NPASS drugs

Drug Information

Drug ID:	NPD6363
Drug Name:
Molecular Formula:	C25H34F3N5O2
Canonical SMILES:	OC(=NC1C2CC3CC1CC(C2)(C3)C(=N)O)C(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C
Standard InCHI:	InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
Standard InCHIKey:	CLHMYBJIOZXCEX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6363

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	347
0.1-0.2	2387
0.2-0.3	14319
0.3-0.4	9212
0.4-0.5	2264
0.5-0.6	1788
0.6-0.7	564
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	0.7283	NPC98187
Intermediate Similarity	0.7228	NPC477975
Intermediate Similarity	0.7135	NPC477974
Intermediate Similarity	0.71	NPC265576
Intermediate Similarity	0.7083	NPC471311
Intermediate Similarity	0.7083	NPC471313
Intermediate Similarity	0.7049	NPC129721
Intermediate Similarity	0.7037	NPC477976
Intermediate Similarity	0.7018	NPC471322
Remote Similarity	0.699	NPC473362
Remote Similarity	0.699	NPC166492
Remote Similarity	0.6989	NPC476446
Remote Similarity	0.6989	NPC78375
Remote Similarity	0.6989	NPC469813
Remote Similarity	0.6942	NPC475288
Remote Similarity	0.6915	NPC160105
Remote Similarity	0.6911	NPC469938
Remote Similarity	0.6911	NPC317054
Remote Similarity	0.6891	NPC133261
Remote Similarity	0.6875	NPC203754
Remote Similarity	0.6875	NPC150048
Remote Similarity	0.6865	NPC193740
Remote Similarity	0.6865	NPC167635
Remote Similarity	0.6853	NPC94752
Remote Similarity	0.684	NPC250835
Remote Similarity	0.6835	NPC2497
Remote Similarity	0.6825	NPC474561
Remote Similarity	0.6825	NPC49954
Remote Similarity	0.6821	NPC324611
Remote Similarity	0.6791	NPC81229
Remote Similarity	0.6791	NPC255229
Remote Similarity	0.6789	NPC63751
Remote Similarity	0.6789	NPC201700
Remote Similarity	0.6784	NPC173028
Remote Similarity	0.6784	NPC65215
Remote Similarity	0.6777	NPC54981
Remote Similarity	0.6772	NPC471178
Remote Similarity	0.6771	NPC472123
Remote Similarity	0.6771	NPC314603
Remote Similarity	0.6755	NPC471177
Remote Similarity	0.6755	NPC124542
Remote Similarity	0.6755	NPC59779
Remote Similarity	0.6753	NPC326575
Remote Similarity	0.6751	NPC472294
Remote Similarity	0.675	NPC95783
Remote Similarity	0.6744	NPC473310
Remote Similarity	0.6734	NPC204565
Remote Similarity	0.6731	NPC473376
Remote Similarity	0.6723	NPC471312
Remote Similarity	0.672	NPC474217
Remote Similarity	0.672	NPC194640
Remote Similarity	0.6719	NPC201634
Remote Similarity	0.6717	NPC15102
Remote Similarity	0.6716	NPC473763
Remote Similarity	0.6716	NPC117244
Remote Similarity	0.6705	NPC475090
Remote Similarity	0.6705	NPC329896
Remote Similarity	0.6705	NPC475105
Remote Similarity	0.6703	NPC25008
Remote Similarity	0.6703	NPC469760
Remote Similarity	0.6703	NPC469786
Remote Similarity	0.6703	NPC73952
Remote Similarity	0.6703	NPC469765
Remote Similarity	0.6703	NPC469763
Remote Similarity	0.6703	NPC259644
Remote Similarity	0.6702	NPC317430
Remote Similarity	0.6701	NPC472110
Remote Similarity	0.6701	NPC472122
Remote Similarity	0.6701	NPC24594
Remote Similarity	0.6701	NPC472109
Remote Similarity	0.67	NPC213629
Remote Similarity	0.6684	NPC300688
Remote Similarity	0.6684	NPC187827
Remote Similarity	0.6684	NPC472105
Remote Similarity	0.6683	NPC474707
Remote Similarity	0.6667	NPC153980
Remote Similarity	0.6667	NPC282231
Remote Similarity	0.6667	NPC6865
Remote Similarity	0.6667	NPC71079
Remote Similarity	0.6667	NPC146373
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.6667	NPC70922
Remote Similarity	0.6667	NPC212376
Remote Similarity	0.6667	NPC245244
Remote Similarity	0.6667	NPC166424
Remote Similarity	0.6667	NPC477714
Remote Similarity	0.6667	NPC80597
Remote Similarity	0.6667	NPC75540
Remote Similarity	0.6667	NPC211572
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.6651	NPC471506
Remote Similarity	0.6651	NPC475422
Remote Similarity	0.665	NPC474177
Remote Similarity	0.665	NPC317030
Remote Similarity	0.6649	NPC49217
Remote Similarity	0.6647	NPC290094
Remote Similarity	0.6647	NPC89490
Remote Similarity	0.6635	NPC71238
Remote Similarity	0.6635	NPC87755
Remote Similarity	0.6634	NPC229332
Remote Similarity	0.6633	NPC248462
Remote Similarity	0.6629	NPC101165
Remote Similarity	0.6629	NPC251722
Remote Similarity	0.6629	NPC314102
Remote Similarity	0.662	NPC72956
Remote Similarity	0.6618	NPC133366
Remote Similarity	0.6616	NPC139291
Remote Similarity	0.6616	NPC472108
Remote Similarity	0.6614	NPC279918
Remote Similarity	0.6608	NPC476322
Remote Similarity	0.6606	NPC103687
Remote Similarity	0.6606	NPC132631
Remote Similarity	0.6601	NPC477167
Remote Similarity	0.6601	NPC473342
Remote Similarity	0.6596	NPC469762
Remote Similarity	0.6592	NPC477175
Remote Similarity	0.6592	NPC470730
