity | 0.6667 | NPC177996 |
Remote Similarity | 0.6667 | NPC307191 |
Remote Similarity | 0.6667 | NPC314930 |
Remote Similarity | 0.6667 | NPC127730 |
Remote Similarity | 0.6667 | NPC214827 |
Remote Similarity | 0.6667 | NPC147983 |
Remote Similarity | 0.6667 | NPC160105 |
Remote Similarity | 0.665 | NPC473763 |
Remote Similarity | 0.665 | NPC188387 |
Remote Similarity | 0.665 | NPC117244 |
Remote Similarity | 0.665 | NPC265710 |
Remote Similarity | 0.665 | NPC133261 |
Remote Similarity | 0.665 | NPC163421 |
Remote Similarity | 0.6649 | NPC51054 |
Remote Similarity | 0.6649 | NPC469785 |
Remote Similarity | 0.6636 | NPC253987 |
Remote Similarity | 0.6633 | NPC472122 |
Remote Similarity | 0.6633 | NPC24594 |
Remote Similarity | 0.6633 | NPC48938 |
Remote Similarity | 0.6632 | NPC63751 |
Remote Similarity | 0.6631 | NPC469760 |
Remote Similarity | 0.6631 | NPC469763 |
Remote Similarity | 0.6631 | NPC25008 |
Remote Similarity | 0.6631 | NPC469786 |
Remote Similarity | 0.6631 | NPC469765 |
Remote Similarity | 0.6631 | NPC73952 |
Remote Similarity | 0.6631 | NPC259644 |
Remote Similarity | 0.6618 | NPC265576 |
Remote Similarity | 0.6617 | NPC94752 |
Remote Similarity | 0.6615 | NPC85918 |
Remote Similarity | 0.6615 | NPC477975 |
Remote Similarity | 0.6614 | NPC236711 |
Remote Similarity | 0.6614 | NPC469897 |
Remote Similarity | 0.6613 | NPC105818 |
Remote Similarity | 0.6613 | NPC24678 |
Remote Similarity | 0.6611 | NPC169433 |
Remote Similarity | 0.6609 | NPC471311 |
Remote Similarity | 0.6609 | NPC471313 |
Remote Similarity | 0.66 | NPC284678 |
Remote Similarity | 0.6599 | NPC68354 |
Remote Similarity | 0.6596 | NPC80597 |
Remote Similarity | 0.6596 | NPC212376 |
Remote Similarity | 0.6596 | NPC211572 |
Remote Similarity | 0.6596 | NPC75540 |
Remote Similarity | 0.6596 | NPC70922 |
Remote Similarity | 0.6595 | NPC471957 |
Remote Similarity | 0.6582 | NPC37423 |
Remote Similarity | 0.6582 | NPC275305 |
Remote Similarity | 0.6579 | NPC477591 |
Remote Similarity | 0.6578 | NPC470233 |
Remote Similarity | 0.6576 | NPC204141 |
Remote Similarity | 0.6576 | NPC285731 |
Remote Similarity | 0.6576 | NPC314372 |
Remote Similarity | 0.6575 | NPC104483 |
Remote Similarity | 0.6571 | NPC182507 |
Remote Similarity | 0.657 | NPC290094 |
Remote Similarity | 0.6562 | NPC469813 |
Remote Similarity | 0.6562 | NPC476446 |
Remote Similarity | 0.6562 | NPC317105 |
Remote Similarity | 0.6562 | NPC78375 |
Remote Similarity | 0.6557 | NPC190296 |
Remote Similarity | 0.6557 | NPC20144 |
Remote Similarity | 0.6556 | NPC150259 |
Remote Similarity | 0.6552 | NPC472289 |
Remote Similarity | 0.6546 | NPC201700 |
Remote Similarity | 0.6538 | NPC212213 |
Remote Similarity | 0.6538 | NPC239954 |
Remote Similarity | 0.6533 | NPC472105 |
Remote Similarity | 0.6533 | NPC69843 |
Remote Similarity | 0.6533 | NPC187827 |
Remote Similarity | 0.6532 | NPC64216 |
Remote Similarity | 0.6531 | NPC314603 |
Remote Similarity | 0.6528 | NPC195507 |
Remote Similarity | 0.6528 | NPC2165 |
Remote Similarity | 0.6515 | NPC59269 |
Remote Similarity | 0.6515 | NPC326575 |
Remote Similarity | 0.6515 | NPC473380 |
