NPASS drugs

Drug Information

Drug ID:	NPD7659
Drug Name:	LY-290154
Molecular Formula:	C32H27ClN10O
Canonical SMILES:	Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)C(n1ccc2c1c(ccc2)OCc1nn[nH]n1)CCCc1nn[nH]n1
Standard InCHI:	InChI=1S/C32H27ClN10O/c33-25-13-11-22-12-15-26(34-27(22)19-25)14-10-21-4-1-6-24(18-21)28(7-3-9-30-35-39-40-36-30)43-17-16-23-5-2-8-29(32(23)43)44-20-31-37-41-42-38-31/h1-2,4-6,8,10-19,28H,3,7,9,20H2,(H,35,36,39,40)(H,37,38,41,42)/b14-10+
Standard InCHIKey:	IJXBVHSDMUAHDT-GXDHUFHOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7659

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	773
0.1-0.2	6179
0.2-0.3	7178
0.3-0.4	11930
0.4-0.5	2763
0.5-0.6	1653
0.6-0.7	402
0.7-0.8	12
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	0.7718	NPC180504
Intermediate Similarity	0.7665	NPC475774
Intermediate Similarity	0.7404	NPC94157
Intermediate Similarity	0.7388	NPC469554
Intermediate Similarity	0.7265	NPC314954
Intermediate Similarity	0.7261	NPC132642
Intermediate Similarity	0.7247	NPC101543
Intermediate Similarity	0.7206	NPC475253
Intermediate Similarity	0.7137	NPC476138
Intermediate Similarity	0.7137	NPC245816
Intermediate Similarity	0.7016	NPC473185
Intermediate Similarity	0.7012	NPC476287
Remote Similarity	0.6987	NPC473181
Remote Similarity	0.6977	NPC471891
Remote Similarity	0.6971	NPC26679
Remote Similarity	0.6958	NPC199667
Remote Similarity	0.6929	NPC208284
Remote Similarity	0.6923	NPC26543
Remote Similarity	0.6917	NPC39370
Remote Similarity	0.6908	NPC103687
Remote Similarity	0.6908	NPC132631
Remote Similarity	0.6905	NPC473186
Remote Similarity	0.6901	NPC473180
Remote Similarity	0.6897	NPC56271
Remote Similarity	0.6891	NPC285558
Remote Similarity	0.6877	NPC329631
Remote Similarity	0.6846	NPC185782
Remote Similarity	0.6818	NPC290689
Remote Similarity	0.6811	NPC141053
Remote Similarity	0.6809	NPC267928
Remote Similarity	0.6802	NPC473179
Remote Similarity	0.6797	NPC473183
Remote Similarity	0.6793	NPC19872
Remote Similarity	0.6784	NPC473184
Remote Similarity	0.6776	NPC470549
Remote Similarity	0.6752	NPC473178
Remote Similarity	0.6749	NPC123976
Remote Similarity	0.6749	NPC167860
Remote Similarity	0.6748	NPC170114
Remote Similarity	0.6744	NPC477861
Remote Similarity	0.6738	NPC92111
Remote Similarity	0.6736	NPC287208
Remote Similarity	0.6736	NPC476465
Remote Similarity	0.6729	NPC53534
Remote Similarity	0.6724	NPC242928
Remote Similarity	0.6723	NPC176538
Remote Similarity	0.6707	NPC477533
Remote Similarity	0.6705	NPC30540
Remote Similarity	0.6704	NPC152620
Remote Similarity	0.6695	NPC76748
Remote Similarity	0.6681	NPC474798
Remote Similarity	0.668	NPC470799
Remote Similarity	0.668	NPC329708
Remote Similarity	0.668	NPC274291
Remote Similarity	0.668	NPC118832
Remote Similarity	0.668	NPC8022
Remote Similarity	0.668	NPC47059
Remote Similarity	0.668	NPC165349
Remote Similarity	0.668	NPC264166
Remote Similarity	0.6667	NPC82548
Remote Similarity	0.6667	NPC271215
Remote Similarity	0.6667	NPC300114
Remote Similarity	0.6667	NPC476451
Remote Similarity	0.6667	NPC292958
Remote Similarity	0.6667	NPC118511
Remote Similarity	0.6667	NPC315062
Remote Similarity	0.6667	NPC149471
Remote Similarity	0.6652	NPC296527
Remote Similarity	0.6641	NPC49547
Remote Similarity	0.664	NPC470018
Remote Similarity	0.6626	NPC135549
Remote Similarity	0.6614	NPC74575
Remote Similarity	0.6612	NPC470930
Remote Similarity	0.6611	NPC128823
Remote Similarity	0.6611	NPC4071
Remote Similarity	0.6611	NPC476582
Remote Similarity	0.6611	NPC476578
Remote Similarity	0.661	NPC475190
Remote Similarity	0.661	NPC307963
Remote Similarity	0.6602	NPC177056
Remote Similarity	0.6602	NPC104712
Remote Similarity	0.66	NPC46451
Remote Similarity	0.6589	NPC24802
Remote Similarity	0.6589	NPC316411
Remote Similarity	0.6586	NPC304926
Remote Similarity	0.6586	NPC476041
Remote Similarity	0.6584	NPC472111
Remote Similarity	0.6583	NPC234197
Remote Similarity	0.6571	NPC469589
Remote Similarity	0.6569	NPC192315
Remote Similarity	0.6561	NPC130570
Remote Similarity	0.656	NPC100079
Remote Similarity	0.656	NPC23614
Remote Similarity	0.6559	NPC171409
Remote Similarity	0.6559	NPC96405
Remote Similarity	0.6557	NPC313189
Remote Similarity	0.6556	NPC232727
Remote Similarity	0.6552	NPC471614
Remote Similarity	0.6549	NPC192712
Remote Similarity	0.6545	NPC188420
Remote Similarity	0.6545	NPC5145
Remote Similarity	0.6543	NPC476581
Remote Similarity	0.6543	NPC16452
Remote Similarity	0.6543	NPC36229
Remote Similarity	0.6542	NPC476167
Remote Similarity	0.6542	NPC287437
Remote Similarity	0.6537	NPC267853
Remote Similarity	0.6534	NPC193267
Remote Similarity	0.6534	NPC213530
Remote Similarity	0.6531	NPC477111
