NPASS drugs

Drug Information

Drug ID:	NPD3292
Drug Name:	PA-1806
Molecular Formula:	C19H17N7O10S2
Canonical SMILES:	C[C@@H]1[C@H](N=C(/C(=NOCc2nc3cc(O)c(cc3nc2C(=O)O)O)/c2csc(=N)[nH]2)O)C(=O)N1S(=O)(=O)O
Standard InCHI:	InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m1/s1
Standard InCHIKey:	FAUHVXXXXAHABE-VHLYPECSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3292

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	388
0.1-0.2	6478
0.2-0.3	7585
0.3-0.4	12224
0.4-0.5	2656
0.5-0.6	1470
0.6-0.7	89
0.7-0.8	0
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
Remote Similarity	0.686	NPC478141
Remote Similarity	0.6443	NPC477516
Remote Similarity	0.6388	NPC316110
Remote Similarity	0.6388	NPC313587
Remote Similarity	0.6388	NPC315893
Remote Similarity	0.6364	NPC325297
Remote Similarity	0.6346	NPC316224
Remote Similarity	0.6343	NPC36168
Remote Similarity	0.6255	NPC82472
Remote Similarity	0.6255	NPC220851
Remote Similarity	0.6244	NPC79911
Remote Similarity	0.624	NPC272549
Remote Similarity	0.6239	NPC95898
Remote Similarity	0.6237	NPC45048
Remote Similarity	0.6226	NPC477635
Remote Similarity	0.6226	NPC477630
Remote Similarity	0.6218	NPC473639
Remote Similarity	0.6214	NPC270918
Remote Similarity	0.6212	NPC218388
Remote Similarity	0.621	NPC322064
Remote Similarity	0.6201	NPC279589
Remote Similarity	0.6199	NPC120798
Remote Similarity	0.6194	NPC250448
Remote Similarity	0.6192	NPC313421
Remote Similarity	0.619	NPC314056
Remote Similarity	0.6185	NPC74619
Remote Similarity	0.6183	NPC182507
Remote Similarity	0.6165	NPC478030
Remote Similarity	0.616	NPC316756
Remote Similarity	0.6157	NPC143325
Remote Similarity	0.6157	NPC476098
Remote Similarity	0.6151	NPC478012
Remote Similarity	0.6151	NPC478011
Remote Similarity	0.615	NPC258773
Remote Similarity	0.6148	NPC316403
Remote Similarity	0.6142	NPC181081
Remote Similarity	0.6132	NPC314930
Remote Similarity	0.6132	NPC214827
Remote Similarity	0.6129	NPC151781
Remote Similarity	0.6129	NPC316181
Remote Similarity	0.6129	NPC314176
Remote Similarity	0.6129	NPC74562
Remote Similarity	0.6123	NPC478013
Remote Similarity	0.6111	NPC128115
Remote Similarity	0.6109	NPC474188
Remote Similarity	0.6098	NPC291609
Remote Similarity	0.6094	NPC244536
Remote Similarity	0.6085	NPC110741
Remote Similarity	0.6085	NPC260434
Remote Similarity	0.6082	NPC473800
Remote Similarity	0.6082	NPC244741
Remote Similarity	0.6081	NPC215837
Remote Similarity	0.6077	NPC182222
Remote Similarity	0.6075	NPC160898
Remote Similarity	0.6071	NPC315804
Remote Similarity	0.6071	NPC477634
Remote Similarity	0.6071	NPC313804
Remote Similarity	0.607	NPC194740
Remote Similarity	0.6066	NPC472259
Remote Similarity	0.6061	NPC124300
Remote Similarity	0.6057	NPC475024
Remote Similarity	0.6056	NPC312645
Remote Similarity	0.6055	NPC214142
Remote Similarity	0.6055	NPC319232
Remote Similarity	0.6055	NPC24370
Remote Similarity	0.6053	NPC310618
Remote Similarity	0.6051	NPC227824
Remote Similarity	0.6047	NPC95240
Remote Similarity	0.6044	NPC41982
Remote Similarity	0.6041	NPC471736
Remote Similarity	0.6038	NPC284888
Remote Similarity	0.6031	NPC124920
Remote Similarity	0.6031	NPC34580
Remote Similarity	0.6031	NPC304307
Remote Similarity	0.6031	NPC118559
Remote Similarity	0.6031	NPC261251
Remote Similarity	0.6017	NPC188104
Remote Similarity	0.6017	NPC472284
Remote Similarity	0.6015	NPC303374
Remote Similarity	0.6014	NPC477633
Remote Similarity	0.6008	NPC100547
Remote Similarity	0.6008	NPC470784
Remote Similarity	0.6	NPC89508
Remote Similarity	0.6	NPC153400
Remote Similarity	0.6	NPC295452
Remote Similarity	0.6	NPC321592
Remote Similarity	0.6	NPC171393
Remote Similarity	0.6	NPC314573
Remote Similarity	0.6	NPC54803
Remote Similarity	0.5992	NPC477549
Remote Similarity	0.5985	NPC223409
Remote Similarity	0.5985	NPC322135
Remote Similarity	0.5982	NPC285635
Remote Similarity	0.5978	NPC314882
Remote Similarity	0.5977	NPC323752
Remote Similarity	0.5977	NPC323198
Remote Similarity	0.597	NPC184680
Remote Similarity	0.5969	NPC186351
Remote Similarity	0.5962	NPC14288
Remote Similarity	0.5959	NPC317572
Remote Similarity	0.5959	NPC165599
Remote Similarity	0.5949	NPC478006
Remote Similarity	0.5947	NPC470785
Remote Similarity	0.5946	NPC471762
Remote Similarity	0.5946	NPC66777
Remote Similarity	0.5944	NPC309845
Remote Similarity	0.5942	NPC75609
Remote Similarity	0.5942	NPC140284
Remote Similarity	0.5935	NPC315467
Remote Similarity	0.5933	NPC178858
Remote Similarity	0.5932	NPC90415
Remote Similarity	0.5927	NPC308392
Remote Similarity	0.5926	NPC165964
