NPASS drugs

Drug Information

Drug ID:	NPD2450
Drug Name:	Pradefovir Mesylate
Molecular Formula:	C17H19ClN5O4P.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.Clc1cccc(c1)[C@@H]1CCOP(=O)(O1)COCCn1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28?;/m0./s1
Standard InCHIKey:	JXQUAHHUSMJUFV-HGHPEJJUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2450

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	430
0.1-0.2	3380
0.2-0.3	11003
0.3-0.4	12403
0.4-0.5	2518
0.5-0.6	1102
0.6-0.7	50
0.7-0.8	4
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	0.7373	NPC250178
Intermediate Similarity	0.7297	NPC107160
Intermediate Similarity	0.7277	NPC160666
Intermediate Similarity	0.7277	NPC21461
Remote Similarity	0.6957	NPC158055
Remote Similarity	0.671	NPC115595
Remote Similarity	0.6618	NPC317054
Remote Similarity	0.657	NPC473585
Remote Similarity	0.6555	NPC471614
Remote Similarity	0.6492	NPC150447
Remote Similarity	0.6489	NPC471603
Remote Similarity	0.6447	NPC469975
Remote Similarity	0.6382	NPC56271
Remote Similarity	0.6368	NPC265111
Remote Similarity	0.6364	NPC472834
Remote Similarity	0.6355	NPC472289
Remote Similarity	0.6308	NPC313514
Remote Similarity	0.6282	NPC130570
Remote Similarity	0.6237	NPC476521
Remote Similarity	0.623	NPC296437
Remote Similarity	0.6228	NPC242923
Remote Similarity	0.6218	NPC476528
Remote Similarity	0.6218	NPC476433
Remote Similarity	0.6186	NPC476013
Remote Similarity	0.6186	NPC476522
Remote Similarity	0.6186	NPC474986
Remote Similarity	0.6173	NPC476408
Remote Similarity	0.6173	NPC30540
Remote Similarity	0.6168	NPC284678
Remote Similarity	0.615	NPC477891
Remote Similarity	0.6133	NPC103388
Remote Similarity	0.6121	NPC471609
Remote Similarity	0.6114	NPC470266
Remote Similarity	0.6103	NPC476520
Remote Similarity	0.6095	NPC208060
Remote Similarity	0.6091	NPC198673
Remote Similarity	0.6089	NPC224076
Remote Similarity	0.608	NPC472066
Remote Similarity	0.608	NPC472031
Remote Similarity	0.608	NPC472067
Remote Similarity	0.6078	NPC472832
Remote Similarity	0.6078	NPC18308
Remote Similarity	0.6078	NPC50511
Remote Similarity	0.6077	NPC164664
Remote Similarity	0.6075	NPC144114
Remote Similarity	0.6064	NPC472068
Remote Similarity	0.6063	NPC280638
Remote Similarity	0.6054	NPC168911
Remote Similarity	0.6049	NPC477591
Remote Similarity	0.6047	NPC48938
Remote Similarity	0.6044	NPC54537
Remote Similarity	0.6043	NPC308906
Remote Similarity	0.601	NPC472833
Remote Similarity	0.6009	NPC254762
Remote Similarity	0.599	NPC212551
Remote Similarity	0.599	NPC302778
Remote Similarity	0.5982	NPC239954
Remote Similarity	0.5982	NPC212213
Remote Similarity	0.598	NPC476219
Remote Similarity	0.5973	NPC469308
Remote Similarity	0.5972	NPC476688
Remote Similarity	0.5972	NPC105758
Remote Similarity	0.5972	NPC476686
Remote Similarity	0.5968	NPC171393
Remote Similarity	0.5968	NPC295452
Remote Similarity	0.5952	NPC278874
Remote Similarity	0.5941	NPC282531
Remote Similarity	0.592	NPC150853
Remote Similarity	0.5904	NPC39092
Remote Similarity	0.5902	NPC120070
Remote Similarity	0.5897	NPC282247
Remote Similarity	0.5895	NPC470500
Remote Similarity	0.5892	NPC103687
Remote Similarity	0.5892	NPC132631
Remote Similarity	0.5891	NPC85689
Remote Similarity	0.5891	NPC114209
Remote Similarity	0.5891	NPC185991
Remote Similarity	0.5891	NPC211025
Remote Similarity	0.5882	NPC174802
Remote Similarity	0.5862	NPC321814
Remote Similarity	0.5841	NPC265576
Remote Similarity	0.5837	NPC230805
Remote Similarity	0.5837	NPC470203
Remote Similarity	0.5837	NPC5145
Remote Similarity	0.5837	NPC224632
Remote Similarity	0.5833	NPC130586
Remote Similarity	0.5833	NPC164952
Remote Similarity	0.5826	NPC470505
Remote Similarity	0.5825	NPC239737
Remote Similarity	0.5825	NPC476297
Remote Similarity	0.5825	NPC226245
Remote Similarity	0.5823	NPC238945
Remote Similarity	0.5821	NPC121222
Remote Similarity	0.5819	NPC71238
Remote Similarity	0.5814	NPC150048
Remote Similarity	0.5814	NPC203754
Remote Similarity	0.5813	NPC161224
Remote Similarity	0.5802	NPC187145
Remote Similarity	0.5796	NPC267928
Remote Similarity	0.5794	NPC228206
Remote Similarity	0.5789	NPC19872
Remote Similarity	0.5789	NPC470204
Remote Similarity	0.5787	NPC26679
Remote Similarity	0.5781	NPC251936
Remote Similarity	0.578	NPC314394
Remote Similarity	0.5779	NPC314954
Remote Similarity	0.5776	NPC243850
Remote Similarity	0.5774	NPC48317
Remote Similarity	0.5767	NPC326529
Remote Similarity	0.5767	NPC313897
Remote Similarity	0.5759	NPC324149
Remote Similarity	0.5755	NPC116622
Remote Similarity	0.5754	NPC477796
Remote Similarity	0.5754	NPC477805
