NPASS drugs

Drug Information

Drug ID:	NPD8050
Drug Name:
Molecular Formula:	C37H37N7O2
Canonical SMILES:	CCCCCN(C(=O)c1ccccc1)c1ccc2c(c1)c(=O)n(c(n2)CCC)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
Standard InCHI:	InChI=1S/C37H37N7O2/c1-3-5-11-23-43(36(45)28-13-7-6-8-14-28)29-21-22-33-32(24-29)37(46)44(34(38-33)12-4-2)25-26-17-19-27(20-18-26)30-15-9-10-16-31(30)35-39-41-42-40-35/h6-10,13-22,24H,3-5,11-12,23,25H2,1-2H3,(H,39,40,41,42)
Standard InCHIKey:	JQXJNTQZCWEHKS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8050

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	485
0.1-0.2	3056
0.2-0.3	12230
0.3-0.4	10995
0.4-0.5	2383
0.5-0.6	1587
0.6-0.7	149
0.7-0.8	5
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	0.7385	NPC21429
Intermediate Similarity	0.7159	NPC300299
Intermediate Similarity	0.7097	NPC295021
Intermediate Similarity	0.7056	NPC88110
Intermediate Similarity	0.7	NPC207554
Remote Similarity	0.6989	NPC207428
Remote Similarity	0.6944	NPC83214
Remote Similarity	0.6887	NPC471191
Remote Similarity	0.6881	NPC141612
Remote Similarity	0.6881	NPC17273
Remote Similarity	0.6881	NPC135601
Remote Similarity	0.6868	NPC2823
Remote Similarity	0.6862	NPC117032
Remote Similarity	0.6852	NPC6865
Remote Similarity	0.6852	NPC153980
Remote Similarity	0.6832	NPC133003
Remote Similarity	0.6814	NPC473666
Remote Similarity	0.6806	NPC72956
Remote Similarity	0.6733	NPC470205
Remote Similarity	0.6697	NPC471194
Remote Similarity	0.6697	NPC471193
Remote Similarity	0.6682	NPC471192
Remote Similarity	0.6667	NPC476341
Remote Similarity	0.6667	NPC84317
Remote Similarity	0.6667	NPC474041
Remote Similarity	0.6632	NPC477887
Remote Similarity	0.6618	NPC324091
Remote Similarity	0.6616	NPC471943
Remote Similarity	0.6604	NPC106118
Remote Similarity	0.6599	NPC114637
Remote Similarity	0.6596	NPC324445
Remote Similarity	0.6595	NPC471574
Remote Similarity	0.6578	NPC136002
Remote Similarity	0.6569	NPC117027
Remote Similarity	0.6567	NPC475607
Remote Similarity	0.6566	NPC63047
Remote Similarity	0.6566	NPC475248
Remote Similarity	0.6555	NPC272458
Remote Similarity	0.6548	NPC471130
Remote Similarity	0.6544	NPC243850
Remote Similarity	0.6537	NPC477003
Remote Similarity	0.6535	NPC474081
Remote Similarity	0.6531	NPC88970
Remote Similarity	0.6517	NPC475594
Remote Similarity	0.6513	NPC154478
Remote Similarity	0.6509	NPC471199
Remote Similarity	0.6507	NPC476460
Remote Similarity	0.6462	NPC104345
Remote Similarity	0.6436	NPC469529
Remote Similarity	0.6422	NPC475761
Remote Similarity	0.6398	NPC471386
Remote Similarity	0.6393	NPC471155
Remote Similarity	0.6383	NPC238499
Remote Similarity	0.6364	NPC270241
Remote Similarity	0.636	NPC220851
Remote Similarity	0.6355	NPC293216
Remote Similarity	0.6347	NPC225400
Remote Similarity	0.6346	NPC99939
Remote Similarity	0.6346	NPC308931
Remote Similarity	0.6337	NPC355
Remote Similarity	0.633	NPC317701
Remote Similarity	0.633	NPC295548
Remote Similarity	0.632	NPC257851
Remote Similarity	0.632	NPC157931
Remote Similarity	0.6318	NPC470786
Remote Similarity	0.6318	NPC472538
Remote Similarity	0.6313	NPC471944
Remote Similarity	0.6311	NPC286994
Remote Similarity	0.6308	NPC281094
Remote Similarity	0.6303	NPC471196
Remote Similarity	0.6303	NPC471195
Remote Similarity	0.6293	NPC66777
Remote Similarity	0.6293	NPC471762
Remote Similarity	0.6291	NPC304203
Remote Similarity	0.6281	NPC242116
Remote Similarity	0.6281	NPC194881
Remote Similarity	0.6279	NPC167710
Remote Similarity	0.6266	NPC116622
Remote Similarity	0.6244	NPC471743
Remote Similarity	0.6244	NPC216550
Remote Similarity	0.6236	NPC257490
Remote Similarity	0.6233	NPC472540
Remote Similarity	0.6233	NPC470787
Remote Similarity	0.6233	NPC472539
Remote Similarity	0.622	NPC467063
Remote Similarity	0.6214	NPC284775
Remote Similarity	0.6211	NPC267811
Remote Similarity	0.6209	NPC473815
Remote Similarity	0.6204	NPC472542
Remote Similarity	0.6204	NPC472541
Remote Similarity	0.6202	NPC470677
Remote Similarity	0.62	NPC469741
Remote Similarity	0.6186	NPC198401
Remote Similarity	0.6183	NPC316104
Remote Similarity	0.6183	NPC162417
Remote Similarity	0.618	NPC258531
Remote Similarity	0.618	NPC161956
Remote Similarity	0.618	NPC112373
Remote Similarity	0.6175	NPC34837
Remote Similarity	0.6171	NPC477065
Remote Similarity	0.6169	NPC478182
Remote Similarity	0.6165	NPC151635
