NPASS drugs

Drug Information

Drug ID:	NPD2129
Drug Name:	Apazone
Molecular Formula:	C16H20N4O2
Canonical SMILES:	CCCC1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C
Standard InCHI:	InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3
Standard InCHIKey:	MPHPHYZQRGLTBO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2129

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	265
0.1-0.2	2578
0.2-0.3	13328
0.3-0.4	10616
0.4-0.5	3015
0.5-0.6	970
0.6-0.7	117
0.7-0.8	1
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	0.7013	NPC83214
Remote Similarity	0.6954	NPC207428
Remote Similarity	0.6928	NPC300299
Remote Similarity	0.6883	NPC471123
Remote Similarity	0.6859	NPC207554
Remote Similarity	0.6795	NPC469560
Remote Similarity	0.6752	NPC130251
Remote Similarity	0.6709	NPC2823
Remote Similarity	0.6709	NPC301760
Remote Similarity	0.6667	NPC68650
Remote Similarity	0.6646	NPC66936
Remote Similarity	0.6643	NPC164802
Remote Similarity	0.6623	NPC53044
Remote Similarity	0.6606	NPC117032
Remote Similarity	0.6587	NPC84317
Remote Similarity	0.6587	NPC172937
Remote Similarity	0.6587	NPC94167
Remote Similarity	0.6571	NPC20322
Remote Similarity	0.6552	NPC288232
Remote Similarity	0.6538	NPC316104
Remote Similarity	0.6538	NPC162417
Remote Similarity	0.6509	NPC154478
Remote Similarity	0.6503	NPC324445
Remote Similarity	0.65	NPC471164
Remote Similarity	0.6486	NPC177684
Remote Similarity	0.6486	NPC291962
Remote Similarity	0.6467	NPC295021
Remote Similarity	0.645	NPC222029
Remote Similarity	0.6443	NPC112373
Remote Similarity	0.6443	NPC258531
Remote Similarity	0.6443	NPC161956
Remote Similarity	0.6441	NPC14849
Remote Similarity	0.642	NPC469537
Remote Similarity	0.6417	NPC472542
Remote Similarity	0.6417	NPC472541
Remote Similarity	0.6412	NPC276085
Remote Similarity	0.6409	NPC476341
Remote Similarity	0.6398	NPC186284
Remote Similarity	0.6398	NPC22082
Remote Similarity	0.6386	NPC473329
Remote Similarity	0.6377	NPC326792
Remote Similarity	0.6376	NPC226143
Remote Similarity	0.6364	NPC472540
Remote Similarity	0.6364	NPC472539
Remote Similarity	0.6364	NPC470787
Remote Similarity	0.6353	NPC104345
Remote Similarity	0.6352	NPC267508
Remote Similarity	0.6351	NPC192209
Remote Similarity	0.6347	NPC154602
Remote Similarity	0.6347	NPC243756
Remote Similarity	0.6335	NPC204156
Remote Similarity	0.6328	NPC328611
Remote Similarity	0.6325	NPC109787
Remote Similarity	0.6323	NPC150863
Remote Similarity	0.6322	NPC300631
Remote Similarity	0.6316	NPC283130
Remote Similarity	0.6316	NPC328683
Remote Similarity	0.6313	NPC182057
Remote Similarity	0.6313	NPC147298
Remote Similarity	0.6313	NPC131450
Remote Similarity	0.631	NPC122106
Remote Similarity	0.631	NPC285381
Remote Similarity	0.6301	NPC296163
Remote Similarity	0.6291	NPC257490
Remote Similarity	0.6282	NPC187231
Remote Similarity	0.6264	NPC471130
Remote Similarity	0.6263	NPC106118
Remote Similarity	0.6243	NPC471199
Remote Similarity	0.6243	NPC88970
Remote Similarity	0.6242	NPC31651
Remote Similarity	0.623	NPC307396
Remote Similarity	0.6215	NPC355
Remote Similarity	0.6214	NPC291610
Remote Similarity	0.6196	NPC470301
Remote Similarity	0.6193	NPC475248
Remote Similarity	0.6193	NPC63047
Remote Similarity	0.619	NPC57051
Remote Similarity	0.6187	NPC75496
Remote Similarity	0.6185	NPC27904
Remote Similarity	0.6178	NPC280807
Remote Similarity	0.6178	NPC472245
Remote Similarity	0.6178	NPC314431
Remote Similarity	0.6176	NPC471132
Remote Similarity	0.6167	NPC474081
Remote Similarity	0.6154	NPC476950
Remote Similarity	0.6145	NPC248862
Remote Similarity	0.6144	NPC39818
Remote Similarity	0.6135	NPC315051
Remote Similarity	0.6134	NPC295548
Remote Similarity	0.6129	NPC472244
Remote Similarity	0.6129	NPC470343
Remote Similarity	0.6127	NPC471122
Remote Similarity	0.6122	NPC472538
Remote Similarity	0.6118	NPC179605
Remote Similarity	0.6118	NPC279385
Remote Similarity	0.6115	NPC317642
Remote Similarity	0.6115	NPC313722
Remote Similarity	0.6111	NPC475607
Remote Similarity	0.6098	NPC471574
Remote Similarity	0.6089	NPC242269
Remote Similarity	0.6081	NPC314141
Remote Similarity	0.6078	NPC103292
Remote Similarity	0.6076	NPC226662
