NPASS drugs

Drug Information

Drug ID:	NPD212
Drug Name:	neuraminidase inhibitors, BioCryst
Molecular Formula:	C10H12N4O3
Canonical SMILES:	NC(=N)Nc1cc(ccc1N=C(O)C)C(=O)O
Standard InCHI:	InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
Standard InCHIKey:	UDQJOWCVSMIZJP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD212

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	186
0.1-0.2	1798
0.2-0.3	8208
0.3-0.4	9754
0.4-0.5	8607
0.5-0.6	2111
0.6-0.7	193
0.7-0.8	32
0.8-0.85	1
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	0.8069	NPC205946
Intermediate Similarity	0.7919	NPC314098
Intermediate Similarity	0.7857	NPC242933
Intermediate Similarity	0.7724	NPC150323
Intermediate Similarity	0.7586	NPC229353
Intermediate Similarity	0.7532	NPC253476
Intermediate Similarity	0.7532	NPC472241
Intermediate Similarity	0.75	NPC471742
Intermediate Similarity	0.7485	NPC27904
Intermediate Similarity	0.7405	NPC472243
Intermediate Similarity	0.7391	NPC472242
Intermediate Similarity	0.7345	NPC470317
Intermediate Similarity	0.7314	NPC14849
Intermediate Similarity	0.731	NPC182131
Intermediate Similarity	0.7299	NPC328611
Intermediate Similarity	0.72	NPC248862
Intermediate Similarity	0.7175	NPC147298
Intermediate Similarity	0.7175	NPC182057
Intermediate Similarity	0.7175	NPC131450
Intermediate Similarity	0.7143	NPC43477
Intermediate Similarity	0.7134	NPC478039
Intermediate Similarity	0.7104	NPC313293
Intermediate Similarity	0.7091	NPC315829
Intermediate Similarity	0.7078	NPC314278
Intermediate Similarity	0.7063	NPC287358
Intermediate Similarity	0.7062	NPC471743
Intermediate Similarity	0.7051	NPC472245
Intermediate Similarity	0.7044	NPC173295
Intermediate Similarity	0.7022	NPC219848
Intermediate Similarity	0.702	NPC130931
Intermediate Similarity	0.7019	NPC319645
Intermediate Similarity	0.7019	NPC181527
Intermediate Similarity	0.7012	NPC323798
Remote Similarity	0.6987	NPC150863
Remote Similarity	0.6983	NPC256268
Remote Similarity	0.6961	NPC243058
Remote Similarity	0.6928	NPC259678
Remote Similarity	0.6923	NPC203635
Remote Similarity	0.6914	NPC315224
Remote Similarity	0.6903	NPC472244
Remote Similarity	0.6903	NPC470343
Remote Similarity	0.6875	NPC470971
Remote Similarity	0.6857	NPC471130
Remote Similarity	0.6852	NPC159722
Remote Similarity	0.6848	NPC90415
Remote Similarity	0.6845	NPC237649
Remote Similarity	0.6845	NPC300596
Remote Similarity	0.6839	NPC88970
Remote Similarity	0.6835	NPC280807
Remote Similarity	0.6835	NPC314431
Remote Similarity	0.6811	NPC473815
Remote Similarity	0.6807	NPC314186
Remote Similarity	0.68	NPC189116
Remote Similarity	0.6788	NPC301702
Remote Similarity	0.6748	NPC316574
Remote Similarity	0.6731	NPC226794
Remote Similarity	0.6702	NPC141454
Remote Similarity	0.67	NPC471741
Remote Similarity	0.6667	NPC475685
Remote Similarity	0.6667	NPC314252
Remote Similarity	0.6667	NPC181526
Remote Similarity	0.6648	NPC471778
Remote Similarity	0.6646	NPC322433
Remote Similarity	0.6646	NPC476687
Remote Similarity	0.6646	NPC476689
Remote Similarity	0.6646	NPC476685
Remote Similarity	0.6633	NPC314648
Remote Similarity	0.663	NPC475594
Remote Similarity	0.6624	NPC317758
Remote Similarity	0.6593	NPC475607
Remote Similarity	0.657	NPC314223
Remote Similarity	0.6562	NPC122235
Remote Similarity	0.6561	NPC83111
Remote Similarity	0.6557	NPC474081
Remote Similarity	0.6522	NPC194562
Remote Similarity	0.6515	NPC315638
Remote Similarity	0.6515	NPC314855
Remote Similarity	0.6515	NPC313345
Remote Similarity	0.6515	NPC313796
Remote Similarity	0.6515	NPC225400
Remote Similarity	0.6497	NPC165599
Remote Similarity	0.6489	NPC160381
Remote Similarity	0.6482	NPC314297
Remote Similarity	0.6482	NPC471155
Remote Similarity	0.6482	NPC315545
Remote Similarity	0.6482	NPC470786
Remote Similarity	0.6482	NPC472538
Remote Similarity	0.6478	NPC474926
Remote Similarity	0.6471	NPC147983
Remote Similarity	0.6471	NPC177996
Remote Similarity	0.6461	NPC199737
Remote Similarity	0.6453	NPC31700
Remote Similarity	0.645	NPC478040
Remote Similarity	0.645	NPC270241
Remote Similarity	0.6448	NPC303225
Remote Similarity	0.6447	NPC57051
Remote Similarity	0.6441	NPC36495
Remote Similarity	0.6432	NPC474041
Remote Similarity	0.6432	NPC475761