Remote Similarity	0.5924	NPC144381
Remote Similarity	0.5917	NPC476414
Remote Similarity	0.5915	NPC203635
Remote Similarity	0.5914	NPC478010
Remote Similarity	0.5914	NPC478009
Remote Similarity	0.5913	NPC477979
Remote Similarity	0.5911	NPC472287
Remote Similarity	0.5911	NPC472286
Remote Similarity	0.5909	NPC28945
Remote Similarity	0.5907	NPC157931
Remote Similarity	0.5906	NPC179896
Remote Similarity	0.5898	NPC473317
Remote Similarity	0.5897	NPC118776
Remote Similarity	0.5897	NPC266551
Remote Similarity	0.5897	NPC161887
Remote Similarity	0.5894	NPC200836
Remote Similarity	0.5894	NPC33064
Remote Similarity	0.5894	NPC245055
Remote Similarity	0.5885	NPC306376
Remote Similarity	0.5885	NPC48192
Remote Similarity	0.588	NPC5145
Remote Similarity	0.5878	NPC207686
Remote Similarity	0.5875	NPC476413
Remote Similarity	0.5872	NPC243058
Remote Similarity	0.587	NPC314648
Remote Similarity	0.5866	NPC79386
Remote Similarity	0.5865	NPC477586
Remote Similarity	0.5865	NPC477585
Remote Similarity	0.5865	NPC477588
Remote Similarity	0.5865	NPC477590
Remote Similarity	0.5859	NPC323969
Remote Similarity	0.5856	NPC220852
Remote Similarity	0.5856	NPC172222
Remote Similarity	0.5853	NPC64216
Remote Similarity	0.5853	NPC122436
Remote Similarity	0.5852	NPC1527
Remote Similarity	0.5847	NPC320394
Remote Similarity	0.5845	NPC207620
Remote Similarity	0.5844	NPC90229
Remote Similarity	0.5844	NPC141454
Remote Similarity	0.5843	NPC303658
Remote Similarity	0.5841	NPC25899
Remote Similarity	0.5837	NPC249040
Remote Similarity	0.5833	NPC97902
Remote Similarity	0.583	NPC63971
Remote Similarity	0.583	NPC91868
Remote Similarity	0.583	NPC53144
Remote Similarity	0.583	NPC125597
Remote Similarity	0.583	NPC219963
Remote Similarity	0.5827	NPC474183
Remote Similarity	0.5827	NPC469928
Remote Similarity	0.5827	NPC330009
Remote Similarity	0.5827	NPC148183
Remote Similarity	0.5827	NPC152768
Remote Similarity	0.5826	NPC276517
Remote Similarity	0.5825	NPC169716
Remote Similarity	0.5823	NPC241025
Remote Similarity	0.5823	NPC53344
Remote Similarity	0.5823	NPC321428
Remote Similarity	0.5822	NPC116573
Remote Similarity	0.582	NPC248782
Remote Similarity	0.5817	NPC85273
Remote Similarity	0.5817	NPC475196
Remote Similarity	0.5817	NPC132329
Remote Similarity	0.5813	NPC98864
Remote Similarity	0.5812	NPC256268
Remote Similarity	0.581	NPC469592
Remote Similarity	0.581	NPC471080
Remote Similarity	0.5805	NPC41501
Remote Similarity	0.5804	NPC27041
Remote Similarity	0.5801	NPC253810
Remote Similarity	0.5789	NPC15801
Remote Similarity	0.5789	NPC477589
Remote Similarity	0.5789	NPC285343
Remote Similarity	0.5789	NPC211813
Remote Similarity	0.5789	NPC477587
Remote Similarity	0.5785	NPC187145
Remote Similarity	0.5784	NPC148889
Remote Similarity	0.5783	NPC314855
Remote Similarity	0.5783	NPC313345
Remote Similarity	0.5783	NPC315638
Remote Similarity	0.5783	NPC313796
Remote Similarity	0.5781	NPC469594
Remote Similarity	0.5779	NPC156704
Remote Similarity	0.5771	NPC244856
Remote Similarity	0.5769	NPC219848
Remote Similarity	0.5765	NPC147983

Drug Structure

NPD3292 OpenBabel08211703112D 45 48 0 0 1 0 0 0 0 0999 V2000 -1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 4.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 6.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 7.5302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 6.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.4142 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 -5.1962 -0.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.4142 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 -1.0000 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 -2.5981 4.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 5.7506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 7.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 7.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 37 1 0 0 0 0 6 1 1 6 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 21 2 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 6 0 0 0 14 16 1 0 0 0 0 14 25 2 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 24 2 3 0 0 0 16 29 1 0 0 0 0 17 26 1 0 0 0 0 17 30 2 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 25 36 1 0 0 0 0 26 38 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 32 44 1 0 0 0 0 33 38 1 0 0 0 0 33 45 1 0 0 0 0 34 38 2 0 0 0 0 35 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	567.05
ALogP	-2.6902
MLogP	1.46
XLogP	-0.145
HDA	13
HBD	7
Rotatable Bonds	14
TPSA	301.96
RO5 Violation	2