NPASS drugs

Drug Information

Drug ID:	NPD8119
Drug Name:	KRI-1314
Molecular Formula:	C38H51N5O7
Canonical SMILES:	CC(OC(=O)[C@@H]([C@@H](N=C([C@@H](N=C([C@H](Cc1cccc2c1cccc2)CC(=O)N1CCOCC1)O)Cc1[nH]cnc1)O)CC1CCCCC1)O)C
Standard InCHI:	InChI=1S/C38H51N5O7/c1-25(2)50-38(48)35(45)32(19-26-9-4-3-5-10-26)41-37(47)33(22-30-23-39-24-40-30)42-36(46)29(21-34(44)43-15-17-49-18-16-43)20-28-13-8-12-27-11-6-7-14-31(27)28/h6-8,11-14,23-26,29,32-33,35,45H,3-5,9-10,15-22H2,1-2H3,(H,39,40)(H,41,47)(H,42,46)/t29-,32+,33+,35-/m1/s1
Standard InCHIKey:	NQXSBCTYTMQGGJ-ICAZUDSDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8119

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	238
0.1-0.2	1320
0.2-0.3	6235
0.3-0.4	17070
0.4-0.5	3356
0.5-0.6	2035
0.6-0.7	598
0.7-0.8	37
0.8-0.85	1
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	0.8211	NPC238945
Intermediate Similarity	0.7832	NPC64216
Intermediate Similarity	0.7749	NPC328924
Intermediate Similarity	0.7652	NPC323244
Intermediate Similarity	0.7611	NPC281049
Intermediate Similarity	0.7589	NPC54744
Intermediate Similarity	0.7521	NPC89987
Intermediate Similarity	0.7436	NPC69843
Intermediate Similarity	0.7411	NPC478158
Intermediate Similarity	0.7401	NPC478157
Intermediate Similarity	0.7341	NPC315467
Intermediate Similarity	0.7312	NPC478009
Intermediate Similarity	0.7312	NPC478010
Intermediate Similarity	0.7309	NPC473376
Intermediate Similarity	0.7287	NPC314882
Intermediate Similarity	0.7269	NPC323752
Intermediate Similarity	0.7269	NPC320968
Intermediate Similarity	0.7252	NPC54537
Intermediate Similarity	0.724	NPC478006
Intermediate Similarity	0.7237	NPC75634
Intermediate Similarity	0.722	NPC476874
Intermediate Similarity	0.7186	NPC477633
Intermediate Similarity	0.7173	NPC56109
Intermediate Similarity	0.7173	NPC191382
Intermediate Similarity	0.7118	NPC54981
Intermediate Similarity	0.7104	NPC478012
Intermediate Similarity	0.7104	NPC478011
Intermediate Similarity	0.7089	NPC319232
Intermediate Similarity	0.7089	NPC24370
Intermediate Similarity	0.7077	NPC314176
Intermediate Similarity	0.7069	NPC471192
Intermediate Similarity	0.7059	NPC476491
Intermediate Similarity	0.7034	NPC155444
Intermediate Similarity	0.7031	NPC162860
Intermediate Similarity	0.7013	NPC153980
Intermediate Similarity	0.7013	NPC6865
Intermediate Similarity	0.7009	NPC293917
Intermediate Similarity	0.7009	NPC477714
Remote Similarity	0.6992	NPC295452
Remote Similarity	0.6992	NPC171393
Remote Similarity	0.6991	NPC193761
Remote Similarity	0.6987	NPC71238
Remote Similarity	0.6971	NPC475859
Remote Similarity	0.6971	NPC475969
Remote Similarity	0.697	NPC72956
Remote Similarity	0.6965	NPC242872
Remote Similarity	0.6965	NPC125181
Remote Similarity	0.6965	NPC263117
Remote Similarity	0.6965	NPC314056
Remote Similarity	0.6947	NPC475506
Remote Similarity	0.6943	NPC54420
Remote Similarity	0.6929	NPC477175
Remote Similarity	0.6929	NPC470730
Remote Similarity	0.6916	NPC155143
Remote Similarity	0.6901	NPC474877
Remote Similarity	0.6894	NPC477715
Remote Similarity	0.6885	NPC478013
Remote Similarity	0.6882	NPC477634
Remote Similarity	0.6872	NPC165743
Remote Similarity	0.6867	NPC471194
Remote Similarity	0.6867	NPC471193
Remote Similarity	0.686	NPC477176
Remote Similarity	0.686	NPC470729
Remote Similarity	0.6844	NPC63279
Remote Similarity	0.6833	NPC125597
Remote Similarity	0.6831	NPC477177
Remote Similarity	0.6818	NPC94752
Remote Similarity	0.6816	NPC297642
Remote Similarity	0.6814	NPC473640
Remote Similarity	0.681	NPC223791
Remote Similarity	0.681	NPC107077
Remote Similarity	0.6802	NPC478029
Remote Similarity	0.6798	NPC14812
Remote Similarity	0.6784	NPC100321
Remote Similarity	0.678	NPC321939
Remote Similarity	0.6777	NPC476492
Remote Similarity	0.6773	NPC477118
Remote Similarity	0.6771	NPC117244
Remote Similarity	0.6771	NPC473763
Remote Similarity	0.6766	NPC282247
Remote Similarity	0.6757	NPC213629
Remote Similarity	0.6742	NPC477120
Remote Similarity	0.6737	NPC313640
Remote Similarity	0.6724	NPC323927
Remote Similarity	0.6723	NPC473310
