NPASS drugs

Drug Information

Drug ID:	NPD1174
Drug Name:	Zonampanel
Molecular Formula:	C13H9N5O6
Canonical SMILES:	OC(=O)Cn1c2cc(n3cncc3)c(cc2[nH]c(=O)c1=O)N(=O)=O
Standard InCHI:	InChI=1S/C13H9N5O6/c19-11(20)5-17-8-4-9(16-2-1-14-6-16)10(18(23)24)3-7(8)15-12(21)13(17)22/h1-4,6H,5H2,(H,15,21)(H,19,20)
Standard InCHIKey:	SPXYHZRWPRQLNS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1174

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	761
0.1-0.2	11852
0.2-0.3	13505
0.3-0.4	1769
0.4-0.5	1714
0.5-0.6	1174
0.6-0.7	113
0.7-0.8	2
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	0.7098	NPC317054
Intermediate Similarity	0.7043	NPC120070
Remote Similarity	0.6869	NPC40530
Remote Similarity	0.6869	NPC314281
Remote Similarity	0.6831	NPC42483
Remote Similarity	0.6684	NPC32534
Remote Similarity	0.6593	NPC216159
Remote Similarity	0.6591	NPC177996
Remote Similarity	0.6591	NPC147983
Remote Similarity	0.6567	NPC265710
Remote Similarity	0.656	NPC54981
Remote Similarity	0.6535	NPC16659
Remote Similarity	0.6535	NPC69843
Remote Similarity	0.6517	NPC473380
Remote Similarity	0.6517	NPC240088
Remote Similarity	0.6513	NPC225018
Remote Similarity	0.6513	NPC253687
Remote Similarity	0.6505	NPC197068
Remote Similarity	0.6498	NPC116555
Remote Similarity	0.648	NPC478184
Remote Similarity	0.6474	NPC282531
Remote Similarity	0.6443	NPC236711
Remote Similarity	0.6435	NPC473376
Remote Similarity	0.6422	NPC71238
Remote Similarity	0.6411	NPC210123
Remote Similarity	0.639	NPC270834
Remote Similarity	0.6378	NPC470204
Remote Similarity	0.6351	NPC282247
Remote Similarity	0.6345	NPC470203
Remote Similarity	0.6335	NPC114209
Remote Similarity	0.6332	NPC49217
Remote Similarity	0.6327	NPC293487
Remote Similarity	0.6327	NPC300238
Remote Similarity	0.6324	NPC11126
Remote Similarity	0.6316	NPC472289
Remote Similarity	0.6298	NPC94752
Remote Similarity	0.628	NPC108011
Remote Similarity	0.6279	NPC313421
Remote Similarity	0.6267	NPC267811
Remote Similarity	0.6261	NPC171393
Remote Similarity	0.6261	NPC295452
Remote Similarity	0.6256	NPC469938
Remote Similarity	0.6256	NPC117244
Remote Similarity	0.6256	NPC473763
Remote Similarity	0.6245	NPC64216
Remote Similarity	0.6231	NPC478182
Remote Similarity	0.6229	NPC184225
Remote Similarity	0.6225	NPC136441
Remote Similarity	0.6212	NPC122141
Remote Similarity	0.6212	NPC473706
Remote Similarity	0.6205	NPC54744
Remote Similarity	0.6202	NPC228835
Remote Similarity	0.6193	NPC182507
Remote Similarity	0.6181	NPC478185
Remote Similarity	0.6169	NPC56233
Remote Similarity	0.6169	NPC478183
Remote Similarity	0.6166	NPC470111
Remote Similarity	0.6165	NPC12649
Remote Similarity	0.6164	NPC107160
Remote Similarity	0.6161	NPC213629
Remote Similarity	0.6158	NPC54214
Remote Similarity	0.615	NPC328029
Remote Similarity	0.6146	NPC470440
Remote Similarity	0.6146	NPC315715
Remote Similarity	0.6143	NPC62749
Remote Similarity	0.6136	NPC314930
Remote Similarity	0.6136	NPC214827
Remote Similarity	0.6135	NPC24864
Remote Similarity	0.613	NPC327095
Remote Similarity	0.613	NPC312942
Remote Similarity	0.6129	NPC293917
Remote Similarity	0.6127	NPC314557
Remote Similarity	0.6124	NPC165495
Remote Similarity	0.6123	NPC238945
Remote Similarity	0.6121	NPC188821
Remote Similarity	0.6121	NPC474180
Remote Similarity	0.6114	NPC63545
Remote Similarity	0.6114	NPC17059
Remote Similarity	0.6109	NPC475288
Remote Similarity	0.6108	NPC91895
Remote Similarity	0.6104	NPC476817
Remote Similarity	0.6104	NPC40455
Remote Similarity	0.6091	NPC476219
Remote Similarity	0.6091	NPC476297
Remote Similarity	0.6089	NPC471193
Remote Similarity	0.6089	NPC471194
Remote Similarity	0.6087	NPC283219
Remote Similarity	0.6082	NPC179787
Remote Similarity	0.6082	NPC201380
Remote Similarity	0.6082	NPC469811
Remote Similarity	0.6079	NPC470732
Remote Similarity	0.6079	NPC470731
Remote Similarity	0.6078	NPC19170
Remote Similarity	0.6071	NPC469975
Remote Similarity	0.6071	NPC472260
Remote Similarity	0.6054	NPC475024
Remote Similarity	0.6051	NPC321911
Remote Similarity	0.6048	NPC469814
