NPASS drugs

Drug Information

Drug ID:	NPD7817
Drug Name:	Telinavir
Molecular Formula:	C33H44N6O5
Canonical SMILES:	CC(CN(C(=NC(C)(C)C)O)C[C@H]([C@@H](N=C([C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=N)O)O)Cc1ccccc1)O)C
Standard InCHI:	InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1
Standard InCHIKey:	ZILOOGIOHVCEKS-HZFUHODCSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7817

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	217
0.1-0.2	1196
0.2-0.3	8607
0.3-0.4	14532
0.4-0.5	2959
0.5-0.6	1869
0.6-0.7	1310
0.7-0.8	200
0.8-0.85	0
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	0.7913	NPC471192
Intermediate Similarity	0.7854	NPC153980
Intermediate Similarity	0.7854	NPC6865
Intermediate Similarity	0.7854	NPC471194
Intermediate Similarity	0.7854	NPC471193
Intermediate Similarity	0.7822	NPC471191
Intermediate Similarity	0.7812	NPC133003
Intermediate Similarity	0.7805	NPC72956
Intermediate Similarity	0.7772	NPC94752
Intermediate Similarity	0.7751	NPC281049
Intermediate Similarity	0.7707	NPC162860
Intermediate Similarity	0.7668	NPC21429
Intermediate Similarity	0.7653	NPC64216
Intermediate Similarity	0.7614	NPC473763
Intermediate Similarity	0.7614	NPC117244
Intermediate Similarity	0.761	NPC54420
Intermediate Similarity	0.7596	NPC75634
Intermediate Similarity	0.7586	NPC155143
Intermediate Similarity	0.7563	NPC324091
Intermediate Similarity	0.7548	NPC320968
Intermediate Similarity	0.7537	NPC475506
Intermediate Similarity	0.7536	NPC478158
Intermediate Similarity	0.7526	NPC470205
Intermediate Similarity	0.7525	NPC243716
Intermediate Similarity	0.7523	NPC31097
Intermediate Similarity	0.7489	NPC477516
Intermediate Similarity	0.7477	NPC474896
Intermediate Similarity	0.7476	NPC54744
Intermediate Similarity	0.7451	NPC471944
Intermediate Similarity	0.7442	NPC478141
Intermediate Similarity	0.7441	NPC477979
Intermediate Similarity	0.7441	NPC478157
Intermediate Similarity	0.743	NPC272174
Intermediate Similarity	0.7427	NPC473376
Intermediate Similarity	0.7411	NPC17273
Intermediate Similarity	0.7411	NPC141612
Intermediate Similarity	0.7411	NPC135601
Intermediate Similarity	0.7407	NPC476817
Intermediate Similarity	0.7398	NPC228835
Intermediate Similarity	0.7396	NPC469938
Intermediate Similarity	0.7389	NPC473640
Intermediate Similarity	0.7368	NPC107077
Intermediate Similarity	0.7368	NPC223791
Intermediate Similarity	0.7353	NPC100321
Intermediate Similarity	0.7337	NPC213629
Intermediate Similarity	0.7333	NPC15840
Intermediate Similarity	0.7333	NPC91179
Intermediate Similarity	0.7333	NPC88110
Intermediate Similarity	0.733	NPC89987
Intermediate Similarity	0.7304	NPC313587
Intermediate Similarity	0.7304	NPC171317
Intermediate Similarity	0.7304	NPC315893
Intermediate Similarity	0.7304	NPC316110
Intermediate Similarity	0.7302	NPC113056
Intermediate Similarity	0.7302	NPC138293
Intermediate Similarity	0.7296	NPC113626
Intermediate Similarity	0.7295	NPC165599
Intermediate Similarity	0.7282	NPC300183
Intermediate Similarity	0.7282	NPC219336
Intermediate Similarity	0.7277	NPC472210
Intermediate Similarity	0.7277	NPC247735
Intermediate Similarity	0.7277	NPC81802
Intermediate Similarity	0.7277	NPC472295
Intermediate Similarity	0.7277	NPC269886
