NPASS drugs

Drug Information

Drug ID:	NPD6761
Drug Name:	KW-3433
Molecular Formula:	C27H28N8
Canonical SMILES:	CCc1nc2c(n1Cc1ccc3c(c1)CCc1c(N3Cc3n[nH]nn3)cccc1)nc(cc2C)C
Standard InCHI:	InChI=1S/C27H28N8/c1-4-25-29-26-17(2)13-18(3)28-27(26)35(25)15-19-9-12-23-21(14-19)11-10-20-7-5-6-8-22(20)34(23)16-24-30-32-33-31-24/h5-9,12-14H,4,10-11,15-16H2,1-3H3,(H,30,31,32,33)
Standard InCHIKey:	UYPACPHDFFNXEF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6761

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	1019
0.1-0.2	11015
0.2-0.3	13300
0.3-0.4	2508
0.4-0.5	1601
0.5-0.6	1194
0.6-0.7	244
0.7-0.8	9
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	0.7857	NPC317054
Intermediate Similarity	0.7727	NPC476297
Intermediate Similarity	0.7528	NPC476219
Intermediate Similarity	0.7247	NPC114209
Intermediate Similarity	0.7178	NPC469308
Intermediate Similarity	0.7135	NPC470203
Intermediate Similarity	0.7081	NPC470204
Intermediate Similarity	0.7068	NPC280852
Intermediate Similarity	0.7005	NPC317105
Remote Similarity	0.6989	NPC229173
Remote Similarity	0.6944	NPC204141
Remote Similarity	0.6927	NPC471579
Remote Similarity	0.6902	NPC325903
Remote Similarity	0.6898	NPC122141
Remote Similarity	0.6888	NPC471609
Remote Similarity	0.6885	NPC40070
Remote Similarity	0.6878	NPC2165
Remote Similarity	0.6878	NPC195507
Remote Similarity	0.6868	NPC21605
Remote Similarity	0.6862	NPC225018
Remote Similarity	0.6845	NPC300238
Remote Similarity	0.6845	NPC475990
Remote Similarity	0.6845	NPC474880
Remote Similarity	0.6845	NPC221786
Remote Similarity	0.6836	NPC314102
Remote Similarity	0.6836	NPC251722
Remote Similarity	0.6833	NPC20144
Remote Similarity	0.6824	NPC122718
Remote Similarity	0.6816	NPC284635
Remote Similarity	0.6816	NPC115611
Remote Similarity	0.681	NPC116555
Remote Similarity	0.6778	NPC473868
Remote Similarity	0.6778	NPC63157
Remote Similarity	0.6776	NPC179787
Remote Similarity	0.6776	NPC201380
Remote Similarity	0.6776	NPC470111
Remote Similarity	0.6771	NPC474897
Remote Similarity	0.6739	NPC321911
Remote Similarity	0.6737	NPC478182
Remote Similarity	0.6723	NPC198988
Remote Similarity	0.6721	NPC63545
Remote Similarity	0.672	NPC215584
Remote Similarity	0.672	NPC44773
Remote Similarity	0.6713	NPC267811
Remote Similarity	0.6703	NPC53947
Remote Similarity	0.6685	NPC216159
Remote Similarity	0.6685	NPC469811
Remote Similarity	0.6683	NPC231536
Remote Similarity	0.6682	NPC471603
Remote Similarity	0.6667	NPC307191
Remote Similarity	0.6667	NPC88097
Remote Similarity	0.6667	NPC104483
Remote Similarity	0.663	NPC478186
Remote Similarity	0.663	NPC288838
Remote Similarity	0.6616	NPC16659
Remote Similarity	0.6614	NPC216643
Remote Similarity	0.6613	NPC33421
Remote Similarity	0.66	NPC108011
Remote Similarity	0.6596	NPC120070
Remote Similarity	0.6592	NPC325252
Remote Similarity	0.6588	NPC215519
Remote Similarity	0.6579	NPC293487
Remote Similarity	0.6579	NPC477591
Remote Similarity	0.6566	NPC265710
Remote Similarity	0.6562	NPC478184
Remote Similarity	0.6554	NPC179365
Remote Similarity	0.6554	NPC475450
Remote Similarity	0.6538	NPC2949
Remote Similarity	0.6538	NPC59084
Remote Similarity	0.6532	NPC130570
Remote Similarity	0.6526	NPC236711
Remote Similarity	0.6519	NPC169433
Remote Similarity	0.6517	NPC473930
Remote Similarity	0.6495	NPC478183
Remote Similarity	0.6492	NPC56765
Remote Similarity	0.6485	NPC476341
Remote Similarity	0.6477	NPC247987
Remote Similarity	0.6473	NPC2497
Remote Similarity	0.6471	NPC54102
Remote Similarity	0.6471	NPC162689
Remote Similarity	0.6464	NPC125746
Remote Similarity	0.6464	NPC150259
Remote Similarity	0.6441	NPC473587
Remote Similarity	0.6432	NPC240088
Remote Similarity	0.6432	NPC473380
Remote Similarity	0.6429	NPC91895
Remote Similarity	0.6429	NPC476528
Remote Similarity	0.6429	NPC476433
Remote Similarity	0.6425	NPC478185
Remote Similarity	0.6412	NPC81561
Remote Similarity	0.641	NPC56233
Remote Similarity	0.6406	NPC92796
Remote Similarity	0.6406	NPC135141
Remote Similarity	0.6404	NPC475428
Remote Similarity	0.6402	NPC469975
Remote Similarity	0.6402	NPC470233
Remote Similarity	0.6398	NPC470440
Remote Similarity	0.6396	NPC82331
Remote Similarity	0.6392	NPC90723
Remote Similarity	0.6384	NPC473762
Remote Similarity	0.6373	NPC81229
Remote Similarity	0.6373	NPC255229
Remote Similarity	0.6364	NPC143872
Remote Similarity	0.6364	NPC75999
Remote Similarity	0.6359	NPC476521
Remote Similarity	0.6353	NPC148140
Remote Similarity	0.6348	NPC158055
Remote Similarity	0.6345	NPC32534
Remote Similarity	0.6344	NPC244700
Remote Similarity	0.6343	NPC71238
Remote Similarity	0.6332	NPC935
Remote Similarity	0.6332	NPC267078
Remote Similarity	0.6332	NPC329688
Remote Similarity	0.6332	NPC189812
Remote Similarity	0.6327	NPC49217
