NPASS drugs

Drug Information

Drug ID:	NPD7855
Drug Name:
Molecular Formula:	C34H31N5O6
Canonical SMILES:	OC(=Nc1cccc(c1)C(=O)O)N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2
Standard InCHI:	InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
Standard InCHIKey:	CABBMMXFOOZVMS-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7855

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	230
0.1-0.2	1627
0.2-0.3	8274
0.3-0.4	9436
0.4-0.5	8775
0.5-0.6	2318
0.6-0.7	202
0.7-0.8	28
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	0.7632	NPC313293
Intermediate Similarity	0.7514	NPC471743
Intermediate Similarity	0.75	NPC470317
Intermediate Similarity	0.7473	NPC182131
Intermediate Similarity	0.7459	NPC189116
Intermediate Similarity	0.7418	NPC471130
Intermediate Similarity	0.738	NPC14849
Intermediate Similarity	0.7348	NPC27904
Intermediate Similarity	0.7308	NPC88970
Intermediate Similarity	0.7273	NPC328611
Intermediate Similarity	0.7259	NPC472540
Intermediate Similarity	0.7259	NPC472539
Intermediate Similarity	0.7259	NPC470787
Intermediate Similarity	0.7249	NPC182057
Intermediate Similarity	0.7249	NPC147298
Intermediate Similarity	0.7249	NPC131450
Intermediate Similarity	0.7222	NPC472542
Intermediate Similarity	0.7222	NPC472541
Intermediate Similarity	0.7192	NPC225400
Intermediate Similarity	0.7188	NPC471742
Intermediate Similarity	0.7157	NPC470786
Intermediate Similarity	0.7157	NPC472538
Intermediate Similarity	0.7157	NPC471155
Intermediate Similarity	0.7122	NPC270241
Intermediate Similarity	0.709	NPC248862
Intermediate Similarity	0.7029	NPC43477
Intermediate Similarity	0.7005	NPC471196
Intermediate Similarity	0.7005	NPC471195
Remote Similarity	0.6981	NPC248601
Remote Similarity	0.6957	NPC285192
Remote Similarity	0.6952	NPC471741
Remote Similarity	0.6943	NPC475685
Remote Similarity	0.6935	NPC199737
Remote Similarity	0.6927	NPC295548
Remote Similarity	0.6919	NPC154478
Remote Similarity	0.6902	NPC84317
Remote Similarity	0.6891	NPC474041
Remote Similarity	0.6889	NPC254798
Remote Similarity	0.6879	NPC253476
Remote Similarity	0.6872	NPC243058
Remote Similarity	0.6837	NPC203635
Remote Similarity	0.6818	NPC473815
Remote Similarity	0.6818	NPC315224
Remote Similarity	0.6809	NPC223207
Remote Similarity	0.6804	NPC256268
Remote Similarity	0.68	NPC92803
Remote Similarity	0.6788	NPC475607
Remote Similarity	0.6772	NPC304074
Remote Similarity	0.6772	NPC471771
Remote Similarity	0.6772	NPC290755
Remote Similarity	0.6768	NPC90415
Remote Similarity	0.6753	NPC219848
Remote Similarity	0.6753	NPC474081
Remote Similarity	0.6736	NPC475594
Remote Similarity	0.6732	NPC106118
Remote Similarity	0.672	NPC138293
Remote Similarity	0.672	NPC113056
Remote Similarity	0.6719	NPC474814
Remote Similarity	0.6719	NPC112336
Remote Similarity	0.6716	NPC316282
Remote Similarity	0.67	NPC18890
Remote Similarity	0.67	NPC198401
Remote Similarity	0.6698	NPC471197
Remote Similarity	0.6686	NPC162417
Remote Similarity	0.6686	NPC316104
Remote Similarity	0.6685	NPC242933
Remote Similarity	0.6667	NPC471944
Remote Similarity	0.6667	NPC132636
Remote Similarity	0.6667	NPC471198
Remote Similarity	0.6649	NPC469243
Remote Similarity	0.6633	NPC475761
Remote Similarity	0.6609	NPC314098
Remote Similarity	0.658	NPC471778
Remote Similarity	0.6576	NPC300596
Remote Similarity	0.6576	NPC237649
Remote Similarity	0.6574	NPC147983
Remote Similarity	0.6574	NPC177996
Remote Similarity	0.6573	NPC287358
Remote Similarity	0.6561	NPC475544
Remote Similarity	0.6557	NPC478039
Remote Similarity	0.6548	NPC474815
Remote Similarity	0.654	NPC471191
Remote Similarity	0.6531	NPC196243
Remote Similarity	0.6524	NPC295021
Remote Similarity	0.6497	NPC474473
Remote Similarity	0.6492	NPC289776
Remote Similarity	0.6492	NPC191863
Remote Similarity	0.6492	NPC133470
Remote Similarity	0.6488	NPC229353
Remote Similarity	0.648	NPC470548
Remote Similarity	0.6468	NPC244425
Remote Similarity	0.6468	NPC15384
Remote Similarity	0.6464	NPC2823
Remote Similarity	0.6462	NPC318183
Remote Similarity	0.6461	NPC300299
Remote Similarity	0.6461	NPC173295
Remote Similarity	0.6436	NPC473580
Remote Similarity	0.6436	NPC150308
Remote Similarity	0.6436	NPC471132
Remote Similarity	0.6429	NPC472241
Remote Similarity	0.6413	NPC472242
Remote Similarity	0.641	NPC198254
Remote Similarity	0.641	NPC274198
Remote Similarity	0.6409	NPC472243
Remote Similarity	0.6394	NPC471199
Remote Similarity	0.6379	NPC322433
Remote Similarity	0.6359	NPC153980
Remote Similarity	0.6359	NPC471193
Remote Similarity	0.6359	NPC471194