Intermediate Similarity	0.7259	NPC159125
Intermediate Similarity	0.7254	NPC161861
Intermediate Similarity	0.725	NPC175474
Intermediate Similarity	0.7246	NPC328318
Intermediate Similarity	0.7246	NPC328596
Intermediate Similarity	0.7246	NPC476874
Intermediate Similarity	0.7243	NPC322064
Intermediate Similarity	0.7236	NPC478077
Intermediate Similarity	0.7231	NPC15573
Intermediate Similarity	0.7231	NPC217372
Intermediate Similarity	0.7231	NPC183662
Intermediate Similarity	0.7222	NPC470003
Intermediate Similarity	0.7216	NPC329688
Intermediate Similarity	0.7216	NPC189812
Intermediate Similarity	0.7215	NPC19170
Intermediate Similarity	0.7214	NPC472112
Intermediate Similarity	0.7212	NPC317701
Intermediate Similarity	0.7207	NPC474877
Intermediate Similarity	0.7207	NPC475969
Intermediate Similarity	0.7207	NPC475859
Intermediate Similarity	0.7206	NPC472293
Intermediate Similarity	0.7206	NPC102592
Intermediate Similarity	0.7206	NPC79356
Intermediate Similarity	0.7202	NPC220851
Intermediate Similarity	0.72	NPC472323
Intermediate Similarity	0.7194	NPC11126
Intermediate Similarity	0.719	NPC244741
Intermediate Similarity	0.7184	NPC472297
Intermediate Similarity	0.7184	NPC472296
Intermediate Similarity	0.7182	NPC214142
Intermediate Similarity	0.7182	NPC24370
Intermediate Similarity	0.7182	NPC319232
Intermediate Similarity	0.7176	NPC477714
Intermediate Similarity	0.7172	NPC472109
Intermediate Similarity	0.7172	NPC472110
Intermediate Similarity	0.7163	NPC177996
Intermediate Similarity	0.7163	NPC147983
Intermediate Similarity	0.7162	NPC477175
Intermediate Similarity	0.7162	NPC470730
Intermediate Similarity	0.7162	NPC477176
Intermediate Similarity	0.7162	NPC95240
Intermediate Similarity	0.7162	NPC470729
Intermediate Similarity	0.7157	NPC469896
Intermediate Similarity	0.7156	NPC270241
Intermediate Similarity	0.7155	NPC14812
Intermediate Similarity	0.715	NPC313985
Intermediate Similarity	0.715	NPC195461
Intermediate Similarity	0.715	NPC79129
Intermediate Similarity	0.715	NPC49196
Intermediate Similarity	0.715	NPC472291
Intermediate Similarity	0.715	NPC90415
Intermediate Similarity	0.715	NPC81654
Intermediate Similarity	0.715	NPC471943
Intermediate Similarity	0.715	NPC249150
Intermediate Similarity	0.7149	NPC261251
Intermediate Similarity	0.7143	NPC472292
Intermediate Similarity	0.7143	NPC472113
Intermediate Similarity	0.7143	NPC154478
Intermediate Similarity	0.7143	NPC63279
Intermediate Similarity	0.7136	NPC50503
Intermediate Similarity	0.713	NPC477177
Intermediate Similarity	0.713	NPC312645
Intermediate Similarity	0.7128	NPC84317
Intermediate Similarity	0.7123	NPC312942
Intermediate Similarity	0.7123	NPC327095
Intermediate Similarity	0.7122	NPC472116
Intermediate Similarity	0.7122	NPC245916
Intermediate Similarity	0.712	NPC189116
Intermediate Similarity	0.7117	NPC100547
Intermediate Similarity	0.7117	NPC297862
Intermediate Similarity	0.7114	NPC17059
Intermediate Similarity	0.7111	NPC297642
Intermediate Similarity	0.7109	NPC472538
Intermediate Similarity	0.7109	NPC243850
Intermediate Similarity	0.7109	NPC471155
Intermediate Similarity	0.7105	NPC322644
Intermediate Similarity	0.7101	NPC293917
Intermediate Similarity	0.7098	NPC54803
