NPASS drugs

Drug Information

Drug ID:	NPD6763
Drug Name:	PF-3491165
Molecular Formula:	C27H29F2N3O5
Canonical SMILES:	O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(nc(c1C1CC1)C(=NCc1cccc(c1)F)O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
Standard InCHIKey:	MTCOKKTVNVFMCS-FGZHOGPDSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6763

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	255
0.1-0.2	1485
0.2-0.3	8284
0.3-0.4	14558
0.4-0.5	3684
0.5-0.6	2295
0.6-0.7	327
0.7-0.8	2
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	0.7745	NPC102008
Intermediate Similarity	0.7217	NPC54537
Remote Similarity	0.6933	NPC250178
Remote Similarity	0.6816	NPC471603
Remote Similarity	0.681	NPC472323
Remote Similarity	0.6767	NPC33949
Remote Similarity	0.6746	NPC285923
Remote Similarity	0.6732	NPC469938
Remote Similarity	0.6724	NPC107160
Remote Similarity	0.6709	NPC21461
Remote Similarity	0.6683	NPC15840
Remote Similarity	0.6638	NPC160666
Remote Similarity	0.6623	NPC238945
Remote Similarity	0.6622	NPC238457
Remote Similarity	0.6622	NPC242923
Remote Similarity	0.6598	NPC171393
Remote Similarity	0.6598	NPC295452
Remote Similarity	0.6596	NPC116622
Remote Similarity	0.6582	NPC220852
Remote Similarity	0.6579	NPC62995
Remote Similarity	0.6577	NPC314648
Remote Similarity	0.6561	NPC57398
Remote Similarity	0.6542	NPC175474
Remote Similarity	0.6532	NPC165599
Remote Similarity	0.653	NPC474916
Remote Similarity	0.653	NPC472284
Remote Similarity	0.653	NPC50503
Remote Similarity	0.6518	NPC244741
Remote Similarity	0.6511	NPC323244
Remote Similarity	0.6509	NPC207851
Remote Similarity	0.6507	NPC147983
Remote Similarity	0.6507	NPC326575
Remote Similarity	0.6507	NPC177996
Remote Similarity	0.6504	NPC314834
Remote Similarity	0.65	NPC285343
Remote Similarity	0.6493	NPC113626
Remote Similarity	0.6491	NPC54744
Remote Similarity	0.6482	NPC469975
Remote Similarity	0.6479	NPC472107
Remote Similarity	0.6479	NPC79062
Remote Similarity	0.6473	NPC158129
Remote Similarity	0.6473	NPC313345
Remote Similarity	0.6473	NPC313796
Remote Similarity	0.6473	NPC315638
Remote Similarity	0.6473	NPC314855
Remote Similarity	0.6471	NPC79129
Remote Similarity	0.6471	NPC81654
Remote Similarity	0.6471	NPC328924
Remote Similarity	0.6471	NPC195461
Remote Similarity	0.6471	NPC313985
Remote Similarity	0.6471	NPC249150
Remote Similarity	0.6471	NPC49196
Remote Similarity	0.6468	NPC280638
Remote Similarity	0.6444	NPC315545
Remote Similarity	0.6444	NPC314297
Remote Similarity	0.6438	NPC473317
Remote Similarity	0.6432	NPC28945
Remote Similarity	0.6422	NPC48317
Remote Similarity	0.6419	NPC234078
Remote Similarity	0.6419	NPC221100
Remote Similarity	0.6413	NPC476874
Remote Similarity	0.6411	NPC317054
Remote Similarity	0.6407	NPC312645
Remote Similarity	0.6406	NPC472097
Remote Similarity	0.6402	NPC476341
Remote Similarity	0.6402	NPC89987
Remote Similarity	0.6389	NPC472289
Remote Similarity	0.6385	NPC143533
Remote Similarity	0.6383	NPC64216
Remote Similarity	0.6381	NPC472122
Remote Similarity	0.6381	NPC24594
Remote Similarity	0.638	NPC149708
Remote Similarity	0.638	NPC52557
Remote Similarity	0.6379	NPC281049
Remote Similarity	0.6377	NPC477633
Remote Similarity	0.6372	NPC243850
Remote Similarity	0.6372	NPC90415
Remote Similarity	0.6372	NPC478077
Remote Similarity	0.6371	NPC244536
Remote Similarity	0.6371	NPC187145
Remote Similarity	0.636	NPC14288
Remote Similarity	0.6356	NPC125597
Remote Similarity	0.6356	NPC473376
Remote Similarity	0.6355	NPC472119
Remote Similarity	0.6355	NPC470003
Remote Similarity	0.6352	NPC315804
Remote Similarity	0.6352	NPC313804
Remote Similarity	0.6349	NPC158055
Remote Similarity	0.6348	NPC89508
Remote Similarity	0.6338	NPC314394
Remote Similarity	0.6338	NPC477891
Remote Similarity	0.6333	NPC54803
Remote Similarity	0.6333	NPC321592
Remote Similarity	0.6332	NPC320968
Remote Similarity	0.6329	NPC319232
Remote Similarity	0.6329	NPC214142
Remote Similarity	0.6329	NPC24370
Remote Similarity	0.6327	NPC472287
Remote Similarity	0.6327	NPC472286
Remote Similarity	0.6324	NPC74619
Remote Similarity	0.6323	NPC199851
Remote Similarity	0.6323	NPC128265
Remote Similarity	0.6323	NPC254240
Remote Similarity	0.6323	NPC312870
Remote Similarity	0.6323	NPC294909
Remote Similarity	0.6318	NPC223409
Remote Similarity	0.6318	NPC69843
Remote Similarity	0.6318	NPC322135
Remote Similarity	0.6316	NPC105758
Remote Similarity	0.6316	NPC476686
