NPASS drugs

Drug Information

Drug ID:	NPD8412
Drug Name:	MK-3118
Molecular Formula:	C44H67N5O4
Canonical SMILES:	C[C@@](C(C)(C)C)(CO[C@H]1[C@@H](C[C@]23[C@H]([C@@]1(C)COC2)CC[C@H]1C3=CC[C@@]2([C@]1(C)CC[C@]([C@H]2C(=O)O)(C)[C@@H](C(C)C)C)C)n1ncnc1c1ccncc1)N
Standard InCHI:	InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
Standard InCHIKey:	BODYFEUFKHPRCK-ZCZMVWJSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8412

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	294
0.1-0.2	1435
0.2-0.3	5232
0.3-0.4	17662
0.4-0.5	3869
0.5-0.6	1987
0.6-0.7	411
0.7-0.8	0
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
Remote Similarity	0.6824	NPC476874
Remote Similarity	0.68	NPC327769
Remote Similarity	0.678	NPC475835
Remote Similarity	0.6777	NPC281049
Remote Similarity	0.6763	NPC477909
Remote Similarity	0.6763	NPC42678
Remote Similarity	0.6763	NPC477907
Remote Similarity	0.675	NPC54744
Remote Similarity	0.6749	NPC84815
Remote Similarity	0.6749	NPC301368
Remote Similarity	0.6748	NPC477902
Remote Similarity	0.6736	NPC477908
Remote Similarity	0.6736	NPC206343
Remote Similarity	0.6735	NPC127026
Remote Similarity	0.6735	NPC127720
Remote Similarity	0.6728	NPC477975
Remote Similarity	0.6721	NPC477901
Remote Similarity	0.6708	NPC62367
Remote Similarity	0.6707	NPC64216
Remote Similarity	0.6707	NPC471980
Remote Similarity	0.6694	NPC87152
Remote Similarity	0.6694	NPC476110
Remote Similarity	0.6694	NPC477903
Remote Similarity	0.6694	NPC475600
Remote Similarity	0.6694	NPC475631
Remote Similarity	0.6694	NPC124029
Remote Similarity	0.6694	NPC30570
Remote Similarity	0.6694	NPC211920
Remote Similarity	0.6681	NPC193761
Remote Similarity	0.668	NPC477906
Remote Similarity	0.668	NPC475303
Remote Similarity	0.668	NPC477899
Remote Similarity	0.668	NPC216428
Remote Similarity	0.668	NPC475596
Remote Similarity	0.668	NPC472555
Remote Similarity	0.668	NPC477900
Remote Similarity	0.6667	NPC471977
Remote Similarity	0.6667	NPC235364
Remote Similarity	0.6667	NPC162812
Remote Similarity	0.6667	NPC471190
Remote Similarity	0.6667	NPC475644
Remote Similarity	0.6667	NPC6981
Remote Similarity	0.6667	NPC470486
Remote Similarity	0.6653	NPC4421
Remote Similarity	0.6653	NPC30456
Remote Similarity	0.6653	NPC472762
Remote Similarity	0.6653	NPC478157
Remote Similarity	0.6652	NPC477976
Remote Similarity	0.664	NPC266192
Remote Similarity	0.6639	NPC294579
Remote Similarity	0.6639	NPC144779
Remote Similarity	0.6639	NPC6576
Remote Similarity	0.6639	NPC473115
Remote Similarity	0.6639	NPC473089
Remote Similarity	0.6639	NPC158020
Remote Similarity	0.6639	NPC212768
Remote Similarity	0.6639	NPC475778
Remote Similarity	0.6639	NPC292517
Remote Similarity	0.6639	NPC75600
Remote Similarity	0.6627	NPC477787
Remote Similarity	0.6627	NPC228377
Remote Similarity	0.6627	NPC122968
Remote Similarity	0.6627	NPC328186
Remote Similarity	0.6626	NPC251936
Remote Similarity	0.6626	NPC477912
Remote Similarity	0.6625	NPC234999
Remote Similarity	0.6614	NPC292416
Remote Similarity	0.6614	NPC316841
Remote Similarity	0.6614	NPC473689
Remote Similarity	0.6613	NPC26881
Remote Similarity	0.6613	NPC328154
Remote Similarity	0.6613	NPC235885
Remote Similarity	0.6601	NPC475406
Remote Similarity	0.6599	NPC477911
Remote Similarity	0.6598	NPC471016
Remote Similarity	0.6597	NPC18661
Remote Similarity	0.6596	NPC470279
Remote Similarity	0.6587	NPC320324
Remote Similarity	0.6587	NPC244839
Remote Similarity	0.6587	NPC319880
Remote Similarity	0.6586	NPC473506
Remote Similarity	0.6586	NPC267926
Remote Similarity	0.6583	NPC478158
Remote Similarity	0.6575	NPC38959
Remote Similarity	0.6575	NPC327904
Remote Similarity	0.6574	NPC116622
Remote Similarity	0.6573	NPC76565
Remote Similarity	0.6561	NPC237702
Remote Similarity	0.656	NPC57690
Remote Similarity	0.6557	NPC470306
Remote Similarity	0.6555	NPC289086