Remote Similarity	0.6359	NPC6865
Remote Similarity	0.6354	NPC83214
Remote Similarity	0.6338	NPC314648
Remote Similarity	0.6327	NPC276506
Remote Similarity	0.6324	NPC311658
Remote Similarity	0.6319	NPC207554
Remote Similarity	0.6313	NPC72956
Remote Similarity	0.6311	NPC276430
Remote Similarity	0.6296	NPC117032
Remote Similarity	0.6294	NPC292265
Remote Similarity	0.6294	NPC126676
Remote Similarity	0.6294	NPC469671
Remote Similarity	0.6294	NPC355
Remote Similarity	0.629	NPC259678
Remote Similarity	0.6287	NPC314659
Remote Similarity	0.6279	NPC243850
Remote Similarity	0.6277	NPC144691
Remote Similarity	0.6273	NPC322064
Remote Similarity	0.625	NPC478141
Remote Similarity	0.625	NPC473001
Remote Similarity	0.6245	NPC477516
Remote Similarity	0.6244	NPC472118
Remote Similarity	0.6238	NPC197335
Remote Similarity	0.6233	NPC313796
Remote Similarity	0.6233	NPC313345
Remote Similarity	0.6233	NPC314855
Remote Similarity	0.6233	NPC315638
Remote Similarity	0.6229	NPC205946
Remote Similarity	0.6225	NPC235194
Remote Similarity	0.6224	NPC472115
Remote Similarity	0.6224	NPC472114
Remote Similarity	0.6219	NPC475094
Remote Similarity	0.6215	NPC111428
Remote Similarity	0.621	NPC244856
Remote Similarity	0.6209	NPC474916
Remote Similarity	0.6204	NPC314297
Remote Similarity	0.6204	NPC315545
Remote Similarity	0.6199	NPC471192
Remote Similarity	0.6195	NPC87391
Remote Similarity	0.6193	NPC477937
Remote Similarity	0.6188	NPC153554
Remote Similarity	0.6181	NPC242269
Remote Similarity	0.6178	NPC220851
Remote Similarity	0.6178	NPC469903
Remote Similarity	0.617	NPC13470
Remote Similarity	0.6164	NPC17160
Remote Similarity	0.6164	NPC313720
Remote Similarity	0.6161	NPC272174
Remote Similarity	0.6158	NPC314223
Remote Similarity	0.6142	NPC328649
Remote Similarity	0.6142	NPC278887
Remote Similarity	0.6136	NPC470343
Remote Similarity	0.6136	NPC472244
Remote Similarity	0.6134	NPC36495
Remote Similarity	0.6133	NPC474896
Remote Similarity	0.6127	NPC130931
Remote Similarity	0.612	NPC159722
Remote Similarity	0.612	NPC122553
Remote Similarity	0.6119	NPC314834
Remote Similarity	0.6111	NPC66490
Remote Similarity	0.6111	NPC207428
Remote Similarity	0.6111	NPC469904
Remote Similarity	0.6109	NPC250448
Remote Similarity	0.6109	NPC306644
Remote Similarity	0.6109	NPC236424
Remote Similarity	0.6108	NPC471164
Remote Similarity	0.6106	NPC31097
Remote Similarity	0.6103	NPC474058
Remote Similarity	0.61	NPC475532
Remote Similarity	0.61	NPC177261
Remote Similarity	0.6098	NPC21429
Remote Similarity	0.6096	NPC314186
Remote Similarity	0.6096	NPC323798
Remote Similarity	0.6093	NPC471436
Remote Similarity	0.6089	NPC472245
Remote Similarity	0.6089	NPC194562
Remote Similarity	0.6087	NPC181527
Remote Similarity	0.6087	NPC319645
Remote Similarity	0.6087	NPC238412
Remote Similarity	0.6081	NPC274842
Remote Similarity	0.607	NPC165285
Remote Similarity	0.6068	NPC307396
Remote Similarity	0.6068	NPC133003
Remote Similarity	0.6067	NPC199738
Remote Similarity	0.6067	NPC210950
Remote Similarity	0.6058	NPC313587
Remote Similarity	0.6058	NPC315893
Remote Similarity	0.6058	NPC316110
Remote Similarity	0.6054	NPC315051
Remote Similarity	0.6051	NPC469902
Remote Similarity	0.6051	NPC473003

Drug Structure

NPD7855 OpenBabel08211712032D 48 52 0 0 1 0 0 0 0 0999 V2000 -5.5457 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -5.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -4.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 0.6583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2407 -0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 -2.1891 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 -3.8571 -0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 -1.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6774 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 2.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1774 -0.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 33 1 0 0 0 0 24 35 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 28 39 1 0 0 0 0 29 38 1 0 0 0 0 29 40 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 6 0 0 0 31 37 1 0 0 0 0 31 41 2 0 0 0 0 32 39 1 0 0 0 0 32 42 2 0 0 0 0 33 43 2 0 0 0 0 33 44 1 0 0 0 0 34 35 2 3 0 0 0 34 36 1 0 0 0 0 34 45 1 0 0 0 0 36 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000119
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51353551
ChEBI
CAS Number

Drug Properties

Molecular Weight	605.23
ALogP	-2.5254
MLogP	3.99
XLogP	8.27
HDA	11
HBD	3
Rotatable Bonds	14
TPSA	142.85
RO5 Violation	2