NPASS drugs

Drug Information

Drug ID:	NPD4599
Drug Name:
Molecular Formula:	C21H26N10O4
Canonical SMILES:	OC[C@@H](N=c1[nH]c(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)c1nnn(n1)CC)Cc1ccccc1
Standard InCHI:	InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
Standard InCHIKey:	FLBKPDIBGNWXMT-NIQZGXKPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4599

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	263
0.1-0.2	1815
0.2-0.3	11496
0.3-0.4	12870
0.4-0.5	3298
0.5-0.6	1110
0.6-0.7	33
0.7-0.8	5
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	0.7569	NPC469975
Intermediate Similarity	0.7318	NPC160666
Intermediate Similarity	0.7256	NPC250178
Intermediate Similarity	0.7067	NPC158055
Intermediate Similarity	0.7005	NPC238945
Remote Similarity	0.6858	NPC21461
Remote Similarity	0.68	NPC107160
Remote Similarity	0.6713	NPC71238
Remote Similarity	0.6623	NPC223223
Remote Similarity	0.6621	NPC54981
Remote Similarity	0.6452	NPC103388
Remote Similarity	0.6449	NPC150447
Remote Similarity	0.6411	NPC313514
Remote Similarity	0.6379	NPC69843
Remote Similarity	0.6359	NPC54537
Remote Similarity	0.6325	NPC89987
Remote Similarity	0.6244	NPC317054
Remote Similarity	0.6178	NPC242923
Remote Similarity	0.6162	NPC239737
Remote Similarity	0.6106	NPC320968
Remote Similarity	0.6091	NPC477806
Remote Similarity	0.6091	NPC477796
Remote Similarity	0.6091	NPC477795
Remote Similarity	0.6091	NPC477805
Remote Similarity	0.6085	NPC323244
Remote Similarity	0.6085	NPC62510
Remote Similarity	0.6083	NPC280638
Remote Similarity	0.6078	NPC125659
Remote Similarity	0.6078	NPC168702
Remote Similarity	0.6068	NPC35761
Remote Similarity	0.6061	NPC308906
Remote Similarity	0.6059	NPC237978
Remote Similarity	0.6053	NPC54744
Remote Similarity	0.605	NPC328924
Remote Similarity	0.6024	NPC314882
Remote Similarity	0.601	NPC313897
Remote Similarity	0.6009	NPC17305
Remote Similarity	0.6	NPC120070
Remote Similarity	0.5983	NPC282247
Remote Similarity	0.5961	NPC14590
Remote Similarity	0.596	NPC282531
Remote Similarity	0.5957	NPC64216
Remote Similarity	0.5957	NPC262926
Remote Similarity	0.5952	NPC161242
Remote Similarity	0.5949	NPC476492
Remote Similarity	0.5948	NPC467439
Remote Similarity	0.5947	NPC162860
Remote Similarity	0.5932	NPC98371
Remote Similarity	0.5932	NPC313884
Remote Similarity	0.5926	NPC61198
Remote Similarity	0.5926	NPC320818
Remote Similarity	0.5907	NPC315642
Remote Similarity	0.5907	NPC74306
Remote Similarity	0.5905	NPC12100
Remote Similarity	0.5902	NPC78375
Remote Similarity	0.5902	NPC469813
Remote Similarity	0.5902	NPC476446
Remote Similarity	0.5893	NPC193761
Remote Similarity	0.5882	NPC73655
Remote Similarity	0.5877	NPC478158
Remote Similarity	0.5877	NPC475534
Remote Similarity	0.5877	NPC476080
Remote Similarity	0.5872	NPC471506
Remote Similarity	0.587	NPC471603
Remote Similarity	0.5867	NPC309832
Remote Similarity	0.5866	NPC478006
Remote Similarity	0.5862	NPC62104
Remote Similarity	0.5862	NPC1390
Remote Similarity	0.586	NPC163421
Remote Similarity	0.586	NPC188387
Remote Similarity	0.586	NPC15102
Remote Similarity	0.5859	NPC54420
Remote Similarity	0.5857	NPC477462
Remote Similarity	0.5855	NPC136924
Remote Similarity	0.5849	NPC133261
Remote Similarity	0.5849	NPC141377
Remote Similarity	0.5848	NPC475506
Remote Similarity	0.5847	NPC46970
Remote Similarity	0.5841	NPC472109
Remote Similarity	0.5841	NPC472110
Remote Similarity	0.584	NPC472066
Remote Similarity	0.584	NPC472067
Remote Similarity	0.584	NPC472031
Remote Similarity	0.5837	NPC471614
Remote Similarity	0.5833	NPC314957
Remote Similarity	0.5833	NPC115595
Remote Similarity	0.5823	NPC472068
Remote Similarity	0.5822	NPC476874
Remote Similarity	0.5822	NPC25316
Remote Similarity	0.5822	NPC263485
Remote Similarity	0.5822	NPC155143
Remote Similarity	0.5822	NPC229160
Remote Similarity	0.5816	NPC189068
Remote Similarity	0.5813	NPC324850
Remote Similarity	0.5808	NPC107077
Remote Similarity	0.5808	NPC223791
Remote Similarity	0.5804	NPC470497
Remote Similarity	0.5803	NPC317821
Remote Similarity	0.5802	NPC59269
Remote Similarity	0.58	NPC471564
Remote Similarity	0.5797	NPC33382
Remote Similarity	0.5789	NPC295452
Remote Similarity	0.5789	NPC171393
Remote Similarity	0.5787	NPC219313
Remote Similarity	0.5785	NPC473640
Remote Similarity	0.5785	NPC149708
Remote Similarity	0.5785	NPC470499
Remote Similarity	0.5782	NPC472586
Remote Similarity	0.5779	NPC150853
Remote Similarity	0.5777	NPC71079
Remote Similarity	0.5775	NPC475330
Remote Similarity	0.5773	NPC186619
Remote Similarity	0.5767	NPC324009
Remote Similarity	0.5767	NPC472444
Remote Similarity	0.5765	NPC21448
Remote Similarity	0.5765	NPC156461
Remote Similarity	0.5765	NPC89147
Remote Similarity	0.5765	NPC274384
Remote Similarity	0.5765	NPC107374
Remote Similarity	0.5765	NPC317746
Remote Similarity	0.5762	NPC477633
Remote Similarity	0.5762	NPC470498