Remote Similarity	0.6546	NPC475137
Remote Similarity	0.6546	NPC125597
Remote Similarity	0.6546	NPC475498
Remote Similarity	0.6533	NPC213468
Remote Similarity	0.6532	NPC477788
Remote Similarity	0.6531	NPC471014
Remote Similarity	0.6531	NPC475408
Remote Similarity	0.6525	NPC249150
Remote Similarity	0.6525	NPC79129
Remote Similarity	0.6525	NPC49196
Remote Similarity	0.6525	NPC313985
Remote Similarity	0.6525	NPC476090
Remote Similarity	0.6525	NPC81654
Remote Similarity	0.6525	NPC195461
Remote Similarity	0.6522	NPC89987
Remote Similarity	0.652	NPC148860
Remote Similarity	0.6516	NPC264674
Remote Similarity	0.6515	NPC48042
Remote Similarity	0.6515	NPC304179
Remote Similarity	0.6515	NPC472550
Remote Similarity	0.6508	NPC91125
Remote Similarity	0.6506	NPC57797
Remote Similarity	0.6506	NPC250807
Remote Similarity	0.6504	NPC300688
Remote Similarity	0.6502	NPC472553
Remote Similarity	0.6496	NPC70155
Remote Similarity	0.6494	NPC146824
Remote Similarity	0.6492	NPC2395
Remote Similarity	0.649	NPC204491
Remote Similarity	0.649	NPC203614
Remote Similarity	0.6489	NPC476516
Remote Similarity	0.6483	NPC160127
Remote Similarity	0.6483	NPC50997
Remote Similarity	0.6482	NPC290529
Remote Similarity	0.6482	NPC96801
Remote Similarity	0.6482	NPC150698
Remote Similarity	0.6481	NPC315467
Remote Similarity	0.648	NPC473850
Remote Similarity	0.6473	NPC127677
Remote Similarity	0.6473	NPC258062
Remote Similarity	0.6471	NPC170751
Remote Similarity	0.6468	NPC475362
Remote Similarity	0.6461	NPC320968
Remote Similarity	0.6458	NPC478009
Remote Similarity	0.6458	NPC478010
Remote Similarity	0.6453	NPC85066
Remote Similarity	0.6453	NPC181502
Remote Similarity	0.6449	NPC319128
Remote Similarity	0.6444	NPC98715
Remote Similarity	0.6441	NPC50503
Remote Similarity	0.6434	NPC253482
Remote Similarity	0.6432	NPC225821
Remote Similarity	0.6432	NPC46225
Remote Similarity	0.6432	NPC471997
Remote Similarity	0.6429	NPC476491
Remote Similarity	0.6426	NPC473317
Remote Similarity	0.6426	NPC11445
Remote Similarity	0.6426	NPC471506
Remote Similarity	0.6423	NPC475648
Remote Similarity	0.6423	NPC62995
Remote Similarity	0.6417	NPC473376
Remote Similarity	0.6416	NPC151939
Remote Similarity	0.6414	NPC141428
Remote Similarity	0.641	NPC103230
Remote Similarity	0.6408	NPC229348
Remote Similarity	0.6408	NPC317752
Remote Similarity	0.6405	NPC63041
Remote Similarity	0.6385	NPC171393
Remote Similarity	0.6385	NPC295452
Remote Similarity	0.6383	NPC195239
Remote Similarity	0.6383	NPC157828
Remote Similarity	0.6382	NPC228331
Remote Similarity	0.6382	NPC313640
Remote Similarity	0.6371	NPC473310
Remote Similarity	0.6371	NPC477041
Remote Similarity	0.6371	NPC477044
Remote Similarity	0.6367	NPC151976
Remote Similarity	0.6367	NPC87856
Remote Similarity	0.6367	NPC318299
Remote Similarity	0.6364	NPC475601
Remote Similarity	0.6364	NPC476492
Remote Similarity	0.6364	NPC285411
Remote Similarity	0.6364	NPC14116
Remote Similarity	0.636	NPC300183
Remote Similarity	0.6356	NPC132211
Remote Similarity	0.6356	NPC477910
Remote Similarity	0.6353	NPC314882
Remote Similarity	0.6345	NPC477045
Remote Similarity	0.6342	NPC475426
Remote Similarity	0.6342	NPC35208
Remote Similarity	0.6341	NPC475602
Remote Similarity	0.6341	NPC267965
Remote Similarity	0.6339	NPC191382
Remote Similarity	0.6339	NPC134384
Remote Similarity	0.6339	NPC56109
Remote Similarity	0.6339	NPC311196
Remote Similarity	0.6333	NPC474116
Remote Similarity	0.6333	NPC162730
Remote Similarity	0.6328	NPC471004
Remote Similarity	0.6325	NPC117244
Remote Similarity	0.6325	NPC473763
Remote Similarity	0.632	NPC478006
Remote Similarity	0.6314	NPC20593
Remote Similarity	0.6311	NPC126492
Remote Similarity	0.6311	NPC271862
Remote Similarity	0.631	NPC147446
Remote Similarity	0.6303	NPC265576
Remote Similarity	0.6301	NPC75634
Remote Similarity	0.6299	NPC475258

