NPASS drugs

Drug Information

Drug ID:	NPD7202
Drug Name:
Molecular Formula:	C29H31F3N6O3
Canonical SMILES:	O=C(N1CC[C@@H](C1)NC1CCC(CC1)(O)c1ccc(cn1)c1ncccn1)CN=C(c1cccc(c1)C(F)(F)F)O
Standard InCHI:	InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
Standard InCHIKey:	ZNSVOHSYDRPBGI-CBQRAPNFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7202

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	458
0.1-0.2	3359
0.2-0.3	10515
0.3-0.4	11825
0.4-0.5	2223
0.5-0.6	1743
0.6-0.7	744
0.7-0.8	23
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	0.7679	NPC130570
Intermediate Similarity	0.7466	NPC471603
Intermediate Similarity	0.738	NPC103687
Intermediate Similarity	0.738	NPC132631
Intermediate Similarity	0.7269	NPC265576
Intermediate Similarity	0.7269	NPC171393
Intermediate Similarity	0.7269	NPC295452
Intermediate Similarity	0.7217	NPC472289
Intermediate Similarity	0.7124	NPC282247
Intermediate Similarity	0.7117	NPC475288
Intermediate Similarity	0.7064	NPC116622
Intermediate Similarity	0.7064	NPC69843
Intermediate Similarity	0.7054	NPC477111
Intermediate Similarity	0.7042	NPC94752
Intermediate Similarity	0.704	NPC477113
Intermediate Similarity	0.7035	NPC72956
Intermediate Similarity	0.7035	NPC54981
Intermediate Similarity	0.7019	NPC317054
Intermediate Similarity	0.7013	NPC272174
Intermediate Similarity	0.7004	NPC471194
Intermediate Similarity	0.7004	NPC471193
Intermediate Similarity	0.7004	NPC6865
Intermediate Similarity	0.7004	NPC153980
Remote Similarity	0.6987	NPC177996
Remote Similarity	0.6987	NPC147983
Remote Similarity	0.6987	NPC471192
Remote Similarity	0.6979	NPC107160
Remote Similarity	0.6933	NPC473362
Remote Similarity	0.6933	NPC166492
Remote Similarity	0.692	NPC477175
Remote Similarity	0.692	NPC470730
Remote Similarity	0.691	NPC474896
Remote Similarity	0.6907	NPC6215
Remote Similarity	0.6907	NPC476491
Remote Similarity	0.6905	NPC203754
Remote Similarity	0.6905	NPC150048
Remote Similarity	0.6903	NPC71238
Remote Similarity	0.6901	NPC48938
Remote Similarity	0.6891	NPC475969
Remote Similarity	0.6891	NPC475859
Remote Similarity	0.6886	NPC242923
Remote Similarity	0.688	NPC31097
Remote Similarity	0.6878	NPC212213
Remote Similarity	0.6862	NPC165743
Remote Similarity	0.6854	NPC477891
Remote Similarity	0.6853	NPC473310
Remote Similarity	0.6844	NPC473376
Remote Similarity	0.6844	NPC475070
Remote Similarity	0.6844	NPC39092
Remote Similarity	0.684	NPC477110
Remote Similarity	0.6837	NPC15102
Remote Similarity	0.6835	NPC323244
Remote Similarity	0.6825	NPC74619
Remote Similarity	0.6824	NPC250178
Remote Similarity	0.682	NPC213629
Remote Similarity	0.6818	NPC184225
Remote Similarity	0.6812	NPC320968
Remote Similarity	0.6797	NPC250835
Remote Similarity	0.6793	NPC2497
Remote Similarity	0.6791	NPC165495
Remote Similarity	0.679	NPC41679
Remote Similarity	0.6778	NPC326363
Remote Similarity	0.6769	NPC5145
Remote Similarity	0.675	NPC476451
Remote Similarity	0.675	NPC21461
Remote Similarity	0.6749	NPC28945
Remote Similarity	0.6738	NPC476041
Remote Similarity	0.6738	NPC304926
Remote Similarity	0.6738	NPC469727
Remote Similarity	0.6738	NPC477715
Remote Similarity	0.6736	NPC156003
Remote Similarity	0.6736	NPC325976
Remote Similarity	0.673	NPC208060
Remote Similarity	0.6727	NPC324149
Remote Similarity	0.6726	NPC470499
Remote Similarity	0.6726	NPC239954
Remote Similarity	0.6722	NPC328924
Remote Similarity	0.6719	NPC63109
Remote Similarity	0.6713	NPC228835
Remote Similarity	0.6709	NPC64216
Remote Similarity	0.6709	NPC477714
Remote Similarity	0.6708	NPC470729
Remote Similarity	0.6708	NPC477176
Remote Similarity	0.6698	NPC144114
Remote Similarity	0.6697	NPC198673
Remote Similarity	0.6697	NPC254762
Remote Similarity	0.6696	NPC470500
Remote Similarity	0.6695	NPC471506
Remote Similarity	0.6695	NPC470731
Remote Similarity	0.6695	NPC186351
Remote Similarity	0.6683	NPC78375
Remote Similarity	0.6683	NPC476446
Remote Similarity	0.6683	NPC469813
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6681	NPC314957
Remote Similarity	0.6681	NPC48317
Remote Similarity	0.6681	NPC54744
Remote Similarity	0.6681	NPC211813
Remote Similarity	0.668	NPC160666
Remote Similarity	0.668	NPC477177
Remote Similarity	0.668	NPC474877
Remote Similarity	0.6667	NPC314882
Remote Similarity	0.6667	NPC63751
Remote Similarity	0.6667	NPC238945
Remote Similarity	0.6667	NPC470497
Remote Similarity	0.6667	NPC133366
Remote Similarity	0.6667	NPC131718
Remote Similarity	0.6667	NPC477633
Remote Similarity	0.6653	NPC319232
Remote Similarity	0.6653	NPC24370
Remote Similarity	0.6653	NPC89987
Remote Similarity	0.6652	NPC478157
Remote Similarity	0.6652	NPC99666
Remote Similarity	0.6652	NPC168911
Remote Similarity	0.6651	NPC16659
Remote Similarity	0.664	NPC473312
Remote Similarity	0.6639	NPC477549