Remote Similarity | 0.6515 | NPC240088 |
Remote Similarity | 0.6514 | NPC470732 |
Remote Similarity | 0.6514 | NPC470731 |
Remote Similarity | 0.6513 | NPC194411 |
Remote Similarity | 0.6505 | NPC114209 |
Remote Similarity | 0.6505 | NPC198673 |
Remote Similarity | 0.6502 | NPC19170 |
Remote Similarity | 0.65 | NPC250178 |
Remote Similarity | 0.6498 | NPC54744 |
Remote Similarity | 0.6497 | NPC69914 |
Remote Similarity | 0.6495 | NPC474561 |
Remote Similarity | 0.6495 | NPC49954 |
Remote Similarity | 0.6492 | NPC135141 |
Remote Similarity | 0.6492 | NPC92796 |
Remote Similarity | 0.6492 | NPC56765 |
Remote Similarity | 0.6485 | NPC15102 |
Remote Similarity | 0.6484 | NPC32002 |
Remote Similarity | 0.6484 | NPC315348 |
Remote Similarity | 0.6484 | NPC316811 |
Remote Similarity | 0.6482 | NPC176199 |
Remote Similarity | 0.6482 | NPC215795 |
Remote Similarity | 0.6481 | NPC320968 |
Remote Similarity | 0.6481 | NPC242923 |
Remote Similarity | 0.6479 | NPC475288 |
Remote Similarity | 0.6477 | NPC89490 |
Remote Similarity | 0.6476 | NPC89987 |
Remote Similarity | 0.6471 | NPC91958 |
Remote Similarity | 0.6468 | NPC472109 |
Remote Similarity | 0.6468 | NPC163055 |
Remote Similarity | 0.6468 | NPC472110 |
Remote Similarity | 0.6467 | NPC477977 |
Remote Similarity | 0.6462 | NPC317430 |
Remote Similarity | 0.6461 | NPC101165 |
Remote Similarity | 0.6461 | NPC324611 |
Remote Similarity | 0.6459 | NPC149708 |
Remote Similarity | 0.6459 | NPC168911 |
Remote Similarity | 0.6459 | NPC470499 |
Remote Similarity | 0.6457 | NPC169625 |
Remote Similarity | 0.6457 | NPC476817 |
Remote Similarity | 0.6457 | NPC202957 |
Remote Similarity | 0.6455 | NPC281049 |
Remote Similarity | 0.6455 | NPC200214 |
Remote Similarity | 0.6453 | NPC62749 |
Remote Similarity | 0.6452 | NPC75726 |
Remote Similarity | 0.6452 | NPC110602 |
Remote Similarity | 0.6452 | NPC31385 |
Remote Similarity | 0.6452 | NPC143872 |
Remote Similarity | 0.645 | NPC73994 |
Remote Similarity | 0.6448 | NPC469779 |
Remote Similarity | 0.6448 | NPC469761 |
Remote Similarity | 0.6448 | NPC469780 |
Remote Similarity | 0.6448 | NPC469783 |
Remote Similarity | 0.6448 | NPC469767 |
Remote Similarity | 0.6448 | NPC469768 |
Remote Similarity | 0.6448 | NPC469784 |
Remote Similarity | 0.6444 | NPC476492 |
Remote Similarity | 0.6441 | NPC475105 |
Remote Similarity | 0.6441 | NPC329896 |
Remote Similarity | 0.6441 | NPC475090 |
Remote Similarity | 0.6441 | NPC476131 |
Remote Similarity | 0.6439 | NPC95783 |
Remote Similarity | 0.6438 | NPC471192 |
Remote Similarity | 0.6437 | NPC476322 |
Remote Similarity | 0.6432 | NPC471323 |
Remote Similarity | 0.6432 | NPC473376 |
Remote Similarity | 0.6432 | NPC160666 |
Remote Similarity | 0.6432 | NPC248454 |
TTD   | DNCL001905 |
DrugBank   | DB11362 |
ChEMBL   | CHEMBL238804 |
IUPHAR/BPS   | 7552 |
PharmaGKB   | |
KEGG Drug   | D09994 |
PubChem CID   | 9913767 |
ChEBI   | 90844 |
CAS Number   | 475086-01-2 |
Molecular Weight   | 496.21 |
ALogP   | -1.894 |
MLogP   | 3.33 |
XLogP   | 6.826 |
HDA   | 8 |
HBD   | 1 |
Rotatable Bonds   | 16 |
TPSA   | 113.36 |
RO5 Violation   | 2 |