NPASS drugs

Drug Information

Drug ID:	NPD6036
Drug Name:	PSI-661
Molecular Formula:	C24H32FN6O8P
Canonical SMILES:	COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@@H]([C@H]([C@@]1(C)F)O)CO[P@@](=O)(N[C@H](C(=O)OC(C)C)C)Oc1ccccc1
Standard InCHI:	InChI=1S/C24H32FN6O8P/c1-13(2)37-21(33)14(3)30-40(34,39-15-9-7-6-8-10-15)36-11-16-18(32)24(4,25)22(38-16)31-12-27-17-19(31)28-23(26)29-20(17)35-5/h6-10,12-14,16,18,22,32H,11H2,1-5H3,(H,30,34)(H2,26,28,29)/t14-,16+,18+,22+,24+,40-/m0/s1
Standard InCHIKey:	KVCZQFHLXRMEIB-LZEIJKKFSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6036

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	255
0.1-0.2	2200
0.2-0.3	10080
0.3-0.4	11509
0.4-0.5	5291
0.5-0.6	1460
0.6-0.7	92
0.7-0.8	3
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	0.7665	NPC160666
Intermediate Similarity	0.7534	NPC250178
Intermediate Similarity	0.7137	NPC21461
Remote Similarity	0.6988	NPC150447
Remote Similarity	0.6936	NPC107160
Remote Similarity	0.6936	NPC323244
Remote Similarity	0.6891	NPC328924
Remote Similarity	0.6833	NPC158055
Remote Similarity	0.6763	NPC223223
Remote Similarity	0.676	NPC314882
Remote Similarity	0.6696	NPC242923
Remote Similarity	0.6639	NPC35761
Remote Similarity	0.6625	NPC237978
Remote Similarity	0.6622	NPC280638
Remote Similarity	0.6593	NPC54537
Remote Similarity	0.6588	NPC478006
Remote Similarity	0.6583	NPC244536
Remote Similarity	0.6582	NPC17305
Remote Similarity	0.6573	NPC477806
Remote Similarity	0.6573	NPC477805
Remote Similarity	0.6573	NPC477796
Remote Similarity	0.6573	NPC477795
Remote Similarity	0.6568	NPC308906
Remote Similarity	0.6553	NPC238945
Remote Similarity	0.6553	NPC12100
Remote Similarity	0.6533	NPC317746
Remote Similarity	0.65	NPC232408
Remote Similarity	0.65	NPC64705
Remote Similarity	0.6498	NPC136924
Remote Similarity	0.6485	NPC46970
Remote Similarity	0.6482	NPC211820
Remote Similarity	0.6482	NPC318590
Remote Similarity	0.6482	NPC251233
Remote Similarity	0.6465	NPC186619
Remote Similarity	0.6462	NPC314056
Remote Similarity	0.6456	NPC467439
Remote Similarity	0.645	NPC274384
Remote Similarity	0.645	NPC177169
Remote Similarity	0.645	NPC89147
Remote Similarity	0.6437	NPC315467
Remote Similarity	0.6412	NPC478009
Remote Similarity	0.6412	NPC478010
Remote Similarity	0.6408	NPC89987
Remote Similarity	0.6408	NPC469975
Remote Similarity	0.64	NPC295452
Remote Similarity	0.64	NPC171393
Remote Similarity	0.6388	NPC478013
Remote Similarity	0.6364	NPC125597
Remote Similarity	0.6324	NPC477633
Remote Similarity	0.6311	NPC187145
Remote Similarity	0.6303	NPC14590
Remote Similarity	0.6292	NPC478011
Remote Similarity	0.6292	NPC478012
Remote Similarity	0.6278	NPC313514
Remote Similarity	0.6269	NPC314176
Remote Similarity	0.6269	NPC477634
Remote Similarity	0.6261	NPC50511
Remote Similarity	0.626	NPC115595
Remote Similarity	0.625	NPC103388
Remote Similarity	0.624	NPC473317
Remote Similarity	0.6231	NPC30326
Remote Similarity	0.6229	NPC113369
Remote Similarity	0.6175	NPC28945
Remote Similarity	0.617	NPC316403
Remote Similarity	0.6162	NPC262926
Remote Similarity	0.6144	NPC71238
Remote Similarity	0.6133	NPC94862
Remote Similarity	0.6131	NPC61198
Remote Similarity	0.6126	NPC471614
Remote Similarity	0.612	NPC220852
Remote Similarity	0.6109	NPC471603
Remote Similarity	0.6109	NPC472068
Remote Similarity	0.6104	NPC477550
Remote Similarity	0.6104	NPC477552
Remote Similarity	0.6091	NPC313804
Remote Similarity	0.6091	NPC315804
Remote Similarity	0.6084	NPC74619
Remote Similarity	0.6084	NPC472436
Remote Similarity	0.6067	NPC54981
Remote Similarity	0.6056	NPC323752
Remote Similarity	0.6055	NPC316756
Remote Similarity	0.6052	NPC477551
Remote Similarity	0.6047	NPC285343
Remote Similarity	0.6035	NPC75544
Remote Similarity	0.6031	NPC472434
Remote Similarity	0.6017	NPC54744
Remote Similarity	0.6009	NPC280022
Remote Similarity	0.6008	NPC24370
Remote Similarity	0.6008	NPC319232