Remote Similarity	0.6721	NPC478028
Remote Similarity	0.6709	NPC177996
Remote Similarity	0.6709	NPC251936
Remote Similarity	0.6709	NPC147983
Remote Similarity	0.6708	NPC475258
Remote Similarity	0.6708	NPC473317
Remote Similarity	0.6707	NPC323198
Remote Similarity	0.6694	NPC28945
Remote Similarity	0.6693	NPC477107
Remote Similarity	0.6693	NPC477109
Remote Similarity	0.6693	NPC477108
Remote Similarity	0.6681	NPC249150
Remote Similarity	0.6681	NPC195461
Remote Similarity	0.6681	NPC79129
Remote Similarity	0.6681	NPC49196
Remote Similarity	0.6681	NPC81654
Remote Similarity	0.6681	NPC313985
Remote Similarity	0.668	NPC472846
Remote Similarity	0.6667	NPC475338
Remote Similarity	0.6667	NPC171317
Remote Similarity	0.6667	NPC909
Remote Similarity	0.6667	NPC315555
Remote Similarity	0.6653	NPC201831
Remote Similarity	0.6653	NPC17487
Remote Similarity	0.6653	NPC326363
Remote Similarity	0.6641	NPC74619
Remote Similarity	0.664	NPC472207
Remote Similarity	0.6639	NPC470731
Remote Similarity	0.6627	NPC285343
Remote Similarity	0.6626	NPC474196
Remote Similarity	0.6626	NPC235885
Remote Similarity	0.6624	NPC229348
Remote Similarity	0.6613	NPC158055
Remote Similarity	0.6609	NPC470497
Remote Similarity	0.6606	NPC469358
Remote Similarity	0.6594	NPC50503
Remote Similarity	0.6594	NPC265576
Remote Similarity	0.6592	NPC62749
Remote Similarity	0.6592	NPC235684
Remote Similarity	0.6582	NPC75726
Remote Similarity	0.6582	NPC31385
Remote Similarity	0.6582	NPC110602
Remote Similarity	0.658	NPC300183
Remote Similarity	0.6578	NPC95783
Remote Similarity	0.6577	NPC228835
Remote Similarity	0.6575	NPC477119
Remote Similarity	0.6573	NPC220852
Remote Similarity	0.657	NPC2395
Remote Similarity	0.657	NPC471506
Remote Similarity	0.6569	NPC470732
Remote Similarity	0.6568	NPC234999
Remote Similarity	0.6556	NPC313804
Remote Similarity	0.6556	NPC315804
Remote Similarity	0.6555	NPC234078
Remote Similarity	0.6555	NPC221100
Remote Similarity	0.6553	NPC314957
Remote Similarity	0.6546	NPC325976
Remote Similarity	0.6545	NPC213468
Remote Similarity	0.6545	NPC100547
Remote Similarity	0.6545	NPC33949
Remote Similarity	0.6533	NPC321708
Remote Similarity	0.6529	NPC474195
Remote Similarity	0.6522	NPC149708
Remote Similarity	0.6522	NPC470499
Remote Similarity	0.6522	NPC52557
Remote Similarity	0.652	NPC313504
Remote Similarity	0.6518	NPC223409
Remote Similarity	0.6518	NPC95240
Remote Similarity	0.6518	NPC322135
Remote Similarity	0.6515	NPC475736
Remote Similarity	0.6513	NPC475778
Remote Similarity	0.6513	NPC150447
Remote Similarity	0.6504	NPC124920
Remote Similarity	0.6504	NPC261251
Remote Similarity	0.6504	NPC34580
Remote Similarity	0.6504	NPC118559
Remote Similarity	0.6504	NPC304307
Remote Similarity	0.65	NPC204491
Remote Similarity	0.65	NPC203614
Remote Similarity	0.6492	NPC14288
Remote Similarity	0.6492	NPC160666
Remote Similarity	0.649	NPC19170
Remote Similarity	0.6489	NPC17059
Remote Similarity	0.6484	NPC107836
Remote Similarity	0.6483	NPC127677
Remote Similarity	0.6483	NPC258062
Remote Similarity	0.6483	NPC116555
Remote Similarity	0.6471	NPC248041
Remote Similarity	0.6471	NPC283219
Remote Similarity	0.6471	NPC126709
Remote Similarity	0.6468	NPC82472
Remote Similarity	0.6468	NPC475288
Remote Similarity	0.6468	NPC471191
Remote Similarity	0.6468	NPC277350
Remote Similarity	0.6466	NPC321592
Remote Similarity	0.6466	NPC54803
Remote Similarity	0.6463	NPC214142
Remote Similarity	0.646	NPC175474
Remote Similarity	0.6459	NPC282531
Remote Similarity	0.6459	NPC471564
Remote Similarity	0.6455	NPC267885
Remote Similarity	0.6449	NPC475271
Remote Similarity	0.6449	NPC476817
Remote Similarity	0.6447	NPC201900
Remote Similarity	0.6444	NPC151976
Remote Similarity	0.6444	NPC87856
Remote Similarity	0.6444	NPC207020
Remote Similarity	0.6441	NPC166492
Remote Similarity	0.6441	NPC225821
Remote Similarity	0.6441	NPC473362
Remote Similarity	0.6441	NPC46225
Remote Similarity	0.644	NPC284888
Remote Similarity	0.6437	NPC244536
Remote Similarity	0.6437	NPC186351
Remote Similarity	0.6434	NPC474896

