Drug ID:   | NPD8630 |
Drug Name:   | Ombitasvir |
Molecular Formula:   | C50H67N7O8 |
Canonical SMILES:   | COC(=N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N=C(OC)O)C(C)C)O |
Standard InCHI:   | InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 |
Standard InCHIKey:   | PIDFDZJZLOTZTM-KHVQSSSXSA-N |
Max Developmental Stage:   | Approved |
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 | 0.8075 | NPC276085 |
Intermediate Similarity | 0.8012 | NPC222029 |
Intermediate Similarity | 0.7964 | NPC242269 |
Intermediate Similarity | 0.7702 | NPC66936 |
Intermediate Similarity | 0.7657 | NPC307396 |
Intermediate Similarity | 0.747 | NPC104345 |
Intermediate Similarity | 0.7444 | NPC276430 |
Intermediate Similarity | 0.7321 | NPC473003 |
Intermediate Similarity | 0.7278 | NPC68650 |
Intermediate Similarity | 0.7235 | NPC469741 |
Intermediate Similarity | 0.7229 | NPC473002 |
Intermediate Similarity | 0.7198 | NPC128582 |
Intermediate Similarity | 0.7186 | NPC469903 |
Intermediate Similarity | 0.7168 | NPC475248 |
Intermediate Similarity | 0.7168 | NPC63047 |
Intermediate Similarity | 0.7168 | NPC469904 |
Intermediate Similarity | 0.7143 | NPC186284 |
Intermediate Similarity | 0.7143 | NPC22082 |
Intermediate Similarity | 0.7135 | NPC286994 |
Intermediate Similarity | 0.7118 | NPC469902 |
Intermediate Similarity | 0.7081 | NPC130251 |
Intermediate Similarity | 0.7048 | NPC109787 |
Intermediate Similarity | 0.7037 | NPC301760 |
Intermediate Similarity | 0.7035 | NPC99632 |
Intermediate Similarity | 0.7035 | NPC282339 |
Intermediate Similarity | 0.7 | NPC471123 |
Remote Similarity | 0.6995 | NPC54420 |
Remote Similarity | 0.6977 | NPC472102 |
Remote Similarity | 0.6977 | NPC225319 |
Remote Similarity | 0.6977 | NPC309531 |
Remote Similarity | 0.6949 | NPC285622 |
Remote Similarity | 0.6949 | NPC161861 |
Remote Similarity | 0.6949 | NPC473743 |
Remote Similarity | 0.6943 | NPC200589 |
Remote Similarity | 0.6931 | NPC171317 |
Remote Similarity | 0.6927 | NPC473001 |
Remote Similarity | 0.6923 | NPC145754 |
Remote Similarity | 0.6923 | NPC162860 |
Remote Similarity | 0.6919 | NPC36495 |
Remote Similarity | 0.6919 | NPC469901 |
Remote Similarity | 0.6919 | NPC193410 |
Remote Similarity | 0.6914 | NPC214960 |
Remote Similarity | 0.6914 | NPC279527 |
Remote Similarity | 0.691 | NPC475097 |
Remote Similarity | 0.6886 | NPC254798 |
Remote Similarity | 0.6879 | NPC473322 |
Remote Similarity | 0.6879 | NPC248117 |
Remote Similarity | 0.6875 | NPC471436 |
Remote Similarity | 0.6872 | NPC475259 |
Remote Similarity | 0.6872 | NPC471950 |
Remote Similarity | 0.6872 | NPC470491 |
Remote Similarity | 0.6872 | NPC471945 |
Remote Similarity | 0.6864 | NPC206592 |
Remote Similarity | 0.686 | NPC61013 |
Remote Similarity | 0.686 | NPC469898 |
Remote Similarity | 0.686 | NPC123241 |
Remote Similarity | 0.6837 | NPC471951 |
Remote Similarity | 0.6837 | NPC471946 |
Remote Similarity | 0.6805 | NPC473329 |
Remote Similarity | 0.6786 | NPC212799 |
Remote Similarity | 0.6769 | NPC470490 |