Remote Similarity	0.6429	NPC292265
Remote Similarity	0.6429	NPC2823
Remote Similarity	0.6404	NPC322644
Remote Similarity	0.64	NPC244741
Remote Similarity	0.6392	NPC472540
Remote Similarity	0.6392	NPC470787
Remote Similarity	0.6392	NPC472539
Remote Similarity	0.6386	NPC314834
Remote Similarity	0.6383	NPC285923
Remote Similarity	0.6374	NPC311658
Remote Similarity	0.6373	NPC45850
Remote Similarity	0.6359	NPC472541
Remote Similarity	0.6359	NPC472542
Remote Similarity	0.6339	NPC318183
Remote Similarity	0.6337	NPC146370
Remote Similarity	0.6328	NPC84317
Remote Similarity	0.6319	NPC66490
Remote Similarity	0.6316	NPC194040
Remote Similarity	0.631	NPC48202
Remote Similarity	0.6307	NPC471132
Remote Similarity	0.6306	NPC226143
Remote Similarity	0.6304	NPC177261
Remote Similarity	0.6296	NPC72473
Remote Similarity	0.6296	NPC307437
Remote Similarity	0.6296	NPC58827
Remote Similarity	0.6293	NPC89508
Remote Similarity	0.6287	NPC285192
Remote Similarity	0.6283	NPC278434
Remote Similarity	0.6278	NPC253667
Remote Similarity	0.6278	NPC35510
Remote Similarity	0.6278	NPC475983
Remote Similarity	0.627	NPC470548
Remote Similarity	0.6269	NPC92803
Remote Similarity	0.6264	NPC41717
Remote Similarity	0.6258	NPC311753
Remote Similarity	0.6257	NPC154478
Remote Similarity	0.6256	NPC202812
Remote Similarity	0.625	NPC474814
Remote Similarity	0.625	NPC221873
Remote Similarity	0.625	NPC295548
Remote Similarity	0.625	NPC18890
Remote Similarity	0.625	NPC112336
Remote Similarity	0.6238	NPC243850
Remote Similarity	0.6237	NPC84347
Remote Similarity	0.6235	NPC316202
Remote Similarity	0.6231	NPC471944
Remote Similarity	0.623	NPC150308
Remote Similarity	0.6229	NPC144691
Remote Similarity	0.6229	NPC288445
Remote Similarity	0.622	NPC477432
Remote Similarity	0.6214	NPC250448
Remote Similarity	0.6213	NPC83214
Remote Similarity	0.6207	NPC39679
Remote Similarity	0.6203	NPC315631
Remote Similarity	0.6202	NPC471197
Remote Similarity	0.6202	NPC312645
Remote Similarity	0.62	NPC57398
Remote Similarity	0.6182	NPC316746
Remote Similarity	0.6175	NPC472115
Remote Similarity	0.6175	NPC472114
Remote Similarity	0.6174	NPC38262
Remote Similarity	0.6172	NPC471198
Remote Similarity	0.6166	NPC183805
Remote Similarity	0.6164	NPC179605
Remote Similarity	0.6164	NPC279385
Remote Similarity	0.6159	NPC37584
Remote Similarity	0.6158	NPC321428
Remote Similarity	0.6154	NPC139506
Remote Similarity	0.6154	NPC292143
Remote Similarity	0.614	NPC85443
Remote Similarity	0.6139	NPC132539
Remote Similarity	0.6134	NPC5630
Remote Similarity	0.6134	NPC471195
Remote Similarity	0.6134	NPC471196
Remote Similarity	0.6133	NPC474058
Remote Similarity	0.6131	NPC300299
Remote Similarity	0.6131	NPC106118
Remote Similarity	0.6129	NPC314141
Remote Similarity	0.6125	NPC103292
Remote Similarity	0.6117	NPC111275
Remote Similarity	0.6117	NPC87413
Remote Similarity	0.6117	NPC9894
Remote Similarity	0.6114	NPC206186
Remote Similarity	0.6111	NPC153694
Remote Similarity	0.6111	NPC192533
Remote Similarity	0.6111	NPC211525
Remote Similarity	0.6111	NPC61013
Remote Similarity	0.6111	NPC123241
Remote Similarity	0.6099	NPC476231
Remote Similarity	0.6095	NPC248601
Remote Similarity	0.6094	NPC476341
Remote Similarity	0.609	NPC470550
Remote Similarity	0.609	NPC205652
Remote Similarity	0.6087	NPC244856
Remote Similarity	0.6085	NPC474815
Remote Similarity	0.6077	NPC471122
Remote Similarity	0.6077	NPC193410
Remote Similarity	0.6075	NPC469671
Remote Similarity	0.6075	NPC126676
Remote Similarity	0.6071	NPC184437
Remote Similarity	0.6069	NPC314287

Drug Structure

NPD212 OpenBabel08201723122D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0000 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 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 -0.8660 2.5000 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 -0.0000 -0.0000 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 -0.8660 -1.5000 0.0000 C 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 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 13 2 3 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	236.09
ALogP	-0.781
MLogP	1.79
XLogP	1.219
HDA	7
HBD	5
Rotatable Bonds	8
TPSA	131.79
RO5 Violation	0