NPASS drugs

Drug Information

Drug ID:	NPD6829
Drug Name:	Azd-1775
Molecular Formula:	C27H32N8O2
Canonical SMILES:	C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
Standard InCHI:	InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
Standard InCHIKey:	BKWJAKQVGHWELA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6829

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	405
0.1-0.2	3626
0.2-0.3	11321
0.3-0.4	11333
0.4-0.5	1821
0.5-0.6	1873
0.6-0.7	507
0.7-0.8	4
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	0.708	NPC153980
Intermediate Similarity	0.708	NPC6865
Intermediate Similarity	0.7056	NPC472289
Intermediate Similarity	0.7035	NPC72956
Remote Similarity	0.6987	NPC471192
Remote Similarity	0.6974	NPC282247
Remote Similarity	0.693	NPC471194
Remote Similarity	0.693	NPC471193
Remote Similarity	0.693	NPC471603
Remote Similarity	0.6923	NPC130570
Remote Similarity	0.692	NPC116622
Remote Similarity	0.6913	NPC147983
Remote Similarity	0.6913	NPC177996
Remote Similarity	0.6835	NPC107160
Remote Similarity	0.6812	NPC54981
Remote Similarity	0.6784	NPC243850
Remote Similarity	0.6778	NPC69843
Remote Similarity	0.6777	NPC317054
Remote Similarity	0.6777	NPC477549
Remote Similarity	0.6766	NPC474896
Remote Similarity	0.6759	NPC74619
Remote Similarity	0.6737	NPC31097
Remote Similarity	0.6728	NPC94752
Remote Similarity	0.6728	NPC135601
Remote Similarity	0.6728	NPC17273
Remote Similarity	0.6728	NPC141612
Remote Similarity	0.6726	NPC212213
Remote Similarity	0.6726	NPC265576
Remote Similarity	0.6723	NPC272174
Remote Similarity	0.6723	NPC103687
Remote Similarity	0.6723	NPC132631
Remote Similarity	0.6707	NPC295452
Remote Similarity	0.6707	NPC171393
Remote Similarity	0.6695	NPC476491
Remote Similarity	0.6695	NPC62995
Remote Similarity	0.6681	NPC71238
Remote Similarity	0.6681	NPC116555
Remote Similarity	0.6667	NPC220851
Remote Similarity	0.6654	NPC63109
Remote Similarity	0.6652	NPC474916
Remote Similarity	0.6634	NPC120070
Remote Similarity	0.6625	NPC323244
Remote Similarity	0.6623	NPC472259
Remote Similarity	0.6598	NPC156003
Remote Similarity	0.6596	NPC267811
Remote Similarity	0.6596	NPC469727
Remote Similarity	0.6595	NPC242923
Remote Similarity	0.6594	NPC475288
Remote Similarity	0.6594	NPC471191
Remote Similarity	0.659	NPC48938
Remote Similarity	0.6589	NPC203754
Remote Similarity	0.6589	NPC150048
Remote Similarity	0.6584	NPC328924
Remote Similarity	0.6578	NPC239954
Remote Similarity	0.6574	NPC16659
Remote Similarity	0.6574	NPC314281
Remote Similarity	0.6574	NPC40530
Remote Similarity	0.657	NPC470730
Remote Similarity	0.657	NPC477175
Remote Similarity	0.6565	NPC470786
Remote Similarity	0.6565	NPC471155
Remote Similarity	0.656	NPC21429
Remote Similarity	0.6556	NPC186351
Remote Similarity	0.655	NPC473376
Remote Similarity	0.6547	NPC198673
Remote Similarity	0.6543	NPC475859
Remote Similarity	0.6543	NPC475969
Remote Similarity	0.654	NPC250178
Remote Similarity	0.6537	NPC270241
Remote Similarity	0.6528	NPC265710
Remote Similarity	0.6527	NPC327095
Remote Similarity	0.6527	NPC312942
Remote Similarity	0.6524	NPC476446
Remote Similarity	0.6524	NPC78375
Remote Similarity	0.6524	NPC320968
Remote Similarity	0.6524	NPC469813
Remote Similarity	0.6522	NPC225400
Remote Similarity	0.6516	NPC165743
Remote Similarity	0.6516	NPC213629
Remote Similarity	0.6504	NPC168911
Remote Similarity	0.65	NPC64216
Remote Similarity	0.65	NPC229893
Remote Similarity	0.65	NPC476817
Remote Similarity	0.65	NPC40455
Remote Similarity	0.6498	NPC473310
Remote Similarity	0.6494	NPC473362
Remote Similarity	0.6494	NPC166492
Remote Similarity	0.6494	NPC472538
Remote Similarity	0.6491	NPC471944
Remote Similarity	0.6484	NPC228835
Remote Similarity	0.6483	NPC470731
Remote Similarity	0.6479	NPC164664
Remote Similarity	0.6475	NPC21461
Remote Similarity	0.6463	NPC57398
Remote Similarity	0.6462	NPC49217
Remote Similarity	0.6461	NPC297862
Remote Similarity	0.6457	NPC117244
Remote Similarity	0.6457	NPC473763
Remote Similarity	0.6456	NPC27041
Remote Similarity	0.6446	NPC2497
Remote Similarity	0.6445	NPC162268
Remote Similarity	0.644	NPC39092
Remote Similarity	0.6434	NPC326363
Remote Similarity	0.6432	NPC470499
Remote Similarity	0.6429	NPC469717
