NPASS drugs

Drug Information

Drug ID:	NPD7116
Drug Name:
Molecular Formula:	C28H39N3O8
Canonical SMILES:	CO[C@@H]1C[C@H](C)CC2=C(N)C(=O)C=C(C2=O)N=C(O)/C(=C/C=C[C@H]([C@@H](/C(=C/[C@H]([C@@H]1O)C)/C)OC(=N)O)OC)/C
Standard InCHI:	InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16-,21-,22-,24+,26-/m1/s1
Standard InCHIKey:	XYFFWTYOFPSZRM-NBTLBREFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7116

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	63
0.1-0.2	340
0.2-0.3	1362
0.3-0.4	9635
0.4-0.5	13215
0.5-0.6	5848
0.6-0.7	399
0.7-0.8	15
0.8-0.85	2
0.85-0.9	4
0.9-0.95	4
0.95-1	3

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
High Similarity	0.9533	NPC271621
High Similarity	0.9533	NPC59751
High Similarity	0.9533	NPC27413
High Similarity	0.9252	NPC5485
High Similarity	0.9174	NPC316325
High Similarity	0.9083	NPC315652
High Similarity	0.9083	NPC7905
High Similarity	0.8929	NPC473808
High Similarity	0.885	NPC315915
High Similarity	0.8793	NPC473249
High Similarity	0.8584	NPC296361
Intermediate Similarity	0.8036	NPC133729
Intermediate Similarity	0.8	NPC472616
Intermediate Similarity	0.7928	NPC472615
Intermediate Similarity	0.7699	NPC251330
Intermediate Similarity	0.7456	NPC271269
Intermediate Similarity	0.7456	NPC154601
Intermediate Similarity	0.7287	NPC314361
Intermediate Similarity	0.7273	NPC189764
Intermediate Similarity	0.7273	NPC205546
Intermediate Similarity	0.7273	NPC233273
Intermediate Similarity	0.7273	NPC50902
Intermediate Similarity	0.7264	NPC472614
Intermediate Similarity	0.725	NPC471645
Intermediate Similarity	0.7207	NPC175614
Intermediate Similarity	0.7034	NPC140251
Intermediate Similarity	0.7034	NPC307903
Intermediate Similarity	0.7	NPC170375
Remote Similarity	0.6992	NPC476190
Remote Similarity	0.6942	NPC469865
Remote Similarity	0.6937	NPC472613
Remote Similarity	0.6855	NPC475642
Remote Similarity	0.6822	NPC161670
Remote Similarity	0.6815	NPC230889
Remote Similarity	0.6794	NPC110294
Remote Similarity	0.6786	NPC316249
Remote Similarity	0.6777	NPC122926
Remote Similarity	0.6777	NPC113012
Remote Similarity	0.6754	NPC180722
Remote Similarity	0.6754	NPC165332
Remote Similarity	0.6754	NPC195645
Remote Similarity	0.6752	NPC469598
Remote Similarity	0.6744	NPC469494
Remote Similarity	0.6726	NPC5418
Remote Similarity	0.6726	NPC116930
Remote Similarity	0.6721	NPC29501
Remote Similarity	0.6718	NPC477793
Remote Similarity	0.6718	NPC329919
Remote Similarity	0.6697	NPC316426
Remote Similarity	0.6697	NPC315395
Remote Similarity	0.6696	NPC265662
Remote Similarity	0.6696	NPC472010
Remote Similarity	0.6695	NPC474563
Remote Similarity	0.6694	NPC473578
Remote Similarity	0.6694	NPC24389
Remote Similarity	0.6667	NPC316250
Remote Similarity	0.6667	NPC16709
Remote Similarity	0.6667	NPC476269
Remote Similarity	0.6667	NPC175531
Remote Similarity	0.6667	NPC314854
Remote Similarity	0.6667	NPC313911
Remote Similarity	0.6641	NPC475383
Remote Similarity	0.6641	NPC156379
Remote Similarity	0.6639	NPC477997
Remote Similarity	0.6638	NPC161855
Remote Similarity	0.6612	NPC475150
Remote Similarity	0.661	NPC473596
Remote Similarity	0.6593	NPC78189
Remote Similarity	0.6585	NPC21713
Remote Similarity	0.6585	NPC475608
Remote Similarity	0.6583	NPC201128
Remote Similarity	0.6574	NPC16488
Remote Similarity	0.6545	NPC164393
Remote Similarity	0.6538	NPC315783
Remote Similarity	0.6525	NPC313234
Remote Similarity	0.6522	NPC272050
Remote Similarity	0.6518	NPC212598
Remote Similarity	0.6514	NPC70424
Remote Similarity	0.6514	NPC243618
Remote Similarity	0.6512	NPC469515
Remote Similarity	0.6504	NPC476290
Remote Similarity	0.6496	NPC203627
Remote Similarity	0.6486	NPC45409
Remote Similarity	0.6484	NPC241050
Remote Similarity	0.6466	NPC473291
Remote Similarity	0.646	NPC477866
Remote Similarity	0.646	NPC477865
Remote Similarity	0.646	NPC474098
Remote Similarity	0.646	NPC475879
Remote Similarity	0.646	NPC475995
Remote Similarity	0.6455	NPC471494
Remote Similarity	0.6446	NPC472749
Remote Similarity	0.6446	NPC472751
Remote Similarity	0.6444	NPC101372
Remote Similarity	0.6441	NPC475053
Remote Similarity	0.6429	NPC316186
Remote Similarity	0.6429	NPC106051
Remote Similarity	0.6423	NPC133625
Remote Similarity	0.6423	NPC298484
Remote Similarity	0.6422	NPC477786
Remote Similarity	0.6422	NPC477784
Remote Similarity	0.6422	NPC477785
Remote Similarity	0.641	NPC266842
Remote Similarity	0.6404	NPC314500
Remote Similarity	0.6396	NPC234038
Remote Similarity	0.6396	NPC311163
Remote Similarity	0.6393	NPC469853
Remote Similarity	0.6393	NPC315531
Remote Similarity	0.6391	NPC68293
Remote Similarity	0.6391	NPC262845
Remote Similarity	0.6372	NPC471054
Remote Similarity	0.6364	NPC9868
Remote Similarity	0.6364	NPC160493
Remote Similarity	0.6364	NPC472748
Remote Similarity	0.6364	NPC74035
Remote Similarity	0.6357	NPC477515
Remote Similarity	0.6357	NPC314268