Remote Similarity	0.6316	NPC478158
Remote Similarity	0.6316	NPC476688
Remote Similarity	0.6308	NPC472104
Remote Similarity	0.6303	NPC261251
Remote Similarity	0.6301	NPC471448
Remote Similarity	0.6295	NPC314882
Remote Similarity	0.6291	NPC187827
Remote Similarity	0.6291	NPC472105
Remote Similarity	0.629	NPC245916
Remote Similarity	0.6286	NPC208060
Remote Similarity	0.6282	NPC308906
Remote Similarity	0.6281	NPC263937
Remote Similarity	0.6281	NPC94428
Remote Similarity	0.6279	NPC258480
Remote Similarity	0.6279	NPC203635
Remote Similarity	0.6278	NPC241024
Remote Similarity	0.6277	NPC282247
Remote Similarity	0.6277	NPC229348
Remote Similarity	0.6276	NPC100547
Remote Similarity	0.6274	NPC234987
Remote Similarity	0.6266	NPC472285
Remote Similarity	0.6262	NPC144114
Remote Similarity	0.6261	NPC141454
Remote Similarity	0.6256	NPC117244
Remote Similarity	0.6256	NPC473763
Remote Similarity	0.6255	NPC57453
Remote Similarity	0.625	NPC241025
Remote Similarity	0.625	NPC95240
Remote Similarity	0.6245	NPC162860
Remote Similarity	0.6244	NPC256268
Remote Similarity	0.6244	NPC133261
Remote Similarity	0.6244	NPC289299
Remote Similarity	0.6244	NPC57994
Remote Similarity	0.624	NPC472067
Remote Similarity	0.624	NPC472031
Remote Similarity	0.624	NPC472066
Remote Similarity	0.6239	NPC75544
Remote Similarity	0.6234	NPC124920
Remote Similarity	0.6234	NPC304307
Remote Similarity	0.6234	NPC34580
Remote Similarity	0.6234	NPC75634
Remote Similarity	0.6234	NPC118559
Remote Similarity	0.6233	NPC48938
Remote Similarity	0.6233	NPC472109
Remote Similarity	0.6233	NPC243058
Remote Similarity	0.6233	NPC472110
Remote Similarity	0.6228	NPC53344
Remote Similarity	0.6227	NPC55493
Remote Similarity	0.6226	NPC134586
Remote Similarity	0.6223	NPC471192
Remote Similarity	0.6223	NPC476114
Remote Similarity	0.6221	NPC62749
Remote Similarity	0.6221	NPC66210
Remote Similarity	0.622	NPC278874
Remote Similarity	0.6217	NPC234999
Remote Similarity	0.6215	NPC24864
Remote Similarity	0.6213	NPC136924
Remote Similarity	0.6211	NPC472259
Remote Similarity	0.6211	NPC470500
Remote Similarity	0.6198	NPC477634
Remote Similarity	0.6197	NPC219848
Remote Similarity	0.6197	NPC217372
Remote Similarity	0.6197	NPC15573
Remote Similarity	0.6197	NPC211997
Remote Similarity	0.6197	NPC183662
Remote Similarity	0.6196	NPC478006
Remote Similarity	0.618	NPC478157
Remote Similarity	0.618	NPC477979
Remote Similarity	0.6175	NPC62510
Remote Similarity	0.6173	NPC323752
Remote Similarity	0.6173	NPC284888
Remote Similarity	0.6168	NPC219336
Remote Similarity	0.6167	NPC476115
Remote Similarity	0.6167	NPC476491
Remote Similarity	0.6164	NPC230805
Remote Similarity	0.6164	NPC244856
Remote Similarity	0.6164	NPC111732
Remote Similarity	0.6161	NPC212213
Remote Similarity	0.616	NPC107836
Remote Similarity	0.6157	NPC63109
Remote Similarity	0.6157	NPC475969
Remote Similarity	0.6157	NPC54420
Remote Similarity	0.6157	NPC475859
Remote Similarity	0.6157	NPC474877
Remote Similarity	0.6154	NPC74969
Remote Similarity	0.615	NPC475506
Remote Similarity	0.6147	NPC5145
Remote Similarity	0.6144	NPC52254
Remote Similarity	0.6143	NPC472116
Remote Similarity	0.6134	NPC46970

Drug Structure

NPD6763 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 -5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -4.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.9316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6269 -3.6542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4459 -5.3767 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 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.2841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 1.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 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 2.8025 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -3.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -6.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -5.4813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -4.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 10 1 1 0 0 0 21 33 1 0 0 0 0 22 13 1 1 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 30 2 3 0 0 0 27 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 M CHG 1 36 -1 M END $$$$

External Identifiers

TTD	DIB012460
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.20
ALogP	-1.5851
MLogP	3.33
XLogP	3.783
HDA	8
HBD	3
Rotatable Bonds	18
TPSA	131
RO5 Violation	1