Remote Similarity	0.6588	NPC329825
Remote Similarity	0.6582	NPC68354
Remote Similarity	0.6582	NPC151939
Remote Similarity	0.658	NPC194411
Remote Similarity	0.6579	NPC16667
Remote Similarity	0.6577	NPC476492
Remote Similarity	0.6574	NPC251936
Remote Similarity	0.6571	NPC69914
Remote Similarity	0.6566	NPC233936
Remote Similarity	0.6564	NPC189812
Remote Similarity	0.6564	NPC329688
Remote Similarity	0.6562	NPC278366
Remote Similarity	0.6562	NPC475859
Remote Similarity	0.6562	NPC475969
Remote Similarity	0.6562	NPC127730
Remote Similarity	0.6561	NPC67056
Remote Similarity	0.6559	NPC470233
Remote Similarity	0.6558	NPC475602
Remote Similarity	0.6558	NPC473757
Remote Similarity	0.6548	NPC213468
Remote Similarity	0.6548	NPC232340
Remote Similarity	0.6545	NPC469541
Remote Similarity	0.6545	NPC311276
Remote Similarity	0.6544	NPC477715
Remote Similarity	0.6543	NPC285469
Remote Similarity	0.6543	NPC469785
Remote Similarity	0.6542	NPC320968
Remote Similarity	0.6538	NPC477977
Remote Similarity	0.6538	NPC20144
Remote Similarity	0.6535	NPC472289
Remote Similarity	0.6533	NPC165743
Remote Similarity	0.6533	NPC19679
Remote Similarity	0.6532	NPC202957
Remote Similarity	0.6532	NPC169625
Remote Similarity	0.6531	NPC280852
Remote Similarity	0.6517	NPC478077
Remote Similarity	0.6515	NPC15840
Remote Similarity	0.6514	NPC476131
Remote Similarity	0.6512	NPC471194
Remote Similarity	0.6512	NPC471193
Remote Similarity	0.651	NPC85918
Remote Similarity	0.6505	NPC40070
Remote Similarity	0.6502	NPC469470
Remote Similarity	0.6502	NPC469501
Remote Similarity	0.6502	NPC6215
Remote Similarity	0.65	NPC228835
Remote Similarity	0.65	NPC165495
Remote Similarity	0.6498	NPC472027
Remote Similarity	0.6498	NPC471192
Remote Similarity	0.6498	NPC470731
Remote Similarity	0.6495	NPC280548
Remote Similarity	0.6492	NPC470203
Remote Similarity	0.649	NPC100321
Remote Similarity	0.6489	NPC207726
Remote Similarity	0.6488	NPC240136
Remote Similarity	0.6488	NPC297486
Remote Similarity	0.6488	NPC471402
Remote Similarity	0.6481	NPC54744
Remote Similarity	0.648	NPC275305
Remote Similarity	0.648	NPC37423
Remote Similarity	0.6477	NPC54988
Remote Similarity	0.6474	NPC56765
Remote Similarity	0.6473	NPC232130
Remote Similarity	0.6471	NPC469975
Remote Similarity	0.6462	NPC158129
Remote Similarity	0.6458	NPC473057
Remote Similarity	0.645	NPC143533
Remote Similarity	0.6444	NPC69843
Remote Similarity	0.6442	NPC473640
Remote Similarity	0.6442	NPC171317
Remote Similarity	0.6441	NPC64216
Remote Similarity	0.6441	NPC256893
Remote Similarity	0.644	NPC470204
Remote Similarity	0.6439	NPC477166
Remote Similarity	0.6439	NPC304187
Remote Similarity	0.6433	NPC48564
Remote Similarity	0.6433	NPC182570
Remote Similarity	0.6433	NPC265605
Remote Similarity	0.6432	NPC471997
Remote Similarity	0.6432	NPC16659
Remote Similarity	0.6429	NPC469308
Remote Similarity	0.6429	NPC476491
Remote Similarity	0.6425	NPC470508

Drug Structure

NPD6363 OpenBabel08211709092D 38 42 0 0 1 0 0 0 0 0999 V2000 -1.6540 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -5.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -4.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 3.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -5.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 3.8731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8460 3.0070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6540 2.1410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6540 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -3.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 2.1410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8675 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 4.3805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6540 -6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -7.4571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -6.5910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -7.0910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -1.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -4.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -2.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -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 1.8460 -0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 30 2 0 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 31 2 3 0 0 0 22 35 1 0 0 0 0 23 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001987
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11670435
ChEBI
CAS Number

Drug Properties

Molecular Weight	493.27
ALogP	1.2396
MLogP	3.11
XLogP	4.246
HDA	7
HBD	3
Rotatable Bonds	13
TPSA	96.04
RO5 Violation	0