Remote Similarity	0.6325	NPC39092
Remote Similarity	0.6321	NPC318065
Remote Similarity	0.6321	NPC6436
Remote Similarity	0.6321	NPC206819
Remote Similarity	0.6319	NPC218268
Remote Similarity	0.6313	NPC22079
Remote Similarity	0.6304	NPC474986
Remote Similarity	0.6304	NPC476013
Remote Similarity	0.6304	NPC476522
Remote Similarity	0.6304	NPC73767
Remote Similarity	0.6304	NPC474357
Remote Similarity	0.6304	NPC312092
Remote Similarity	0.6302	NPC51054
Remote Similarity	0.63	NPC474958
Remote Similarity	0.6298	NPC314058
Remote Similarity	0.6298	NPC316018
Remote Similarity	0.6293	NPC17273
Remote Similarity	0.6293	NPC141612
Remote Similarity	0.6293	NPC135601
Remote Similarity	0.629	NPC476408
Remote Similarity	0.6288	NPC470323
Remote Similarity	0.6283	NPC200743
Remote Similarity	0.6281	NPC208060
Remote Similarity	0.6281	NPC161861
Remote Similarity	0.6276	NPC274229
Remote Similarity	0.6275	NPC21429
Remote Similarity	0.6275	NPC472294
Remote Similarity	0.6273	NPC282247
Remote Similarity	0.6271	NPC250361
Remote Similarity	0.627	NPC469780
Remote Similarity	0.627	NPC469767
Remote Similarity	0.627	NPC469784
Remote Similarity	0.627	NPC469783
Remote Similarity	0.627	NPC469779
Remote Similarity	0.627	NPC469768
Remote Similarity	0.627	NPC469761
Remote Similarity	0.6268	NPC473178
Remote Similarity	0.6268	NPC326422
Remote Similarity	0.6264	NPC296437
Remote Similarity	0.6263	NPC97343
Remote Similarity	0.6257	NPC476566
Remote Similarity	0.6256	NPC54981
Remote Similarity	0.6256	NPC477891
Remote Similarity	0.6256	NPC194881
Remote Similarity	0.625	NPC297034
Remote Similarity	0.6245	NPC69843
Remote Similarity	0.6238	NPC12649
Remote Similarity	0.6237	NPC469766
Remote Similarity	0.6233	NPC317701
Remote Similarity	0.623	NPC470266
Remote Similarity	0.6224	NPC271797
Remote Similarity	0.6224	NPC21174
Remote Similarity	0.6223	NPC469525
Remote Similarity	0.622	NPC316359
Remote Similarity	0.622	NPC315617
Remote Similarity	0.6219	NPC121903
Remote Similarity	0.6216	NPC476520
Remote Similarity	0.6216	NPC110126
Remote Similarity	0.6211	NPC98371
Remote Similarity	0.6211	NPC313884
Remote Similarity	0.6207	NPC314919
Remote Similarity	0.6203	NPC42483
Remote Similarity	0.62	NPC477611
Remote Similarity	0.6196	NPC84911
Remote Similarity	0.6193	NPC46358
Remote Similarity	0.6188	NPC59269
Remote Similarity	0.6188	NPC234987
Remote Similarity	0.6186	NPC286427
Remote Similarity	0.6173	NPC253687
Remote Similarity	0.6166	NPC38736
Remote Similarity	0.6165	NPC15102
Remote Similarity	0.6165	NPC99939
Remote Similarity	0.6165	NPC308931
Remote Similarity	0.6161	NPC195314
Remote Similarity	0.6157	NPC107160
Remote Similarity	0.6154	NPC41257
Remote Similarity	0.6154	NPC472289
Remote Similarity	0.615	NPC476688
Remote Similarity	0.615	NPC105758
Remote Similarity	0.615	NPC476686
Remote Similarity	0.6146	NPC470205
Remote Similarity	0.6143	NPC470732
Remote Similarity	0.6141	NPC96102
Remote Similarity	0.6141	NPC29886
Remote Similarity	0.6141	NPC261195

Drug Structure

NPD6761 OpenBabel08211710072D 36 41 0 0 0 0 0 0 0 0999 V2000 6.7103 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -6.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -6.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 -5.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -4.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -5.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 -2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -5.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -6.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -5.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -5.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -2.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -5.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -3.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -4.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -3.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -4.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -4.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -4.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -1.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -0.5129 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 -0.3860 -3.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 -3.3689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 20 2 0 0 0 0 8 22 2 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 26 1 0 0 0 0 18 28 2 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 34 1 0 0 0 0 23 34 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002973
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	464.24
ALogP	0.5988
MLogP	3.55
XLogP	6.889
HDA	8
HBD	1
Rotatable Bonds	8
TPSA	88.41
RO5 Violation	1