NPASS drugs

Drug Information

Drug ID:	NPD6068
Drug Name:	MK-0812
Molecular Formula:	C24H34F3N3O3
Canonical SMILES:	CO[C@@H]1COCCC1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2c(C1)cc(cn2)C(F)(F)F
Standard InCHI:	InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20?,21-,23+/m1/s1
Standard InCHIKey:	MTMDXAIUENDNDL-DLYFZQMMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6068

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	221
0.1-0.2	1323
0.2-0.3	10792
0.3-0.4	13731
0.4-0.5	2183
0.5-0.6	1780
0.6-0.7	851
0.7-0.8	9
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	0.7556	NPC476446
Intermediate Similarity	0.7556	NPC78375
Intermediate Similarity	0.7556	NPC469813
Intermediate Similarity	0.7188	NPC228835
Intermediate Similarity	0.7062	NPC281049
Intermediate Similarity	0.7026	NPC94752
Intermediate Similarity	0.7011	NPC65408
Intermediate Similarity	0.7005	NPC478158
Intermediate Similarity	0.7	NPC292361
Remote Similarity	0.6995	NPC300183
Remote Similarity	0.6979	NPC248462
Remote Similarity	0.6979	NPC11126
Remote Similarity	0.6935	NPC194881
Remote Similarity	0.6919	NPC478157
Remote Similarity	0.6904	NPC17059
Remote Similarity	0.6898	NPC271797
Remote Similarity	0.6898	NPC64216
Remote Similarity	0.6898	NPC21174
Remote Similarity	0.6891	NPC141377
Remote Similarity	0.6888	NPC472107
Remote Similarity	0.6888	NPC79062
Remote Similarity	0.6885	NPC251391
Remote Similarity	0.6884	NPC117244
Remote Similarity	0.6884	NPC473763
Remote Similarity	0.6878	NPC155143
Remote Similarity	0.6872	NPC54744
Remote Similarity	0.6859	NPC477976
Remote Similarity	0.6859	NPC161861
Remote Similarity	0.6847	NPC149708
Remote Similarity	0.6842	NPC162860
Remote Similarity	0.6832	NPC245916
Remote Similarity	0.6829	NPC475506
Remote Similarity	0.6825	NPC56233
Remote Similarity	0.6814	NPC123395
Remote Similarity	0.6814	NPC474767
Remote Similarity	0.6813	NPC123906
Remote Similarity	0.6809	NPC474217
Remote Similarity	0.6802	NPC99939
Remote Similarity	0.6802	NPC308931
Remote Similarity	0.6796	NPC472063
Remote Similarity	0.6796	NPC472062
Remote Similarity	0.6796	NPC472069
Remote Similarity	0.6786	NPC143533
Remote Similarity	0.6784	NPC213629
Remote Similarity	0.6782	NPC20593
Remote Similarity	0.6776	NPC473878
Remote Similarity	0.6769	NPC477042
Remote Similarity	0.6768	NPC478077
Remote Similarity	0.6766	NPC472113
Remote Similarity	0.6755	NPC71079
Remote Similarity	0.6753	NPC84827
Remote Similarity	0.6753	NPC14113
Remote Similarity	0.6753	NPC145885
Remote Similarity	0.6751	NPC472119
Remote Similarity	0.6751	NPC477003
Remote Similarity	0.675	NPC472112
Remote Similarity	0.6746	NPC54420
Remote Similarity	0.6745	NPC75634
Remote Similarity	0.6739	NPC470233
Remote Similarity	0.6729	NPC470731
Remote Similarity	0.672	NPC311276
Remote Similarity	0.6715	NPC476874
Remote Similarity	0.6702	NPC470680
Remote Similarity	0.6702	NPC100104
Remote Similarity	0.6701	NPC472109
Remote Similarity	0.6701	NPC472110
Remote Similarity	0.67	NPC289299
Remote Similarity	0.67	NPC294693
Remote Similarity	0.67	NPC57994
Remote Similarity	0.6699	NPC277350
Remote Similarity	0.6685	NPC313889
Remote Similarity	0.6684	NPC15840
Remote Similarity	0.6684	NPC213914
Remote Similarity	0.6684	NPC193740
Remote Similarity	0.6684	NPC477975
Remote Similarity	0.6684	NPC167635
Remote Similarity	0.6683	NPC473640
Remote Similarity	0.6683	NPC477044
Remote Similarity	0.6683	NPC171317
Remote Similarity	0.6683	NPC52557
Remote Similarity	0.6683	NPC66210
Remote Similarity	0.6683	NPC477041
Remote Similarity	0.6682	NPC313640
Remote Similarity	0.6682	NPC223791
Remote Similarity	0.6682	NPC107077
Remote Similarity	0.6682	NPC472070
Remote Similarity	0.6667	NPC146373
Remote Similarity	0.6667	NPC166424
Remote Similarity	0.6667	NPC64436
Remote Similarity	0.6667	NPC258480
Remote Similarity	0.6667	NPC470730
Remote Similarity	0.6667	NPC245244
Remote Similarity	0.6667	NPC209362
Remote Similarity	0.6667	NPC477175
Remote Similarity	0.6652	NPC475258
Remote Similarity	0.665	NPC284338
Remote Similarity	0.665	NPC103361
Remote Similarity	0.665	NPC477045
Remote Similarity	0.665	NPC293917
Remote Similarity	0.6649	NPC474492
Remote Similarity	0.6649	NPC127730
Remote Similarity	0.6649	NPC278366
Remote Similarity	0.6649	NPC70406
Remote Similarity	0.6637	NPC475969
Remote Similarity	0.6637	NPC475859
Remote Similarity	0.6636	NPC234078
Remote Similarity	0.6636	NPC221100
Remote Similarity	0.6633	NPC213468
Remote Similarity	0.6632	NPC40779
Remote Similarity	0.6621	NPC312942
Remote Similarity	0.6621	NPC327095
Remote Similarity	0.6621	NPC155444
