NPASS drugs

Drug Information

Drug ID:	NPD6282
Drug Name:	PF-4629991
Molecular Formula:	C25H29N3O3
Canonical SMILES:	CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)[C@H](N[C@@H]1C[C@@H](C1)C(=O)O)C)C
Standard InCHI:	InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21-,22+/m1/s1
Standard InCHIKey:	JRZJZOSWCNBQFS-HVETUWLQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6282

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	302
0.1-0.2	1907
0.2-0.3	9344
0.3-0.4	8286
0.4-0.5	8258
0.5-0.6	2429
0.6-0.7	362
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	0.729	NPC243850
Intermediate Similarity	0.7162	NPC48317
Remote Similarity	0.6957	NPC116622
Remote Similarity	0.6951	NPC62995
Remote Similarity	0.6808	NPC45850
Remote Similarity	0.6667	NPC471944
Remote Similarity	0.6624	NPC208898
Remote Similarity	0.6623	NPC220851
Remote Similarity	0.6603	NPC271792
Remote Similarity	0.6598	NPC171393
Remote Similarity	0.6598	NPC295452
Remote Similarity	0.6592	NPC270918
Remote Similarity	0.6581	NPC157931
Remote Similarity	0.658	NPC473317
Remote Similarity	0.6579	NPC322064
Remote Similarity	0.6573	NPC278434
Remote Similarity	0.6571	NPC51854
Remote Similarity	0.6567	NPC471615
Remote Similarity	0.6564	NPC207866
Remote Similarity	0.6546	NPC63109
Remote Similarity	0.6542	NPC183805
Remote Similarity	0.6531	NPC9729
Remote Similarity	0.6524	NPC130570
Remote Similarity	0.652	NPC6865
Remote Similarity	0.652	NPC110182
Remote Similarity	0.652	NPC153980
Remote Similarity	0.652	NPC74619
Remote Similarity	0.6511	NPC323244
Remote Similarity	0.6511	NPC257851
Remote Similarity	0.6496	NPC125597
Remote Similarity	0.6493	NPC477891
Remote Similarity	0.649	NPC303225
Remote Similarity	0.6483	NPC471762
Remote Similarity	0.6476	NPC72956
Remote Similarity	0.6473	NPC471191
Remote Similarity	0.6468	NPC276517
Remote Similarity	0.6466	NPC272174
Remote Similarity	0.6457	NPC476098
Remote Similarity	0.6435	NPC469928
Remote Similarity	0.6432	NPC285923
Remote Similarity	0.6422	NPC269270
Remote Similarity	0.6419	NPC282247
Remote Similarity	0.6416	NPC39679
Remote Similarity	0.6409	NPC473814
Remote Similarity	0.6409	NPC78767
Remote Similarity	0.6406	NPC138370
Remote Similarity	0.6402	NPC328924
Remote Similarity	0.6402	NPC282103
Remote Similarity	0.64	NPC175602
Remote Similarity	0.6398	NPC319232
Remote Similarity	0.6398	NPC164340
Remote Similarity	0.6398	NPC24370
Remote Similarity	0.6396	NPC315491
Remote Similarity	0.6396	NPC45459
Remote Similarity	0.6396	NPC213308
Remote Similarity	0.6395	NPC14686
Remote Similarity	0.6395	NPC276657
Remote Similarity	0.6394	NPC476688
Remote Similarity	0.6394	NPC476686
Remote Similarity	0.6394	NPC105758
Remote Similarity	0.6388	NPC61038
Remote Similarity	0.638	NPC306376
Remote Similarity	0.6379	NPC264285
Remote Similarity	0.6376	NPC471603
Remote Similarity	0.6376	NPC471193
Remote Similarity	0.6376	NPC471194
Remote Similarity	0.6372	NPC160381
Remote Similarity	0.6372	NPC194040
Remote Similarity	0.6372	NPC471155
Remote Similarity	0.6372	NPC472538
Remote Similarity	0.6371	NPC187145
Remote Similarity	0.6368	NPC474896
Remote Similarity	0.6364	NPC208060
Remote Similarity	0.6364	NPC177996
Remote Similarity	0.6364	NPC330009
Remote Similarity	0.6364	NPC147983
Remote Similarity	0.6364	NPC471192
Remote Similarity	0.6364	NPC28945
Remote Similarity	0.6359	NPC83111
Remote Similarity	0.6356	NPC473376
Remote Similarity	0.6352	NPC74360
Remote Similarity	0.6345	NPC66777
Remote Similarity	0.6344	NPC270241
Remote Similarity	0.634	NPC31097
Remote Similarity	0.634	NPC478141
Remote Similarity	0.6335	NPC141454
Remote Similarity	0.6335	NPC74153
Remote Similarity	0.6332	NPC9894
Remote Similarity	0.6332	NPC87413
Remote Similarity	0.6329	NPC214142
Remote Similarity	0.6327	NPC300156
Remote Similarity	0.6327	NPC225400
Remote Similarity	0.6321	NPC213468
Remote Similarity	0.6318	NPC93390
Remote Similarity	0.6313	NPC44354
Remote Similarity	0.6308	NPC243058
Remote Similarity	0.6307	NPC284888
Remote Similarity	0.6306	NPC131887
Remote Similarity	0.6303	NPC304307
Remote Similarity	0.6303	NPC34580
Remote Similarity	0.6303	NPC124920
Remote Similarity	0.6303	NPC261251
Remote Similarity	0.6303	NPC118559
Remote Similarity	0.6301	NPC471448
Remote Similarity	0.63	NPC470786
Remote Similarity	0.6298	NPC278874
Remote Similarity	0.6296	NPC17273
Remote Similarity	0.6296	NPC141612