Remote Similarity	0.6158	NPC70949
Remote Similarity	0.6158	NPC471164
Remote Similarity	0.6157	NPC128244
Remote Similarity	0.6154	NPC73994
Remote Similarity	0.6147	NPC477004
Remote Similarity	0.6146	NPC161861
Remote Similarity	0.6142	NPC200743
Remote Similarity	0.6139	NPC115232
Remote Similarity	0.6135	NPC237188
Remote Similarity	0.6135	NPC28848
Remote Similarity	0.6135	NPC14325
Remote Similarity	0.6134	NPC478186
Remote Similarity	0.6124	NPC291962
Remote Similarity	0.6124	NPC177684
Remote Similarity	0.6106	NPC473218
Remote Similarity	0.6106	NPC470702
Remote Similarity	0.6105	NPC130251
Remote Similarity	0.6096	NPC62995
Remote Similarity	0.6094	NPC277157
Remote Similarity	0.6089	NPC478184
Remote Similarity	0.6089	NPC265100
Remote Similarity	0.6085	NPC122553
Remote Similarity	0.6083	NPC102592
Remote Similarity	0.6083	NPC79356
Remote Similarity	0.6079	NPC470703
Remote Similarity	0.6077	NPC91179
Remote Similarity	0.6073	NPC301760
Remote Similarity	0.6071	NPC116555
Remote Similarity	0.6068	NPC252572
Remote Similarity	0.6065	NPC326422
Remote Similarity	0.6059	NPC42372
Remote Similarity	0.6059	NPC71132
Remote Similarity	0.6055	NPC134657
Remote Similarity	0.6049	NPC65080
Remote Similarity	0.6047	NPC276430
Remote Similarity	0.6043	NPC248601
Remote Similarity	0.604	NPC214106
Remote Similarity	0.6029	NPC11126
Remote Similarity	0.602	NPC293487
Remote Similarity	0.6019	NPC47190
Remote Similarity	0.601	NPC21174
Remote Similarity	0.601	NPC138293
Remote Similarity	0.601	NPC271797
Remote Similarity	0.601	NPC113056
Remote Similarity	0.6009	NPC472293
Remote Similarity	0.6009	NPC472116
Remote Similarity	0.6	NPC477715
Remote Similarity	0.6	NPC51054
Remote Similarity	0.6	NPC471197
Remote Similarity	0.6	NPC470440
Remote Similarity	0.6	NPC16659
Remote Similarity	0.6	NPC475685
Remote Similarity	0.5991	NPC228835
Remote Similarity	0.599	NPC242269
Remote Similarity	0.5989	NPC473962
Remote Similarity	0.5981	NPC83774
Remote Similarity	0.5981	NPC157583
Remote Similarity	0.5974	NPC471198
Remote Similarity	0.5974	NPC477714
Remote Similarity	0.5972	NPC191415
Remote Similarity	0.5972	NPC92803
Remote Similarity	0.597	NPC76982
Remote Similarity	0.5968	NPC9856
Remote Similarity	0.5967	NPC103292
Remote Similarity	0.596	NPC66936
Remote Similarity	0.5957	NPC322064
Remote Similarity	0.5955	NPC474916
Remote Similarity	0.5953	NPC18890
Remote Similarity	0.5952	NPC265710
Remote Similarity	0.5951	NPC56233
Remote Similarity	0.5951	NPC478183
Remote Similarity	0.5945	NPC472292
Remote Similarity	0.5943	NPC159125
Remote Similarity	0.5935	NPC94752
Remote Similarity	0.5935	NPC311858
Remote Similarity	0.5934	NPC39818
Remote Similarity	0.5931	NPC472587
Remote Similarity	0.5931	NPC15384
Remote Similarity	0.5931	NPC244425
Remote Similarity	0.5929	NPC285192
Remote Similarity	0.5928	NPC268744
Remote Similarity	0.5928	NPC475914
Remote Similarity	0.5928	NPC472296
Remote Similarity	0.5928	NPC201266
Remote Similarity	0.5928	NPC220797
Remote Similarity	0.5928	NPC474318
Remote Similarity	0.5928	NPC81535
Remote Similarity	0.5928	NPC153123
Remote Similarity	0.5928	NPC472297
Remote Similarity	0.5924	NPC61011
Remote Similarity	0.5915	NPC285923
Remote Similarity	0.5915	NPC470003
Remote Similarity	0.5914	NPC209389
Remote Similarity	0.5912	NPC279385
Remote Similarity	0.5912	NPC179605
Remote Similarity	0.5907	NPC312092
Remote Similarity	0.5905	NPC64436
Remote Similarity	0.5904	NPC53044

Drug Structure

NPD8050 OpenBabel08211712032D 47 52 0 0 0 0 0 0 0 0999 V2000 -6.2116 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8364 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 -2.7475 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -3.6135 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 34 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 30 2 0 0 0 0 16 31 2 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 33 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 27 30 1 0 0 0 0 28 36 1 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 38 2 0 0 0 0 34 44 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 43 1 0 0 0 0 36 45 2 0 0 0 0 37 44 1 0 0 0 0 37 46 2 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9851889
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.30
ALogP	-2.6467
MLogP	4.54
XLogP	11.87
HDA	9
HBD	1
Rotatable Bonds	15
TPSA	107.44
RO5 Violation	2