Remote Similarity	0.5759	NPC100321
Remote Similarity	0.5756	NPC130570
Remote Similarity	0.5755	NPC24594
Remote Similarity	0.5755	NPC472122
Remote Similarity	0.5753	NPC314056
Remote Similarity	0.5751	NPC478157
Remote Similarity	0.5749	NPC217804
Remote Similarity	0.5749	NPC5719
Remote Similarity	0.5749	NPC474217
Remote Similarity	0.5749	NPC210377
Remote Similarity	0.5749	NPC22883
Remote Similarity	0.5748	NPC472999
Remote Similarity	0.5748	NPC174652
Remote Similarity	0.5744	NPC475859
Remote Similarity	0.5744	NPC475969
Remote Similarity	0.5744	NPC474877
Remote Similarity	0.5744	NPC8590
Remote Similarity	0.5742	NPC24990
Remote Similarity	0.5742	NPC290959
Remote Similarity	0.5737	NPC319221
Remote Similarity	0.5736	NPC232408
Remote Similarity	0.5736	NPC164665
Remote Similarity	0.5736	NPC64705
Remote Similarity	0.5735	NPC195140
Remote Similarity	0.5731	NPC476493
Remote Similarity	0.5731	NPC315467
Remote Similarity	0.5726	NPC62995
Remote Similarity	0.5726	NPC177996
Remote Similarity	0.5726	NPC39092
Remote Similarity	0.5726	NPC472027
Remote Similarity	0.5726	NPC147983
Remote Similarity	0.5721	NPC85918
Remote Similarity	0.5721	NPC314394
Remote Similarity	0.572	NPC477420
Remote Similarity	0.572	NPC477418
Remote Similarity	0.5714	NPC211820
Remote Similarity	0.5714	NPC101676
Remote Similarity	0.5714	NPC476103
Remote Similarity	0.5714	NPC251233
Remote Similarity	0.5714	NPC222174
Remote Similarity	0.5714	NPC318590
Remote Similarity	0.5709	NPC478009
Remote Similarity	0.5709	NPC478010
Remote Similarity	0.5709	NPC472207
Remote Similarity	0.5708	NPC326529
Remote Similarity	0.5708	NPC469938
Remote Similarity	0.5707	NPC269827
Remote Similarity	0.5702	NPC477175
Remote Similarity	0.5702	NPC470730
Remote Similarity	0.5702	NPC473376
Remote Similarity	0.5702	NPC470729
Remote Similarity	0.5702	NPC477176
Remote Similarity	0.5701	NPC472443
Remote Similarity	0.5697	NPC63279
Remote Similarity	0.5694	NPC63040
Remote Similarity	0.5694	NPC139291
Remote Similarity	0.5694	NPC127730
Remote Similarity	0.5694	NPC48938
Remote Similarity	0.5694	NPC278366
Remote Similarity	0.5694	NPC472108
Remote Similarity	0.5694	NPC54988
Remote Similarity	0.5693	NPC122590
Remote Similarity	0.5689	NPC474767
Remote Similarity	0.5687	NPC478013
Remote Similarity	0.5685	NPC177169
Remote Similarity	0.5681	NPC324198
Remote Similarity	0.5681	NPC319100
Remote Similarity	0.568	NPC228206
Remote Similarity	0.5679	NPC477177
Remote Similarity	0.5678	NPC281049
Remote Similarity	0.5674	NPC472105
Remote Similarity	0.5674	NPC187827
Remote Similarity	0.5673	NPC194640
Remote Similarity	0.5673	NPC297642
Remote Similarity	0.5672	NPC114209
Remote Similarity	0.5667	NPC326082
Remote Similarity	0.5665	NPC75634
Remote Similarity	0.5663	NPC229974

Drug Structure

NPD4599 OpenBabel08211705262D 41 45 0 0 1 0 0 0 0 0999 V2000 1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 4.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 6.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 5.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 5.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 6.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.8781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2601 3.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 6.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 5.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 4.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 5.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 7.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 4.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 6.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 4.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1382 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 -5.2812 6.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 8.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 8.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 6.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 6.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 2.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 4.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 23 2 0 0 0 0 10 30 1 0 0 0 0 12 8 1 1 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 6 0 0 0 15 20 1 0 0 0 0 15 34 1 6 0 0 0 16 18 1 1 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 18 28 2 0 0 0 0 19 26 2 0 0 0 0 19 30 1 0 0 0 0 20 30 1 1 0 0 0 20 35 1 0 0 0 0 21 24 2 3 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 25 38 1 0 0 0 0 27 29 2 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005173
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9869857
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.21
ALogP	-3.0772
MLogP	2.23
XLogP	2.266
HDA	14
HBD	5
Rotatable Bonds	12
TPSA	194.11
RO5 Violation	1