Remote Similarity | 0.6765 | NPC243756 |
Remote Similarity | 0.6765 | NPC154602 |
Remote Similarity | 0.6763 | NPC113946 |
Remote Similarity | 0.6758 | NPC91179 |
Remote Similarity | 0.6757 | NPC94752 |
Remote Similarity | 0.6753 | NPC477179 |
Remote Similarity | 0.6748 | NPC287358 |
Remote Similarity | 0.6747 | NPC469537 |
Remote Similarity | 0.6743 | NPC472101 |
Remote Similarity | 0.6743 | NPC472120 |
Remote Similarity | 0.6743 | NPC293458 |
Remote Similarity | 0.6735 | NPC470488 |
Remote Similarity | 0.6734 | NPC75634 |
Remote Similarity | 0.6733 | NPC477714 |
Remote Similarity | 0.6727 | NPC161069 |
Remote Similarity | 0.6726 | NPC264589 |
Remote Similarity | 0.6726 | NPC469735 |
Remote Similarity | 0.6725 | NPC122106 |
Remote Similarity | 0.6725 | NPC285381 |
Remote Similarity | 0.6718 | NPC477178 |
Remote Similarity | 0.6718 | NPC477181 |
Remote Similarity | 0.6718 | NPC254850 |
Remote Similarity | 0.6718 | NPC477180 |
Remote Similarity | 0.6717 | NPC475359 |
Remote Similarity | 0.6717 | NPC191817 |
Remote Similarity | 0.6707 | NPC469560 |
Remote Similarity | 0.6705 | NPC324850 |
Remote Similarity | 0.6687 | NPC130309 |
Remote Similarity | 0.6687 | NPC255447 |
Remote Similarity | 0.6686 | NPC469740 |
Remote Similarity | 0.6685 | NPC473000 |
Remote Similarity | 0.6685 | NPC167724 |
Remote Similarity | 0.6685 | NPC224970 |
Remote Similarity | 0.6685 | NPC223595 |
Remote Similarity | 0.6684 | NPC477173 |
Remote Similarity | 0.6684 | NPC477174 |
Remote Similarity | 0.6683 | NPC191382 |
Remote Similarity | 0.6683 | NPC56109 |
Remote Similarity | 0.6683 | NPC155444 |
Remote Similarity | 0.6667 | NPC478157 |
Remote Similarity | 0.6667 | NPC471386 |
Remote Similarity | 0.6667 | NPC472106 |
Remote Similarity | 0.6667 | NPC478158 |
Remote Similarity | 0.6649 | NPC473298 |
Remote Similarity | 0.6648 | NPC286871 |
Remote Similarity | 0.6648 | NPC472117 |
Remote Similarity | 0.6648 | NPC472118 |
Remote Similarity | 0.6645 | NPC475915 |
Remote Similarity | 0.6631 | NPC181928 |
Remote Similarity | 0.6627 | NPC471164 |
Remote Similarity | 0.6627 | NPC470301 |
Remote Similarity | 0.6627 | NPC240848 |
Remote Similarity | 0.6615 | NPC90967 |
Remote Similarity | 0.6615 | NPC471199 |
Remote Similarity | 0.6615 | NPC162440 |
Remote Similarity | 0.6613 | NPC52262 |
Remote Similarity | 0.6612 | NPC6974 |
Remote Similarity | 0.6612 | NPC99043 |
Remote Similarity | 0.6612 | NPC218594 |
Remote Similarity | 0.6607 | NPC262077 |
Remote Similarity | 0.6601 | NPC477715 |
Remote Similarity | 0.6596 | NPC213629 |
Remote Similarity | 0.6591 | NPC201424 |
Remote Similarity | 0.659 | NPC478076 |
Remote Similarity | 0.659 | NPC295021 |
Remote Similarity | 0.6583 | NPC223791 |
Remote Similarity | 0.6583 | NPC107077 |
Remote Similarity | 0.6575 | NPC473880 |
Remote Similarity | 0.6568 | NPC138775 |
Remote Similarity | 0.6566 | NPC315051 |
Remote Similarity | 0.6564 | NPC141050 |
Remote Similarity | 0.6564 | NPC162417 |
Remote Similarity | 0.6564 | NPC316104 |
Remote Similarity | 0.6562 | NPC209389 |
