NPASS drugs

Drug Information

Drug ID:	NPD7323
Drug Name:	AZD-8848
Molecular Formula:	C29H43N7O5
Canonical SMILES:	CCCCOc1nc(N)c2c(n1)n(CCCN(Cc1cccc(c1)CC(=O)OC)CCCN1CCOCC1)c(n2)O
Standard InCHI:	InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
Standard InCHIKey:	FEFIBEHSXLKJGI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7323

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	237
0.1-0.2	1339
0.2-0.3	8719
0.3-0.4	14910
0.4-0.5	3030
0.5-0.6	2287
0.6-0.7	366
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	0.7248	NPC250178
Intermediate Similarity	0.7156	NPC160666
Remote Similarity	0.6985	NPC317054
Remote Similarity	0.6913	NPC158055
Remote Similarity	0.6823	NPC469975
Remote Similarity	0.6812	NPC116622
Remote Similarity	0.6798	NPC107160
Remote Similarity	0.6783	NPC21461
Remote Similarity	0.678	NPC143533
Remote Similarity	0.6748	NPC472119
Remote Similarity	0.6743	NPC243850
Remote Similarity	0.6731	NPC472323
Remote Similarity	0.6715	NPC476341
Remote Similarity	0.6684	NPC472832
Remote Similarity	0.6684	NPC18308
Remote Similarity	0.6683	NPC473585
Remote Similarity	0.6667	NPC54537
Remote Similarity	0.6667	NPC115595
Remote Similarity	0.6667	NPC295452
Remote Similarity	0.6667	NPC171393
Remote Similarity	0.6653	NPC150447
Remote Similarity	0.6649	NPC472834
Remote Similarity	0.6637	NPC54744
Remote Similarity	0.6637	NPC48317
Remote Similarity	0.6635	NPC265111
Remote Similarity	0.6619	NPC175474
Remote Similarity	0.6615	NPC472833
Remote Similarity	0.6602	NPC15840
Remote Similarity	0.6592	NPC318299
Remote Similarity	0.6589	NPC245916
Remote Similarity	0.6582	NPC476219
Remote Similarity	0.6569	NPC469938
Remote Similarity	0.6562	NPC317752
Remote Similarity	0.6557	NPC472097
Remote Similarity	0.6542	NPC57994
Remote Similarity	0.6542	NPC289299
Remote Similarity	0.6533	NPC477979
Remote Similarity	0.6533	NPC478157
Remote Similarity	0.6524	NPC69843
Remote Similarity	0.6522	NPC469896
Remote Similarity	0.6512	NPC472116
Remote Similarity	0.6509	NPC329858
Remote Similarity	0.6509	NPC314333
Remote Similarity	0.6502	NPC123839
Remote Similarity	0.65	NPC473376
Remote Similarity	0.6484	NPC57398
Remote Similarity	0.6481	NPC33949
Remote Similarity	0.6476	NPC79062
Remote Similarity	0.6476	NPC472107
Remote Similarity	0.6468	NPC79129
Remote Similarity	0.6468	NPC81654
Remote Similarity	0.6468	NPC195461
Remote Similarity	0.6468	NPC313985
Remote Similarity	0.6468	NPC49196
Remote Similarity	0.6468	NPC249150
Remote Similarity	0.6462	NPC472289
Remote Similarity	0.6462	NPC196251
Remote Similarity	0.6462	NPC63199
Remote Similarity	0.6462	NPC111602
Remote Similarity	0.6462	NPC102338
Remote Similarity	0.6459	NPC472104
Remote Similarity	0.6457	NPC478158
Remote Similarity	0.6452	NPC474916
Remote Similarity	0.6452	NPC52557
Remote Similarity	0.645	NPC64216
Remote Similarity	0.6447	NPC281049
Remote Similarity	0.6445	NPC66210
Remote Similarity	0.6444	NPC118940
Remote Similarity	0.6444	NPC471603
Remote Similarity	0.6432	NPC147983
Remote Similarity	0.6432	NPC177996
Remote Similarity	0.6429	NPC258480
Remote Similarity	0.6429	NPC24589
Remote Similarity	0.642	NPC472068
Remote Similarity	0.6416	NPC282247
Remote Similarity	0.6413	NPC71238
Remote Similarity	0.6413	NPC266249
Remote Similarity	0.6411	NPC477891
Remote Similarity	0.6409	NPC5802
Remote Similarity	0.6404	NPC312645
Remote Similarity	0.6404	NPC238945
Remote Similarity	0.6398	NPC89987
Remote Similarity	0.6396	NPC277350
Remote Similarity	0.6396	NPC238457
Remote Similarity	0.6394	NPC219336
Remote Similarity	0.6389	NPC280638
Remote Similarity	0.6386	NPC74619
Remote Similarity	0.638	NPC157821
Remote Similarity	0.6376	NPC50503
Remote Similarity	0.6372	NPC55493
Remote Similarity	0.6368	NPC323244
Remote Similarity	0.6368	NPC62749
Remote Similarity	0.6367	NPC472066
Remote Similarity	0.6367	NPC472031
Remote Similarity	0.6367	NPC472067
Remote Similarity	0.6364	NPC276373
Remote Similarity	0.6359	NPC208060
Remote Similarity	0.6354	NPC476521
Remote Similarity	0.6351	NPC327592
Remote Similarity	0.6347	NPC241024
Remote Similarity	0.6346	NPC15573
Remote Similarity	0.6346	NPC217372
Remote Similarity	0.6346	NPC183662
Remote Similarity	0.6344	NPC221100
Remote Similarity	0.6344	NPC234078
Remote Similarity	0.6339	NPC116555
Remote Similarity	0.6338	NPC313514
Remote Similarity	0.6338	NPC254762
Remote Similarity	0.6338	NPC282458
