Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD8630

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD   DIB002871
DrugBank   DB09296
ChEMBL   CHEMBL3127326
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10745
PubChem CID  
ChEBI   85183
CAS Number  1258226-87-7

Drug Properties

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