Remote Similarity	0.6044	NPC320968
Remote Similarity	0.6026	NPC323244
Remote Similarity	0.6019	NPC476341
Remote Similarity	0.6018	NPC471603
Remote Similarity	0.601	NPC248041
Remote Similarity	0.601	NPC126709
Remote Similarity	0.6009	NPC171317
Remote Similarity	0.6009	NPC474389
Remote Similarity	0.6009	NPC470499
Remote Similarity	0.6	NPC297862
Remote Similarity	0.6	NPC156003
Remote Similarity	0.6	NPC227489
Remote Similarity	0.6	NPC476421
Remote Similarity	0.6	NPC74619
Remote Similarity	0.6	NPC28096
Remote Similarity	0.6	NPC226835
Remote Similarity	0.6	NPC469308
Remote Similarity	0.5992	NPC89987
Remote Similarity	0.5991	NPC476527
Remote Similarity	0.599	NPC317105
Remote Similarity	0.5973	NPC72956
Remote Similarity	0.5973	NPC242923
Remote Similarity	0.5962	NPC14113
Remote Similarity	0.5962	NPC84827
Remote Similarity	0.5962	NPC145885
Remote Similarity	0.596	NPC325903
Remote Similarity	0.5959	NPC190296
Remote Similarity	0.5957	NPC281049
Remote Similarity	0.5956	NPC478158
Remote Similarity	0.5955	NPC470497
Remote Similarity	0.5952	NPC307191
Remote Similarity	0.5952	NPC191415
Remote Similarity	0.5949	NPC143872
Remote Similarity	0.5949	NPC21461
Remote Similarity	0.5949	NPC470323
Remote Similarity	0.5947	NPC6865
Remote Similarity	0.5947	NPC153980
Remote Similarity	0.5945	NPC294693
Remote Similarity	0.5942	NPC110500
Remote Similarity	0.5942	NPC203468
Remote Similarity	0.5942	NPC149155
Remote Similarity	0.5941	NPC158055
Remote Similarity	0.5936	NPC473640
Remote Similarity	0.5932	NPC84268
Remote Similarity	0.5924	NPC267078
Remote Similarity	0.5924	NPC328924
Remote Similarity	0.5924	NPC102755
Remote Similarity	0.5924	NPC935
Remote Similarity	0.5924	NPC48938
Remote Similarity	0.5915	NPC112489
Remote Similarity	0.5915	NPC46022
Remote Similarity	0.5913	NPC267885
Remote Similarity	0.5911	NPC476418
Remote Similarity	0.5909	NPC100321
Remote Similarity	0.5901	NPC57398
Remote Similarity	0.59	NPC474357
Remote Similarity	0.5897	NPC159856
Remote Similarity	0.5897	NPC204141
Remote Similarity	0.5897	NPC314372
Remote Similarity	0.5895	NPC250835
Remote Similarity	0.589	NPC476491
Remote Similarity	0.5887	NPC475736
Remote Similarity	0.5885	NPC15573
Remote Similarity	0.5885	NPC183662
Remote Similarity	0.5885	NPC217372
Remote Similarity	0.5882	NPC474383
Remote Similarity	0.5879	NPC200214
Remote Similarity	0.5877	NPC75634
Remote Similarity	0.5877	NPC233936
Remote Similarity	0.5874	NPC317701
Remote Similarity	0.5874	NPC164664
Remote Similarity	0.5872	NPC46811
Remote Similarity	0.5871	NPC299594
Remote Similarity	0.587	NPC471192
Remote Similarity	0.5865	NPC97106
Remote Similarity	0.5864	NPC239954
Remote Similarity	0.5864	NPC212213
Remote Similarity	0.5864	NPC65408
Remote Similarity	0.5862	NPC250178
Remote Similarity	0.5859	NPC85273
Remote Similarity	0.5857	NPC219336
Remote Similarity	0.5856	NPC475506
Remote Similarity	0.5855	NPC253987
Remote Similarity	0.5851	NPC471322
Remote Similarity	0.585	NPC474236
Remote Similarity	0.5841	NPC476524
Remote Similarity	0.5837	NPC192674
Remote Similarity	0.5833	NPC162268
Remote Similarity	0.583	NPC155143
Remote Similarity	0.583	NPC130570
Remote Similarity	0.5826	NPC198673
Remote Similarity	0.5826	NPC478157
Remote Similarity	0.5825	NPC78020
Remote Similarity	0.5822	NPC21429
Remote Similarity	0.5822	NPC477003
Remote Similarity	0.5818	NPC134657
Remote Similarity	0.5818	NPC475286
Remote Similarity	0.5818	NPC167710
Remote Similarity	0.5818	NPC174281
Remote Similarity	0.5817	NPC161861
Remote Similarity	0.5816	NPC474877
Remote Similarity	0.5816	NPC475969

Drug Structure

NPD1174 OpenBabel08201723592D 26 28 0 0 0 0 0 0 0 0999 V2000 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 15 25 1 0 0 0 0 18 23 2 0 0 0 0 18 24 2 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001527; DNC012865
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148200
ChEBI
CAS Number

Drug Properties

Molecular Weight	331.06
ALogP	-1.0379
MLogP	1.68
XLogP	0.266
HDA	8
HBD	2
Rotatable Bonds	6
TPSA	147.15
RO5 Violation	0