Remote Similarity	0.6338	NPC78941
Remote Similarity	0.6335	NPC476433
Remote Similarity	0.6335	NPC476874
Remote Similarity	0.6335	NPC476528
Remote Similarity	0.6335	NPC162730
Remote Similarity	0.6335	NPC193761
Remote Similarity	0.6332	NPC267811
Remote Similarity	0.6332	NPC476297
Remote Similarity	0.633	NPC141454
Remote Similarity	0.6327	NPC54981
Remote Similarity	0.6327	NPC242923
Remote Similarity	0.6326	NPC117244
Remote Similarity	0.6326	NPC473763
Remote Similarity	0.6323	NPC317373
Remote Similarity	0.6318	NPC214428
Remote Similarity	0.6316	NPC50511
Remote Similarity	0.6311	NPC105758
Remote Similarity	0.6311	NPC472070
Remote Similarity	0.6311	NPC476686
Remote Similarity	0.6311	NPC476688
Remote Similarity	0.6309	NPC130570
Remote Similarity	0.6306	NPC165599
Remote Similarity	0.6303	NPC472109
Remote Similarity	0.6303	NPC472110
Remote Similarity	0.6302	NPC474986
Remote Similarity	0.6302	NPC476013
Remote Similarity	0.6302	NPC476522
Remote Similarity	0.6301	NPC102008
Remote Similarity	0.63	NPC475778
Remote Similarity	0.63	NPC6865
Remote Similarity	0.63	NPC153980
Remote Similarity	0.6298	NPC24594
Remote Similarity	0.6298	NPC472122
Remote Similarity	0.6298	NPC476491
Remote Similarity	0.6298	NPC475258
Remote Similarity	0.6298	NPC187145
Remote Similarity	0.6296	NPC472113
Remote Similarity	0.6295	NPC477065
Remote Similarity	0.6293	NPC290959
Remote Similarity	0.6293	NPC278874
Remote Similarity	0.6291	NPC17273
Remote Similarity	0.6291	NPC141612
Remote Similarity	0.6291	NPC135601
Remote Similarity	0.6291	NPC478077
Remote Similarity	0.6289	NPC476408
Remote Similarity	0.6288	NPC471192
Remote Similarity	0.6283	NPC234999
Remote Similarity	0.6279	NPC472112
Remote Similarity	0.6274	NPC285923
Remote Similarity	0.6273	NPC81535
Remote Similarity	0.6272	NPC89508
Remote Similarity	0.6268	NPC234987
Remote Similarity	0.6266	NPC253987
Remote Similarity	0.6263	NPC296437
Remote Similarity	0.6261	NPC328596
Remote Similarity	0.6261	NPC328924
Remote Similarity	0.6261	NPC328318
Remote Similarity	0.6261	NPC474116
Remote Similarity	0.6256	NPC113626
Remote Similarity	0.6256	NPC144114
Remote Similarity	0.6256	NPC72956
Remote Similarity	0.6255	NPC475338
Remote Similarity	0.6255	NPC2497
Remote Similarity	0.6255	NPC909
Remote Similarity	0.625	NPC120070
Remote Similarity	0.625	NPC471191
Remote Similarity	0.6244	NPC56233
Remote Similarity	0.6244	NPC114209
Remote Similarity	0.6238	NPC133261
Remote Similarity	0.6235	NPC51854
Remote Similarity	0.6234	NPC473310
Remote Similarity	0.623	NPC470266
Remote Similarity	0.6229	NPC186351
Remote Similarity	0.6227	NPC212213
Remote Similarity	0.6227	NPC239954
Remote Similarity	0.6225	NPC314882
Remote Similarity	0.6222	NPC244741
Remote Similarity	0.6218	NPC476520
Remote Similarity	0.6218	NPC475859
Remote Similarity	0.6218	NPC475969
Remote Similarity	0.6217	NPC62995
Remote Similarity	0.6216	NPC469308
Remote Similarity	0.6215	NPC90415
Remote Similarity	0.6214	NPC317430
Remote Similarity	0.6213	NPC125597
Remote Similarity	0.6209	NPC187827
Remote Similarity	0.6209	NPC472105
Remote Similarity	0.6207	NPC81229
Remote Similarity	0.6207	NPC52254
Remote Similarity	0.6207	NPC308906
Remote Similarity	0.6207	NPC255229

Drug Structure

NPD7323 OpenBabel08211711362D 44 47 0 0 0 0 0 0 0 0999 V2000 2.1496 4.2110 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 3.1278 4.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 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 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -1.7321 -1.0000 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 -6.0622 0.5000 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 3.4879 2.7247 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 2.5608 -0.1285 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 2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 2.5097 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -1.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 41 1 0 0 0 0 17 40 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 24 37 2 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 28 41 1 0 0 0 0 29 31 2 0 0 0 0 29 36 1 0 0 0 0 29 38 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008903
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.33
ALogP	-2.4175
MLogP	3.33
XLogP	2.777
HDA	10
HBD	2
Rotatable Bonds	21
TPSA	141.09
RO5 Violation	1