Remote Similarity	0.6008	NPC478005
Remote Similarity	0.6	NPC472067
Remote Similarity	0.6	NPC472031
Remote Similarity	0.6	NPC477635
Remote Similarity	0.6	NPC472066
Remote Similarity	0.6	NPC477630
Remote Similarity	0.5992	NPC64216
Remote Similarity	0.5992	NPC472286
Remote Similarity	0.5992	NPC472287
Remote Similarity	0.5982	NPC473404
Remote Similarity	0.598	NPC324009
Remote Similarity	0.5974	NPC477632
Remote Similarity	0.5974	NPC477638
Remote Similarity	0.5973	NPC471165
Remote Similarity	0.597	NPC472435
Remote Similarity	0.5967	NPC147983
Remote Similarity	0.5967	NPC177996
Remote Similarity	0.5965	NPC102959
Remote Similarity	0.5962	NPC239737
Remote Similarity	0.5951	NPC315642
Remote Similarity	0.5951	NPC74306
Remote Similarity	0.595	NPC319221
Remote Similarity	0.5939	NPC60516
Remote Similarity	0.5936	NPC319456
Remote Similarity	0.5934	NPC320968
Remote Similarity	0.5931	NPC302715
Remote Similarity	0.5926	NPC313640
Remote Similarity	0.5918	NPC314270
Remote Similarity	0.5917	NPC179896
Remote Similarity	0.5905	NPC326694
Remote Similarity	0.5891	NPC320818
Remote Similarity	0.588	NPC300139
Remote Similarity	0.588	NPC233431
Remote Similarity	0.5874	NPC189261
Remote Similarity	0.5873	NPC69843
Remote Similarity	0.587	NPC61332
Remote Similarity	0.587	NPC240130
Remote Similarity	0.5869	NPC316224
Remote Similarity	0.5869	NPC174802
Remote Similarity	0.5856	NPC56271
Remote Similarity	0.5854	NPC469594
Remote Similarity	0.5851	NPC469589
Remote Similarity	0.5849	NPC321814
Remote Similarity	0.5845	NPC261595
Remote Similarity	0.5837	NPC288349
Remote Similarity	0.5833	NPC101676
Remote Similarity	0.583	NPC39092
Remote Similarity	0.5822	NPC97526
Remote Similarity	0.5822	NPC119652
Remote Similarity	0.5822	NPC130586
Remote Similarity	0.5822	NPC212551
Remote Similarity	0.5822	NPC302778
Remote Similarity	0.5822	NPC164952
Remote Similarity	0.582	NPC469592
Remote Similarity	0.582	NPC471080
Remote Similarity	0.5819	NPC477631
Remote Similarity	0.5818	NPC321458
Remote Similarity	0.5818	NPC324033
Remote Similarity	0.5814	NPC226245
Remote Similarity	0.5806	NPC478007
Remote Similarity	0.5802	NPC185991
Remote Similarity	0.5802	NPC161224
Remote Similarity	0.5802	NPC211025
Remote Similarity	0.5802	NPC85689
Remote Similarity	0.5801	NPC477636
Remote Similarity	0.58	NPC130570
Remote Similarity	0.5798	NPC5802
Remote Similarity	0.5798	NPC476874
Remote Similarity	0.5794	NPC186351
Remote Similarity	0.5792	NPC290959
Remote Similarity	0.5783	NPC144474
Remote Similarity	0.5783	NPC133782
Remote Similarity	0.5783	NPC527
Remote Similarity	0.5775	NPC30540
Remote Similarity	0.5774	NPC157821
Remote Similarity	0.5768	NPC219350
Remote Similarity	0.5768	NPC194699
Remote Similarity	0.5767	NPC224076
Remote Similarity	0.576	NPC478008
Remote Similarity	0.5759	NPC26108
Remote Similarity	0.5759	NPC272549
Remote Similarity	0.5759	NPC313897
Remote Similarity	0.5756	NPC276373
Remote Similarity	0.5753	NPC323091
Remote Similarity	0.5751	NPC313504
Remote Similarity	0.5749	NPC312645
Remote Similarity	0.5748	NPC326363
Remote Similarity	0.5748	NPC223409
Remote Similarity	0.5748	NPC322135
Remote Similarity	0.5746	NPC63109
Remote Similarity	0.5742	NPC323198
Remote Similarity	0.5741	NPC316618
Remote Similarity	0.5736	NPC184680
Remote Similarity	0.5735	NPC121222
Remote Similarity	0.5735	NPC472789
Remote Similarity	0.5732	NPC478157
Remote Similarity	0.5732	NPC193761
Remote Similarity	0.5731	NPC99891
Remote Similarity	0.5731	NPC110151
Remote Similarity	0.5726	NPC84853
Remote Similarity	0.5726	NPC303658
Remote Similarity	0.5725	NPC300114
Remote Similarity	0.5721	NPC320394
Remote Similarity	0.5721	NPC8590
Remote Similarity	0.572	NPC208898
Remote Similarity	0.572	NPC208751
Remote Similarity	0.572	NPC478158
Remote Similarity	0.5714	NPC273755
Remote Similarity	0.5714	NPC248670
Remote Similarity	0.5714	NPC470785
Remote Similarity	0.5714	NPC469443

