NPASS drugs

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.

Range	Similarity Score Range
0-0.1	139
0.1-0.2	1057
0.2-0.3	6015
0.3-0.4	16935
0.4-0.5	4169
0.5-0.6	2040
0.6-0.7	509
0.7-0.8	24
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD8630 OpenBabel08211713042D 69 74 0 0 1 0 0 0 0 0999 V2000 -7.4991 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3651 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6952 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2824 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 4.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 4.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 2.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 2.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 4.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 4.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3651 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 3.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 3.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8447 2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 3.8779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3735 3.8779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2605 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2311 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0037 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2311 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7958 2.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0971 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3651 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 3.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9547 1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0971 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8292 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 3.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 3.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8292 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 50 1 0 0 0 0 6 50 1 0 0 0 0 7 50 1 0 0 0 0 8 64 1 0 0 0 0 9 65 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 32 2 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 2 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 2 0 0 0 0 19 25 2 0 0 0 0 19 34 1 0 0 0 0 20 35 2 0 0 0 0 21 35 1 0 0 0 0 22 36 2 0 0 0 0 23 36 1 0 0 0 0 24 37 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 37 57 1 0 0 0 0 38 32 1 6 0 0 0 38 57 1 0 0 0 0 39 33 1 1 0 0 0 39 57 1 0 0 0 0 40 44 1 6 0 0 0 40 55 1 0 0 0 0 41 45 1 1 0 0 0 41 56 1 0 0 0 0 42 30 1 6 0 0 0 42 46 1 0 0 0 0 42 53 1 0 0 0 0 43 31 1 1 0 0 0 43 47 1 0 0 0 0 43 54 1 0 0 0 0 44 51 1 0 0 0 0 44 58 2 0 0 0 0 45 52 1 0 0 0 0 45 59 2 0 0 0 0 46 55 1 0 0 0 0 46 60 2 0 0 0 0 47 56 1 0 0 0 0 47 61 2 0 0 0 0 48 53 2 3 0 0 0 48 62 1 0 0 0 0 48 64 1 0 0 0 0 49 54 2 3 0 0 0 49 63 1 0 0 0 0 49 65 1 0 0 0 0 51 66 1 0 0 0 0 52 67 1 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 M END $$$$

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