Remote Similarity	0.6422	NPC24864
Remote Similarity	0.6421	NPC477633
Remote Similarity	0.642	NPC257851
Remote Similarity	0.6416	NPC470787
Remote Similarity	0.6416	NPC472539
Remote Similarity	0.6416	NPC472540
Remote Similarity	0.6414	NPC322064
Remote Similarity	0.6411	NPC28945
Remote Similarity	0.6411	NPC184225
Remote Similarity	0.6409	NPC467063
Remote Similarity	0.6406	NPC240088
Remote Similarity	0.6406	NPC473380
Remote Similarity	0.6405	NPC19170
Remote Similarity	0.6398	NPC54744
Remote Similarity	0.6397	NPC325976
Remote Similarity	0.6395	NPC477111
Remote Similarity	0.6395	NPC266249
Remote Similarity	0.6393	NPC477891
Remote Similarity	0.6391	NPC211813
Remote Similarity	0.6391	NPC328596
Remote Similarity	0.6391	NPC328318
Remote Similarity	0.6388	NPC472541
Remote Similarity	0.6388	NPC472542
Remote Similarity	0.6387	NPC304926
Remote Similarity	0.6387	NPC238945
Remote Similarity	0.6387	NPC476041
Remote Similarity	0.6384	NPC210123
Remote Similarity	0.6382	NPC89987
Remote Similarity	0.6379	NPC319232
Remote Similarity	0.6379	NPC24370
Remote Similarity	0.6376	NPC11126
Remote Similarity	0.6372	NPC105758
Remote Similarity	0.6372	NPC476686
Remote Similarity	0.6372	NPC476688
Remote Similarity	0.6371	NPC250835
Remote Similarity	0.6371	NPC150447
Remote Similarity	0.6368	NPC478184
Remote Similarity	0.6368	NPC478182
Remote Similarity	0.6367	NPC477176
Remote Similarity	0.6367	NPC470729
Remote Similarity	0.6364	NPC53144
Remote Similarity	0.6364	NPC317701
Remote Similarity	0.6364	NPC200836
Remote Similarity	0.636	NPC473640
Remote Similarity	0.636	NPC171317
Remote Similarity	0.6356	NPC324149
Remote Similarity	0.6355	NPC278874
Remote Similarity	0.6352	NPC6215
Remote Similarity	0.6352	NPC157931
Remote Similarity	0.6351	NPC478077
Remote Similarity	0.6349	NPC473317
Remote Similarity	0.6348	NPC300183
Remote Similarity	0.6348	NPC475506
Remote Similarity	0.6343	NPC208060
Remote Similarity	0.6342	NPC314882
Remote Similarity	0.6341	NPC477112
Remote Similarity	0.6341	NPC474877
Remote Similarity	0.6341	NPC477177
Remote Similarity	0.634	NPC123839
Remote Similarity	0.6336	NPC470500
Remote Similarity	0.6336	NPC475070
Remote Similarity	0.6335	NPC284678
Remote Similarity	0.6335	NPC285923
Remote Similarity	0.6333	NPC212742
Remote Similarity	0.6332	NPC100321
Remote Similarity	0.6332	NPC192674
Remote Similarity	0.6332	NPC293917
Remote Similarity	0.6331	NPC158055
Remote Similarity	0.633	NPC77101
Remote Similarity	0.6327	NPC66777
Remote Similarity	0.6327	NPC471762
Remote Similarity	0.6323	NPC278434
Remote Similarity	0.6323	NPC17059
Remote Similarity	0.632	NPC41679
Remote Similarity	0.632	NPC155143
Remote Similarity	0.6318	NPC144114
Remote Similarity	0.6316	NPC473814
Remote Similarity	0.6316	NPC78767
Remote Similarity	0.6313	NPC469938
Remote Similarity	0.6309	NPC317373
Remote Similarity	0.6308	NPC478006
Remote Similarity	0.6306	NPC15102
Remote Similarity	0.6306	NPC311282
Remote Similarity	0.6303	NPC478157
Remote Similarity	0.6301	NPC115595
Remote Similarity	0.63	NPC93390
Remote Similarity	0.6298	NPC162860
Remote Similarity	0.6295	NPC477861
Remote Similarity	0.6293	NPC295548
Remote Similarity	0.6292	NPC281049
Remote Similarity	0.629	NPC63279
Remote Similarity	0.6288	NPC315467
Remote Similarity	0.6282	NPC54420
Remote Similarity	0.628	NPC282531
Remote Similarity	0.6276	NPC470732

Drug Structure

NPD6829 OpenBabel08211710072D 39 43 0 0 0 0 0 0 0 0999 V2000 -2.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 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 6.2701 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 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 -2.3794 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -3.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 30 2 0 0 0 0 23 30 1 0 0 0 0 23 35 1 0 0 0 0 24 31 2 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 25 36 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 37 1 0 0 0 0 29 38 1 0 0 0 0 34 35 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000569
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24856436
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.26
ALogP	-0.014
MLogP	3.33
XLogP	2.929
HDA	10
HBD	2
Rotatable Bonds	11
TPSA	100.96
RO5 Violation	0