Remote Similarity	0.6619	NPC472065
Remote Similarity	0.6619	NPC472064
Remote Similarity	0.6618	NPC214428
Remote Similarity	0.6618	NPC195239
Remote Similarity	0.6618	NPC135950
Remote Similarity	0.6618	NPC157828
Remote Similarity	0.6617	NPC196251
Remote Similarity	0.6617	NPC175474
Remote Similarity	0.6617	NPC182814
Remote Similarity	0.6617	NPC102338
Remote Similarity	0.6617	NPC111602
Remote Similarity	0.6617	NPC63199
Remote Similarity	0.6615	NPC203754
Remote Similarity	0.6615	NPC150048
Remote Similarity	0.6609	NPC475090
Remote Similarity	0.6609	NPC475105
Remote Similarity	0.6609	NPC329896
Remote Similarity	0.6607	NPC165743
Remote Similarity	0.6603	NPC98715
Remote Similarity	0.66	NPC235684
Remote Similarity	0.6599	NPC91179
Remote Similarity	0.6599	NPC469896
Remote Similarity	0.6597	NPC85918
Remote Similarity	0.6591	NPC40455
Remote Similarity	0.659	NPC174788
Remote Similarity	0.6588	NPC469577
Remote Similarity	0.6588	NPC475410
Remote Similarity	0.6588	NPC46225
Remote Similarity	0.6585	NPC472116
Remote Similarity	0.6585	NPC11445
Remote Similarity	0.6584	NPC329858
Remote Similarity	0.6584	NPC314333
Remote Similarity	0.6583	NPC165495
Remote Similarity	0.658	NPC116961
Remote Similarity	0.6578	NPC323752
Remote Similarity	0.6577	NPC476491
Remote Similarity	0.6576	NPC477974
Remote Similarity	0.6576	NPC105811
Remote Similarity	0.6574	NPC251936
Remote Similarity	0.6574	NPC470732
Remote Similarity	0.6571	NPC473376
Remote Similarity	0.6571	NPC477043
Remote Similarity	0.657	NPC100321
Remote Similarity	0.6567	NPC328798
Remote Similarity	0.6561	NPC19170
Remote Similarity	0.656	NPC315804
Remote Similarity	0.656	NPC313804
Remote Similarity	0.6559	NPC217021
Remote Similarity	0.6559	NPC470679
Remote Similarity	0.6557	NPC467188
Remote Similarity	0.6557	NPC127677
Remote Similarity	0.6555	NPC260900
Remote Similarity	0.6555	NPC193761
Remote Similarity	0.6553	NPC106824
Remote Similarity	0.6552	NPC476460
Remote Similarity	0.6552	NPC89490
Remote Similarity	0.6552	NPC472097
Remote Similarity	0.6552	NPC127647
Remote Similarity	0.6548	NPC248041
Remote Similarity	0.6548	NPC126709
Remote Similarity	0.6548	NPC133261
Remote Similarity	0.6547	NPC56109
Remote Similarity	0.6547	NPC191382
Remote Similarity	0.6547	NPC297862
Remote Similarity	0.6542	NPC320968
Remote Similarity	0.654	NPC238457
Remote Similarity	0.6538	NPC128265
Remote Similarity	0.6538	NPC312870
Remote Similarity	0.6538	NPC199851
Remote Similarity	0.6538	NPC254240
Remote Similarity	0.6538	NPC294909
Remote Similarity	0.6533	NPC139291
Remote Similarity	0.6533	NPC325093
Remote Similarity	0.6533	NPC472108
Remote Similarity	0.6533	NPC89987
Remote Similarity	0.6532	NPC909
Remote Similarity	0.6532	NPC475338
Remote Similarity	0.6532	NPC24370
Remote Similarity	0.6532	NPC319232
Remote Similarity	0.6531	NPC267885
Remote Similarity	0.6528	NPC201700
Remote Similarity	0.6522	NPC265576
Remote Similarity	0.6522	NPC34837
Remote Similarity	0.652	NPC471386
Remote Similarity	0.6518	NPC470729
Remote Similarity	0.6518	NPC477176
Remote Similarity	0.6516	NPC476817
Remote Similarity	0.6515	NPC61011

Drug Structure

NPD6068 OpenBabel08211708292D 34 37 0 0 1 0 0 0 0 0999 V2000 4.4504 2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 -0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 -3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 0.0864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0187 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -0.8436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0187 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 1.2200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6168 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6168 -3.7800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -2.9140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -4.7800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -0.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -0.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 1.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 0.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 23 1 0 0 0 0 8 30 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 29 1 6 0 0 0 19 28 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 32 1 1 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 23 15 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010467
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.26
ALogP	-0.8039
MLogP	3.11
XLogP	3.402
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	63.69
RO5 Violation	0