Intermediate Similarity	0.7098	NPC165743
Intermediate Similarity	0.7098	NPC321592
Intermediate Similarity	0.7097	NPC174788
Intermediate Similarity	0.7092	NPC151635
Intermediate Similarity	0.7091	NPC40455
Intermediate Similarity	0.7091	NPC475271
Intermediate Similarity	0.7085	NPC69843
Intermediate Similarity	0.7085	NPC322135
Intermediate Similarity	0.7085	NPC139291
Intermediate Similarity	0.7085	NPC223409
Intermediate Similarity	0.7085	NPC472108
Intermediate Similarity	0.7083	NPC470732
Intermediate Similarity	0.7083	NPC470731
Intermediate Similarity	0.7079	NPC196251
Intermediate Similarity	0.7079	NPC63199
Intermediate Similarity	0.7079	NPC111602
Intermediate Similarity	0.7079	NPC102338
Intermediate Similarity	0.7077	NPC472123
Intermediate Similarity	0.7077	NPC252572
Intermediate Similarity	0.7072	NPC124920
Intermediate Similarity	0.7072	NPC476491
Intermediate Similarity	0.7072	NPC34580
Intermediate Similarity	0.7072	NPC304307
Intermediate Similarity	0.7072	NPC118559
Intermediate Similarity	0.707	NPC317752
Intermediate Similarity	0.707	NPC89508
Intermediate Similarity	0.7067	NPC284888
Intermediate Similarity	0.7062	NPC225400
Intermediate Similarity	0.7062	NPC317373
Intermediate Similarity	0.7056	NPC234987
Intermediate Similarity	0.7054	NPC14288
Intermediate Similarity	0.7053	NPC52557
Intermediate Similarity	0.7051	NPC472285
Intermediate Similarity	0.7051	NPC238945
Intermediate Similarity	0.7051	NPC477715
Intermediate Similarity	0.705	NPC258480
Intermediate Similarity	0.705	NPC477003
Intermediate Similarity	0.704	NPC471762
Intermediate Similarity	0.704	NPC191382
Intermediate Similarity	0.704	NPC56109
Intermediate Similarity	0.7031	NPC21174
Intermediate Similarity	0.7031	NPC271797
Intermediate Similarity	0.7028	NPC270918
Intermediate Similarity	0.7028	NPC470786
Intermediate Similarity	0.7023	NPC31385
Intermediate Similarity	0.7023	NPC75726
Intermediate Similarity	0.7023	NPC110602
Intermediate Similarity	0.7023	NPC318299
Intermediate Similarity	0.7021	NPC314882
Intermediate Similarity	0.7014	NPC327592
Intermediate Similarity	0.7012	NPC315467
Intermediate Similarity	0.701	NPC317430
Intermediate Similarity	0.7009	NPC326363
Intermediate Similarity	0.7009	NPC234999
Intermediate Similarity	0.7005	NPC141454
Intermediate Similarity	0.7004	NPC478028
Intermediate Similarity	0.7	NPC143533
Intermediate Similarity	0.7	NPC243058

Drug Structure

NPD7817 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -0.8660 -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 5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 39 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 25 30 1 0 0 0 0 25 35 2 0 0 0 0 26 17 1 6 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 27 18 1 6 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 20 1 6 0 0 0 28 40 1 0 0 0 0 29 34 2 0 0 0 0 29 41 1 0 0 0 0 30 37 1 0 0 0 0 30 42 2 0 0 0 0 31 36 2 3 0 0 0 31 43 1 0 0 0 0 32 38 2 3 0 0 0 32 39 1 0 0 0 0 32 44 1 0 0 0 0 33 38 1 0 0 0 0 34 45 1 0 0 0 0 37 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001152
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	604.34
ALogP	0.0241
MLogP	3.88
XLogP	7.721
HDA	11
HBD	6
Rotatable Bonds	25
TPSA	174.72
RO5 Violation	4