Drug Structure

NPD8119 OpenBabel08211713002D 54 58 0 0 1 0 0 0 0 0999 V2000 -2.6008 6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 -1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -4.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -4.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 1.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 5.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -3.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -3.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 -1.5663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8981 0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 2.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6008 0.3998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1548 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 3.3490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4521 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 4.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 1.5819 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 -1.7494 1.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 0.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 0.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 1.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 4.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 4.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -0.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 1.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 31 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 49 1 0 0 0 0 18 49 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 23 30 2 0 0 0 0 23 39 1 0 0 0 0 24 39 2 0 0 0 0 24 40 1 0 0 0 0 25 50 1 0 0 0 0 27 31 1 0 0 0 0 28 31 1 0 0 0 0 29 20 1 6 0 0 0 29 36 1 0 0 0 0 30 40 1 0 0 0 0 32 19 1 6 0 0 0 32 35 1 0 0 0 0 32 41 1 0 0 0 0 33 22 1 6 0 0 0 33 37 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 2 0 0 0 0 35 38 1 1 0 0 0 35 45 1 0 0 0 0 36 42 2 3 0 0 0 36 46 1 0 0 0 0 37 41 2 3 0 0 0 37 47 1 0 0 0 0 38 48 2 0 0 0 0 38 50 1 0 0 0 0 40 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005608
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	689.38
ALogP	-2.2384
MLogP	4.32
XLogP	7.551
HDA	12
HBD	4
Rotatable Bonds	22
TPSA	169.93
RO5 Violation	3