Remote Similarity	0.6527	NPC81175
Remote Similarity	0.6516	NPC477113
Remote Similarity	0.6515	NPC477019
Remote Similarity	0.6515	NPC472434
Remote Similarity	0.6515	NPC329793
Remote Similarity	0.6515	NPC11017
Remote Similarity	0.6515	NPC228206
Remote Similarity	0.6512	NPC244897
Remote Similarity	0.6504	NPC174758
Remote Similarity	0.6498	NPC133140
Remote Similarity	0.6498	NPC195268
Remote Similarity	0.6492	NPC296482
Remote Similarity	0.6492	NPC53069
Remote Similarity	0.6492	NPC251160
Remote Similarity	0.6492	NPC202768
Remote Similarity	0.6492	NPC472098
Remote Similarity	0.6486	NPC473182
Remote Similarity	0.6485	NPC251090
Remote Similarity	0.6483	NPC471593
Remote Similarity	0.648	NPC477110
Remote Similarity	0.6478	NPC470020
Remote Similarity	0.6476	NPC473764
Remote Similarity	0.6476	NPC314940
Remote Similarity	0.6475	NPC15801
Remote Similarity	0.6475	NPC475070
Remote Similarity	0.6473	NPC187558
Remote Similarity	0.6468	NPC473177
Remote Similarity	0.6453	NPC208522
Remote Similarity	0.6446	NPC329747
Remote Similarity	0.6446	NPC315957
Remote Similarity	0.6445	NPC202503
Remote Similarity	0.644	NPC235076
Remote Similarity	0.6439	NPC473312
Remote Similarity	0.6437	NPC295228
Remote Similarity	0.6437	NPC174672
Remote Similarity	0.642	NPC31930
Remote Similarity	0.642	NPC6215
Remote Similarity	0.6414	NPC472027
Remote Similarity	0.6414	NPC288349
Remote Similarity	0.6412	NPC285343
Remote Similarity	0.6402	NPC198673
Remote Similarity	0.6402	NPC84853
Remote Similarity	0.64	NPC266931
Remote Similarity	0.64	NPC162530
Remote Similarity	0.64	NPC473757
Remote Similarity	0.64	NPC471080
Remote Similarity	0.64	NPC469592
Remote Similarity	0.6398	NPC325976
Remote Similarity	0.6397	NPC470931
Remote Similarity	0.6388	NPC11408
Remote Similarity	0.6382	NPC470164
Remote Similarity	0.6382	NPC323345
Remote Similarity	0.6374	NPC470017
Remote Similarity	0.6371	NPC209769
Remote Similarity	0.6364	NPC204446
Remote Similarity	0.6364	NPC56618
Remote Similarity	0.6364	NPC168911
Remote Similarity	0.6364	NPC197141
Remote Similarity	0.636	NPC112206
Remote Similarity	0.636	NPC202605
Remote Similarity	0.6353	NPC477532
Remote Similarity	0.6352	NPC267423
Remote Similarity	0.6352	NPC478032
Remote Similarity	0.635	NPC470022
Remote Similarity	0.635	NPC28945
Remote Similarity	0.635	NPC240384
Remote Similarity	0.6349	NPC194967
Remote Similarity	0.6349	NPC274982
Remote Similarity	0.6347	NPC329982
Remote Similarity	0.6346	NPC476999
Remote Similarity	0.6345	NPC471304
Remote Similarity	0.6341	NPC470500
Remote Similarity	0.634	NPC477066
Remote Similarity	0.634	NPC284678
Remote Similarity	0.634	NPC217554
Remote Similarity	0.6339	NPC26850
Remote Similarity	0.6337	NPC258048
Remote Similarity	0.6336	NPC253675
Remote Similarity	0.6332	NPC476997
Remote Similarity	0.6332	NPC252251
Remote Similarity	0.633	NPC284141
Remote Similarity	0.6328	NPC216612
Remote Similarity	0.6327	NPC470678
Remote Similarity	0.6326	NPC101350
Remote Similarity	0.6322	NPC196718
Remote Similarity	0.632	NPC312872
Remote Similarity	0.6316	NPC478081
Remote Similarity	0.6314	NPC472099
Remote Similarity	0.6314	NPC42591
Remote Similarity	0.6308	NPC476998

Drug Structure

NPD7659 OpenBabel08211712032D 46 52 0 0 1 0 0 0 0 0999 V2000 3.4681 -0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -5.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -6.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -5.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -5.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -5.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -5.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -5.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -2.8834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0511 -4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3963 -3.8834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 1.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 1.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 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 1.7361 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 2.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 8 29 2 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 31 1 0 0 0 0 20 44 1 0 0 0 0 22 27 2 0 0 0 0 23 32 2 0 0 0 0 24 28 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 27 34 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 43 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 45 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011792
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.21
ALogP	-0.6724
MLogP	3.66
XLogP	9.56
HDA	10
HBD	2
Rotatable Bonds	12
TPSA	135.97
RO5 Violation	2