Remote Similarity | 0.6557 | NPC14849 |
Remote Similarity | 0.6553 | NPC474896 |
Remote Similarity | 0.6552 | NPC470732 |
Remote Similarity | 0.6552 | NPC470731 |
Remote Similarity | 0.6548 | NPC329833 |
Remote Similarity | 0.6546 | NPC106118 |
Remote Similarity | 0.6541 | NPC322433 |
Remote Similarity | 0.6538 | NPC71684 |
Remote Similarity | 0.6533 | NPC285192 |
Remote Similarity | 0.6524 | NPC259626 |
Remote Similarity | 0.6522 | NPC475094 |
Remote Similarity | 0.6522 | NPC182057 |
Remote Similarity | 0.6522 | NPC31097 |
Remote Similarity | 0.6522 | NPC131450 |
Remote Similarity | 0.6522 | NPC147298 |
Remote Similarity | 0.6519 | NPC355 |
Remote Similarity | 0.6514 | NPC469536 |
Remote Similarity | 0.651 | NPC34717 |
Remote Similarity | 0.6509 | NPC311330 |
Remote Similarity | 0.6505 | NPC470205 |
Remote Similarity | 0.6503 | NPC264482 |
Remote Similarity | 0.6503 | NPC469900 |
Remote Similarity | 0.6503 | NPC203202 |
Remote Similarity | 0.6495 | NPC473640 |
Remote Similarity | 0.6488 | NPC281049 |
Remote Similarity | 0.6485 | NPC31385 |
Remote Similarity | 0.6485 | NPC110602 |
Remote Similarity | 0.6485 | NPC75726 |
Remote Similarity | 0.6484 | NPC214626 |
Remote Similarity | 0.6484 | NPC251212 |
Remote Similarity | 0.6484 | NPC139085 |
Remote Similarity | 0.648 | NPC475506 |
Remote Similarity | 0.648 | NPC475420 |
Remote Similarity | 0.6474 | NPC122590 |
Remote Similarity | 0.6474 | NPC475763 |
Remote Similarity | 0.6471 | NPC2933 |
Remote Similarity | 0.6471 | NPC97584 |
Remote Similarity | 0.6471 | NPC228835 |
Remote Similarity | 0.6467 | NPC186669 |
Remote Similarity | 0.6465 | NPC470489 |
Remote Similarity | 0.6462 | NPC100321 |
Remote Similarity | 0.6461 | NPC133470 |
Remote Similarity | 0.6461 | NPC191863 |
Remote Similarity | 0.6461 | NPC176983 |
Remote Similarity | 0.6461 | NPC289776 |
Remote Similarity | 0.646 | NPC111428 |
Remote Similarity | 0.6455 | NPC17059 |
Remote Similarity | 0.6452 | NPC470546 |
Remote Similarity | 0.645 | NPC313867 |
Remote Similarity | 0.645 | NPC315266 |
Remote Similarity | 0.645 | NPC316008 |
Remote Similarity | 0.6448 | NPC329338 |
Remote Similarity | 0.6448 | NPC328611 |
Remote Similarity | 0.6448 | NPC469726 |
Remote Similarity | 0.6447 | NPC155143 |
Remote Similarity | 0.6446 | NPC132636 |
Remote Similarity | 0.6443 | NPC472541 |
Remote Similarity | 0.6443 | NPC472542 |
Remote Similarity | 0.6442 | NPC53044 |
Remote Similarity | 0.6441 | NPC471122 |
Remote Similarity | 0.6439 | NPC471197 |
Remote Similarity | 0.6436 | NPC99939 |
Remote Similarity | 0.6436 | NPC133003 |
Remote Similarity | 0.6436 | NPC308931 |
Remote Similarity | 0.6432 | NPC11126 |
TTD   | DIB002871 |
DrugBank   | DB09296 |
ChEMBL   | CHEMBL3127326 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | D10745 |
PubChem CID   | |
ChEBI   | 85183 |
CAS Number   | 1258226-87-7 |
Molecular Weight   | 893.51 |
ALogP   | -1.115 |
MLogP   | 5.31 |
XLogP   | 9.488 |
HDA   | 15 |
HBD   | 4 |
Rotatable Bonds   | 31 |
TPSA   | 185.7 |
RO5 Violation   | 3 |