Remote Similarity	0.5754	NPC477795
Remote Similarity	0.5754	NPC477806
Remote Similarity	0.5751	NPC287208
Remote Similarity	0.5749	NPC316618
Remote Similarity	0.5745	NPC54981
Remote Similarity	0.5743	NPC244700
Remote Similarity	0.5741	NPC324198
Remote Similarity	0.5741	NPC134586
Remote Similarity	0.5741	NPC319100
Remote Similarity	0.5739	NPC473761
Remote Similarity	0.5739	NPC5802
Remote Similarity	0.5738	NPC323244
Remote Similarity	0.5735	NPC469813
Remote Similarity	0.5735	NPC78375
Remote Similarity	0.5735	NPC476446
Remote Similarity	0.5733	NPC475288
Remote Similarity	0.5728	NPC326082
Remote Similarity	0.5714	NPC245816
Remote Similarity	0.5714	NPC211997
Remote Similarity	0.5714	NPC157821
Remote Similarity	0.5714	NPC476138
Remote Similarity	0.5714	NPC472027
Remote Similarity	0.5702	NPC113369
Remote Similarity	0.5701	NPC116961
Remote Similarity	0.5701	NPC222174
Remote Similarity	0.5697	NPC2497
Remote Similarity	0.5696	NPC276373
Remote Similarity	0.5693	NPC269827
Remote Similarity	0.5691	NPC69843
Remote Similarity	0.569	NPC475070
Remote Similarity	0.569	NPC267811
Remote Similarity	0.5688	NPC12649
Remote Similarity	0.5687	NPC323091
Remote Similarity	0.5687	NPC225018
Remote Similarity	0.5684	NPC116555
Remote Similarity	0.5682	NPC472110
Remote Similarity	0.5682	NPC472109
Remote Similarity	0.5674	NPC158129
Remote Similarity	0.567	NPC74619
Remote Similarity	0.5668	NPC315062
Remote Similarity	0.5668	NPC472122
Remote Similarity	0.5668	NPC189261
Remote Similarity	0.5668	NPC24594
Remote Similarity	0.5667	NPC467439
Remote Similarity	0.5667	NPC300238
Remote Similarity	0.5663	NPC316411
Remote Similarity	0.5661	NPC17305
Remote Similarity	0.5661	NPC471506
Remote Similarity	0.566	NPC185782
Remote Similarity	0.566	NPC478184
Remote Similarity	0.5657	NPC129756
Remote Similarity	0.5656	NPC313884
Remote Similarity	0.5656	NPC284559
Remote Similarity	0.5656	NPC98371
Remote Similarity	0.5654	NPC319456
Remote Similarity	0.5646	NPC476464
Remote Similarity	0.5645	NPC469554
Remote Similarity	0.5645	NPC328924
Remote Similarity	0.5642	NPC293472
Remote Similarity	0.5641	NPC473362
Remote Similarity	0.5641	NPC166492
Remote Similarity	0.564	NPC255229
Remote Similarity	0.564	NPC122141
Remote Similarity	0.564	NPC81229
Remote Similarity	0.5636	NPC123839
Remote Similarity	0.5633	NPC474916
Remote Similarity	0.5633	NPC192315
Remote Similarity	0.5632	NPC63109
Remote Similarity	0.5631	NPC62510
Remote Similarity	0.563	NPC473757
Remote Similarity	0.5628	NPC317821
Remote Similarity	0.5625	NPC12100
Remote Similarity	0.5617	NPC266249
Remote Similarity	0.5616	NPC133261
Remote Similarity	0.5616	NPC309832
Remote Similarity	0.5609	NPC476167
Remote Similarity	0.5607	NPC477979
Remote Similarity	0.5606	NPC1203
Remote Similarity	0.5605	NPC267853
Remote Similarity	0.56	NPC223223

Drug Structure

NPD2450 OpenBabel08211702172D 36 38 0 0 1 0 0 0 0 0999 V2000 8.5467 -5.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 -4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -6.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -7.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -5.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -3.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -6.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -5.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -3.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -5.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0106 -2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -2.8074 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -1.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -2.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -4.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -2.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -3.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -5.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -5.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -5.8074 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.0467 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0467 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0467 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0467 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 13 18 1 0 0 0 0 14 12 1 6 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 24 28 2 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 29 33 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	423.09
ALogP	-0.659
MLogP	2.12
XLogP	1.094
HDA	9
HBD	1
Rotatable Bonds	8
TPSA	124.19
RO5 Violation	0