Remote Similarity	0.6071	NPC225400
Remote Similarity	0.6061	NPC238499
Remote Similarity	0.6057	NPC472117
Remote Similarity	0.6056	NPC475594
Remote Similarity	0.6044	NPC475761
Remote Similarity	0.6043	NPC472258
Remote Similarity	0.6041	NPC470786
Remote Similarity	0.6041	NPC471155
Remote Similarity	0.6012	NPC469536
Remote Similarity	0.6012	NPC122553
Remote Similarity	0.601	NPC285192
Remote Similarity	0.601	NPC270241
Remote Similarity	0.6	NPC254698
Remote Similarity	0.6	NPC225319
Remote Similarity	0.6	NPC21429
Remote Similarity	0.5989	NPC471124
Remote Similarity	0.5988	NPC281094
Remote Similarity	0.5988	NPC136002
Remote Similarity	0.5987	NPC220698
Remote Similarity	0.5987	NPC250476
Remote Similarity	0.5987	NPC228515
Remote Similarity	0.5977	NPC113946
Remote Similarity	0.5973	NPC187036
Remote Similarity	0.5972	NPC143516
Remote Similarity	0.5969	NPC198401
Remote Similarity	0.5966	NPC469741
Remote Similarity	0.5956	NPC474041
Remote Similarity	0.5951	NPC325599
Remote Similarity	0.5949	NPC145754
Remote Similarity	0.5944	NPC474430
Remote Similarity	0.5938	NPC231382
Remote Similarity	0.5936	NPC141612
Remote Similarity	0.5936	NPC135601
Remote Similarity	0.5936	NPC17273
Remote Similarity	0.5932	NPC138293
Remote Similarity	0.5932	NPC113056
Remote Similarity	0.5932	NPC328270
Remote Similarity	0.5931	NPC474804
Remote Similarity	0.5931	NPC474973
Remote Similarity	0.5931	NPC130898
Remote Similarity	0.5928	NPC308197
Remote Similarity	0.5924	NPC16659
Remote Similarity	0.5924	NPC474926
Remote Similarity	0.5924	NPC286994
Remote Similarity	0.5921	NPC313449
Remote Similarity	0.5912	NPC285622
Remote Similarity	0.5912	NPC209389
Remote Similarity	0.5909	NPC309531
Remote Similarity	0.5909	NPC201424
Remote Similarity	0.5909	NPC472102
Remote Similarity	0.5903	NPC275467
Remote Similarity	0.5902	NPC14325
Remote Similarity	0.5902	NPC28848
Remote Similarity	0.5901	NPC476689
Remote Similarity	0.5901	NPC476687
Remote Similarity	0.5901	NPC476685
Remote Similarity	0.5896	NPC478076
Remote Similarity	0.5895	NPC276430
Remote Similarity	0.5882	NPC478186
Remote Similarity	0.5882	NPC173991
Remote Similarity	0.5882	NPC254798
Remote Similarity	0.5879	NPC469529
Remote Similarity	0.5879	NPC65408
Remote Similarity	0.5876	NPC472120
Remote Similarity	0.5876	NPC472101
Remote Similarity	0.5876	NPC194881
Remote Similarity	0.5875	NPC9856
Remote Similarity	0.5871	NPC475915
Remote Similarity	0.587	NPC265710
Remote Similarity	0.5866	NPC279527
Remote Similarity	0.5866	NPC214960
Remote Similarity	0.5855	NPC315276
Remote Similarity	0.5855	NPC285926
Remote Similarity	0.5855	NPC14672
Remote Similarity	0.5854	NPC15384
Remote Similarity	0.5854	NPC471197
Remote Similarity	0.5854	NPC244425
Remote Similarity	0.5848	NPC242000
Remote Similarity	0.5843	NPC478182
Remote Similarity	0.5842	NPC471195
Remote Similarity	0.5842	NPC471196
Remote Similarity	0.5838	NPC88110
Remote Similarity	0.5833	NPC277157
Remote Similarity	0.5833	NPC478040
Remote Similarity	0.5829	NPC29285
Remote Similarity	0.5828	NPC184437
Remote Similarity	0.5825	NPC248601
Remote Similarity	0.5825	NPC471198
Remote Similarity	0.5824	NPC470440
Remote Similarity	0.5818	NPC287358
Remote Similarity	0.581	NPC472106
Remote Similarity	0.5806	NPC200964
Remote Similarity	0.5806	NPC316582
Remote Similarity	0.5802	NPC325479
Remote Similarity	0.5799	NPC470822
Remote Similarity	0.5799	NPC314186
Remote Similarity	0.5795	NPC123241

Drug Structure

NPD2129 OpenBabel08211701392D 22 24 0 0 1 0 0 0 0 0999 V2000 -2.5388 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -3.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 3 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 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 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 1.7321 -0.0000 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 -0.0000 1.0000 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 -1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012272
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.16
ALogP	-0.507
MLogP	2.56
XLogP	2.912
HDA	6
HBD	0
Rotatable Bonds	7
TPSA	56.22
RO5 Violation	0