Drug Structure

NPD8412 OpenBabel08211713022D 56 62 0 0 1 0 0 0 0 0999 V2000 7.0000 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 0.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -1.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 1.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6506 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0546 0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 0.4282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0365 -0.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7952 1.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6861 -0.5664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3416 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 1.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8771 -1.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7771 0.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8816 1.4673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8532 -1.4778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1410 0.2471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8532 -0.4926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -2.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 1.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 2.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 3.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 3.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 -1.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 4.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 9 41 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 31 2 0 0 0 0 15 20 1 0 0 0 0 15 29 2 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 41 1 0 0 0 0 20 46 2 0 0 0 0 21 46 1 0 0 0 0 23 40 1 0 0 0 0 23 52 1 0 0 0 0 24 43 1 0 0 0 0 24 53 1 0 0 0 0 25 44 1 0 0 0 0 25 52 1 0 0 0 0 26 47 1 0 0 0 0 26 48 2 0 0 0 0 27 28 1 0 0 0 0 28 3 1 6 0 0 0 28 39 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 41 1 1 0 0 0 31 44 1 0 0 0 0 32 22 1 6 0 0 0 32 35 1 0 0 0 0 32 49 1 0 0 0 0 33 40 1 1 0 0 0 33 44 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 6 0 0 0 34 42 1 0 0 0 0 35 40 1 6 0 0 0 35 53 1 0 0 0 0 36 47 2 0 0 0 0 36 49 1 0 0 0 0 37 50 2 0 0 0 0 37 51 1 0 0 0 0 38 43 1 0 0 0 0 39 7 1 6 0 0 0 40 8 1 6 0 0 0 41 42 1 1 0 0 0 42 10 1 6 0 0 0 43 11 1 6 0 0 0 43 45 1 0 0 0 0 44 22 1 1 0 0 0 45 54 1 0 0 0 0 45 55 1 0 0 0 0 48 49 1 0 0 0 0 51 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002220
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	729.52
ALogP	2.6707
MLogP	5.31
XLogP	9.678
HDA	9
HBD	2
Rotatable Bonds	22
TPSA	125.38
RO5 Violation	1