Remote Similarity	0.6639	NPC476817
Remote Similarity	0.6638	NPC281049
Remote Similarity	0.6637	NPC469308
Remote Similarity	0.6636	NPC59269
Remote Similarity	0.6635	NPC164664
Remote Similarity	0.6627	NPC478006
Remote Similarity	0.6626	NPC477861
Remote Similarity	0.6626	NPC63279
Remote Similarity	0.6624	NPC251936
Remote Similarity	0.6624	NPC473317
Remote Similarity	0.6623	NPC470505
Remote Similarity	0.6622	NPC100321
Remote Similarity	0.6622	NPC293917
Remote Similarity	0.6621	NPC17059
Remote Similarity	0.6619	NPC49217
Remote Similarity	0.661	NPC308906
Remote Similarity	0.6608	NPC328596
Remote Similarity	0.6608	NPC328318
Remote Similarity	0.6605	NPC11126
Remote Similarity	0.6605	NPC265710
Remote Similarity	0.6603	NPC162268
Remote Similarity	0.6602	NPC315467
Remote Similarity	0.6599	NPC81175
Remote Similarity	0.6598	NPC297642
Remote Similarity	0.6597	NPC312942
Remote Similarity	0.6597	NPC327095
Remote Similarity	0.658	NPC478158
Remote Similarity	0.6578	NPC171317
Remote Similarity	0.6578	NPC473640
Remote Similarity	0.6577	NPC478009
Remote Similarity	0.6577	NPC478010
Remote Similarity	0.6569	NPC40455
Remote Similarity	0.6565	NPC243850
Remote Similarity	0.6564	NPC475506
Remote Similarity	0.6561	NPC95783
Remote Similarity	0.656	NPC284678
Remote Similarity	0.656	NPC472294
Remote Similarity	0.6556	NPC476492
Remote Similarity	0.6555	NPC124542
Remote Similarity	0.6555	NPC471177
Remote Similarity	0.6555	NPC59779
Remote Similarity	0.6547	NPC474177
Remote Similarity	0.6543	NPC477112
Remote Similarity	0.6542	NPC19170
Remote Similarity	0.6542	NPC469938
Remote Similarity	0.6542	NPC125597
Remote Similarity	0.6538	NPC473757
Remote Similarity	0.6535	NPC155143
Remote Similarity	0.6534	NPC471891
Remote Similarity	0.6533	NPC77555
Remote Similarity	0.6526	NPC476688
Remote Similarity	0.6526	NPC476686
Remote Similarity	0.6526	NPC105758
Remote Similarity	0.6525	NPC267811
Remote Similarity	0.6524	NPC102423
Remote Similarity	0.6524	NPC97367
Remote Similarity	0.6522	NPC471191
Remote Similarity	0.6522	NPC317373
Remote Similarity	0.6516	NPC321708
Remote Similarity	0.6509	NPC476116
Remote Similarity	0.6509	NPC278874
Remote Similarity	0.6509	NPC162860
Remote Similarity	0.6507	NPC200836
Remote Similarity	0.6507	NPC53144
Remote Similarity	0.6504	NPC192315
Remote Similarity	0.6502	NPC115595
Remote Similarity	0.65	NPC229893
Remote Similarity	0.65	NPC171171
Remote Similarity	0.65	NPC474707
Remote Similarity	0.6498	NPC475736
Remote Similarity	0.6496	NPC110602
Remote Similarity	0.6496	NPC75726
Remote Similarity	0.6496	NPC31385
Remote Similarity	0.6496	NPC75634
Remote Similarity	0.6494	NPC54420
Remote Similarity	0.6494	NPC471155
Remote Similarity	0.6494	NPC470786
Remote Similarity	0.6493	NPC471178
Remote Similarity	0.6491	NPC300183
Remote Similarity	0.649	NPC212742
Remote Similarity	0.649	NPC220852
Remote Similarity	0.649	NPC323752

Drug Structure

NPD7202 OpenBabel08211711362D 44 48 0 0 1 0 0 0 0 0999 V2000 -11.3551 2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4596 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1641 2.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1665 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1822 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7551 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8246 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3732 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0776 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.8301 0.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9461 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4777 -0.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -13.8867 3.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8812 3.1825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -14.4744 2.2690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.7821 4.0725 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6687 -0.6744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0326 -0.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0506 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3912 -0.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2002 0.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 33 1 0 0 0 0 13 34 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 25 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 22 37 1 0 0 0 0 23 37 1 1 0 0 0 24 28 1 0 0 0 0 24 35 2 0 0 0 0 25 38 1 0 0 0 0 25 39 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 36 2 3 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000092
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11192346
ChEBI
CAS Number

Drug Properties

Molecular Weight	568.24
ALogP	-1.4161
MLogP	3.33
XLogP	4.235
HDA	9
HBD	3
Rotatable Bonds	14
TPSA	123.83
RO5 Violation	0