Drug Structure

NPD6036 OpenBabel08211708292D 44 47 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 5.0334 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7989 -1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3126 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4456 2.2796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -3.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -0.7218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -1.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -3.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -2.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.7774 -4.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 3.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 36 1 0 0 0 0 12 27 2 0 0 0 0 12 31 1 0 0 0 0 13 37 1 0 0 0 0 14 3 1 1 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 39 1 0 0 0 0 16 11 1 6 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 1 0 0 0 18 32 1 0 0 0 0 19 28 1 0 0 0 0 19 31 1 0 0 0 0 20 29 2 0 0 0 0 20 35 1 0 0 0 0 21 33 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 6 0 0 0 22 31 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 4 1 6 0 0 0 24 25 1 0 0 0 0 26 41 1 0 0 0 0 28 42 1 0 0 0 0 30 40 1 0 0 0 0 30 43 1 0 0 0 0 32 44 1 0 0 0 0 36 40 1 0 0 0 0 39 40 1 0 0 0 0 40 34 2 1 0 0 0 M END $$$$

External Identifiers

TTD	DIB006184
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	582.20
ALogP	-1.146
MLogP	2.34
XLogP	2.657
HDA	13
HBD	4
Rotatable Bonds	19
TPSA	188.42
RO5 Violation	2