Remote Similarity	0.6296	NPC135601
Remote Similarity	0.6296	NPC184225
Remote Similarity	0.6295	NPC314882
Remote Similarity	0.6293	NPC74969
Remote Similarity	0.6288	NPC303951
Remote Similarity	0.6279	NPC21429
Remote Similarity	0.6276	NPC100547
Remote Similarity	0.6276	NPC315822
Remote Similarity	0.6272	NPC171787
Remote Similarity	0.6271	NPC16352
Remote Similarity	0.6267	NPC254762
Remote Similarity	0.6262	NPC144114
Remote Similarity	0.6261	NPC156704
Remote Similarity	0.6261	NPC82370
Remote Similarity	0.6261	NPC23294
Remote Similarity	0.6255	NPC323969
Remote Similarity	0.6255	NPC471536
Remote Similarity	0.6255	NPC472099
Remote Similarity	0.625	NPC223409
Remote Similarity	0.625	NPC322135
Remote Similarity	0.625	NPC118228
Remote Similarity	0.625	NPC477979
Remote Similarity	0.625	NPC95240
Remote Similarity	0.624	NPC323752
Remote Similarity	0.624	NPC220852
Remote Similarity	0.6234	NPC219087
Remote Similarity	0.6233	NPC474916
Remote Similarity	0.6233	NPC470205
Remote Similarity	0.623	NPC15801
Remote Similarity	0.6228	NPC4687
Remote Similarity	0.6228	NPC321428
Remote Similarity	0.6228	NPC53344
Remote Similarity	0.6227	NPC56170
Remote Similarity	0.6226	NPC84347
Remote Similarity	0.6224	NPC14288
Remote Similarity	0.6223	NPC3207
Remote Similarity	0.6222	NPC300183
Remote Similarity	0.6221	NPC90415
Remote Similarity	0.6221	NPC77101
Remote Similarity	0.6217	NPC309845
Remote Similarity	0.6216	NPC11445
Remote Similarity	0.6215	NPC88110
Remote Similarity	0.6215	NPC181081
Remote Similarity	0.6214	NPC322644
Remote Similarity	0.6208	NPC194740
Remote Similarity	0.6204	NPC203635
Remote Similarity	0.6201	NPC71238
Remote Similarity	0.6199	NPC473821
Remote Similarity	0.6198	NPC321592
Remote Similarity	0.6198	NPC54803
Remote Similarity	0.6197	NPC27041
Remote Similarity	0.6197	NPC246658
Remote Similarity	0.6197	NPC111275
Remote Similarity	0.6196	NPC478006
Remote Similarity	0.6188	NPC227582
Remote Similarity	0.6188	NPC90229
Remote Similarity	0.6183	NPC326363
Remote Similarity	0.6176	NPC51388
Remote Similarity	0.6173	NPC323198
Remote Similarity	0.6172	NPC41717
Remote Similarity	0.6171	NPC195239
Remote Similarity	0.6171	NPC157828
Remote Similarity	0.6171	NPC146724
Remote Similarity	0.617	NPC96321
Remote Similarity	0.617	NPC184408
Remote Similarity	0.6168	NPC219336
Remote Similarity	0.6167	NPC165599
Remote Similarity	0.6167	NPC98715
Remote Similarity	0.6164	NPC221873
Remote Similarity	0.6164	NPC321708
Remote Similarity	0.6163	NPC285343
Remote Similarity	0.6163	NPC477587
Remote Similarity	0.6163	NPC477589
Remote Similarity	0.6161	NPC102008
Remote Similarity	0.6161	NPC67288
Remote Similarity	0.6157	NPC193238
Remote Similarity	0.6157	NPC283117
Remote Similarity	0.6157	NPC183777
Remote Similarity	0.6154	NPC148183
Remote Similarity	0.6154	NPC472292
Remote Similarity	0.6154	NPC152768
Remote Similarity	0.6154	NPC99666
Remote Similarity	0.615	NPC267885
Remote Similarity	0.6148	NPC245055
Remote Similarity	0.6148	NPC33064
Remote Similarity	0.6147	NPC94752
Remote Similarity	0.6147	NPC124086
Remote Similarity	0.6143	NPC245916
Remote Similarity	0.6143	NPC472293
Remote Similarity	0.6138	NPC82472
Remote Similarity	0.6137	NPC31700
Remote Similarity	0.6137	NPC54744

Drug Structure

NPD6282 OpenBabel08211709092D 33 36 0 0 1 0 0 0 0 0999 V2000 9.3982 -8.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0152 -7.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 -7.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 -5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -7.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -5.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6691 -6.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0275 -7.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.6730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6815 -6.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -6.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2767 -5.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -6.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 -6.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -6.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 3 1 1 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.22
ALogP	0.3968
MLogP	3.55
XLogP	7.193
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	88.25
RO5 Violation	1