Remote Similarity	0.6357	NPC313802
Remote Similarity	0.6357	NPC67917
Remote Similarity	0.6356	NPC475653
Remote Similarity	0.6348	NPC472196
Remote Similarity	0.6348	NPC469645
Remote Similarity	0.6348	NPC238090
Remote Similarity	0.6348	NPC469692
Remote Similarity	0.6348	NPC476049
Remote Similarity	0.6348	NPC472195
Remote Similarity	0.6341	NPC193765
Remote Similarity	0.6339	NPC300779
Remote Similarity	0.6339	NPC316138
Remote Similarity	0.6339	NPC241054
Remote Similarity	0.6339	NPC313658
Remote Similarity	0.6333	NPC128501
Remote Similarity	0.633	NPC474291
Remote Similarity	0.6328	NPC6531
Remote Similarity	0.6325	NPC475503
Remote Similarity	0.6325	NPC255410
Remote Similarity	0.6321	NPC471061
Remote Similarity	0.6316	NPC474761
Remote Similarity	0.6316	NPC313670
Remote Similarity	0.6316	NPC281942
Remote Similarity	0.6316	NPC232426
Remote Similarity	0.6316	NPC473448
Remote Similarity	0.6316	NPC476004
Remote Similarity	0.6316	NPC166554
Remote Similarity	0.6316	NPC265856
Remote Similarity	0.6311	NPC472433
Remote Similarity	0.6311	NPC469852
Remote Similarity	0.6306	NPC137033
Remote Similarity	0.6306	NPC11804
Remote Similarity	0.6306	NPC261380
Remote Similarity	0.6299	NPC103391
Remote Similarity	0.6299	NPC472536
Remote Similarity	0.6293	NPC477241
Remote Similarity	0.6293	NPC159698
Remote Similarity	0.6293	NPC65829
Remote Similarity	0.6293	NPC121825
Remote Similarity	0.629	NPC175585
Remote Similarity	0.6283	NPC475739
Remote Similarity	0.6283	NPC472011
Remote Similarity	0.6281	NPC472750
Remote Similarity	0.6281	NPC473624
Remote Similarity	0.6281	NPC472747
Remote Similarity	0.6273	NPC161045
Remote Similarity	0.6273	NPC471595
Remote Similarity	0.6271	NPC472162
Remote Similarity	0.6271	NPC40812
Remote Similarity	0.6271	NPC472166
Remote Similarity	0.6271	NPC239895
Remote Similarity	0.6271	NPC167380
Remote Similarity	0.6271	NPC476344
Remote Similarity	0.6271	NPC120299
Remote Similarity	0.6262	NPC475994
Remote Similarity	0.6262	NPC192006
Remote Similarity	0.6262	NPC231739
Remote Similarity	0.6261	NPC141831
Remote Similarity	0.6261	NPC472264
Remote Similarity	0.625	NPC116575
Remote Similarity	0.625	NPC30196
Remote Similarity	0.625	NPC469483
Remote Similarity	0.6241	NPC471672
Remote Similarity	0.6241	NPC204639
Remote Similarity	0.6239	NPC150041
Remote Similarity	0.6239	NPC300710
Remote Similarity	0.6239	NPC36954
Remote Similarity	0.6239	NPC315731
Remote Similarity	0.623	NPC469958
Remote Similarity	0.6228	NPC115179
Remote Similarity	0.6228	NPC307092
Remote Similarity	0.6228	NPC139418
Remote Similarity	0.6228	NPC106040
Remote Similarity	0.6228	NPC51358
Remote Similarity	0.6228	NPC295448
Remote Similarity	0.6218	NPC234542
Remote Similarity	0.6218	NPC187268
Remote Similarity	0.6216	NPC14575
Remote Similarity	0.6216	NPC31086
Remote Similarity	0.6216	NPC196487
Remote Similarity	0.6212	NPC190663
Remote Similarity	0.621	NPC473807
Remote Similarity	0.6207	NPC189651

Drug Structure

NPD7116 OpenBabel08211711362D 45 46 0 0 1 0 0 0 0 0999 V2000 -1.9448 -3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -4.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1773 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -3.6852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9762 -3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -1.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1899 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2773 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -3.7476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5452 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -2.5262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5936 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 -4.2306 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 -3.1433 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -4.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 1.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -4.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -5.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -5.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -5.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 4 17 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 1 1 6 0 0 0 15 27 1 0 0 0 0 16 3 1 1 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 2 0 0 0 0 21 26 1 0 0 0 0 21 37 1 1 0 0 0 22 24 1 0 0 0 0 22 38 1 6 0 0 0 23 29 1 0 0 0 0 24 33 1 6 0 0 0 25 34 2 0 0 0 0 26 39 1 6 0 0 0 27 31 2 3 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 36 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 33 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000547
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5351275
ChEBI
CAS Number

Drug Properties

Molecular Weight	545.27
ALogP	1.2241
MLogP	3.33
XLogP	1.725
HDA	11
HBD	5
Rotatable Bonds	14
TPSA	184.75
RO5 Violation	1