NPASS drugs

Drug Information

Drug ID:	NPD6480
Drug Name:
Molecular Formula:	C26H24N6O7
Canonical SMILES:	OC(=N)NCc1ccc(c(c1)C1=CC(=C/C(=c/2[nH]c3c([nH]2)ccc(c3)C(=N)N)/C1=O)C(C(=O)O)CC(=O)O)O
Standard InCHI:	InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,31-33H,9-10H2,(H3,27,28)(H,34,35)(H,37,38)(H3,29,30,39)/b24-17+
Standard InCHIKey:	VPCHMCAFZYYMSK-JJIBRWJFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6480

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	275
0.1-0.2	1358
0.2-0.3	5821
0.3-0.4	6843
0.4-0.5	11999
0.5-0.6	4200
0.6-0.7	394
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	0.6971	NPC303214
Remote Similarity	0.6919	NPC25897
Remote Similarity	0.6897	NPC471742
Remote Similarity	0.6887	NPC232600
Remote Similarity	0.6884	NPC472538
Remote Similarity	0.6884	NPC471155
Remote Similarity	0.6852	NPC270241
Remote Similarity	0.6847	NPC470317
Remote Similarity	0.6837	NPC225400
Remote Similarity	0.6818	NPC471778
Remote Similarity	0.6806	NPC470786
Remote Similarity	0.6779	NPC203628
Remote Similarity	0.6779	NPC475411
Remote Similarity	0.6766	NPC471743
Remote Similarity	0.6746	NPC79213
Remote Similarity	0.6735	NPC199737
Remote Similarity	0.6731	NPC313293
Remote Similarity	0.6716	NPC165285
Remote Similarity	0.6702	NPC144691
Remote Similarity	0.67	NPC469671
Remote Similarity	0.67	NPC126676
Remote Similarity	0.6684	NPC27904
Remote Similarity	0.6667	NPC150308
Remote Similarity	0.6667	NPC475532
Remote Similarity	0.6651	NPC5630
Remote Similarity	0.665	NPC198254
Remote Similarity	0.665	NPC274198
Remote Similarity	0.6637	NPC473317
Remote Similarity	0.6635	NPC45850
Remote Similarity	0.6618	NPC474815
Remote Similarity	0.6617	NPC112336
Remote Similarity	0.6617	NPC474814
Remote Similarity	0.6613	NPC48202
Remote Similarity	0.6606	NPC261388
Remote Similarity	0.6601	NPC196243
Remote Similarity	0.6571	NPC474059
Remote Similarity	0.6567	NPC276506
Remote Similarity	0.6565	NPC187145
Remote Similarity	0.6552	NPC17698
Remote Similarity	0.655	NPC125597
Remote Similarity	0.6535	NPC220851
Remote Similarity	0.6533	NPC471197
Remote Similarity	0.6524	NPC18890
Remote Similarity	0.6517	NPC129486
Remote Similarity	0.6517	NPC280022
Remote Similarity	0.6514	NPC295548
Remote Similarity	0.6508	NPC472241
Remote Similarity	0.6507	NPC51388
Remote Similarity	0.6504	NPC248601
Remote Similarity	0.6504	NPC471198
Remote Similarity	0.6497	NPC469428
Remote Similarity	0.6492	NPC472242
Remote Similarity	0.6489	NPC322064
Remote Similarity	0.6489	NPC330009
Remote Similarity	0.6489	NPC62995
Remote Similarity	0.6482	NPC475983
Remote Similarity	0.6481	NPC317727
Remote Similarity	0.6478	NPC115588
Remote Similarity	0.6476	NPC94862
Remote Similarity	0.6471	NPC39679
Remote Similarity	0.6471	NPC285192
Remote Similarity	0.6465	NPC469243
Remote Similarity	0.6462	NPC92803
Remote Similarity	0.6457	NPC23294
Remote Similarity	0.6457	NPC9894
Remote Similarity	0.6456	NPC119652
Remote Similarity	0.6456	NPC97526
Remote Similarity	0.6453	NPC132329
Remote Similarity	0.645	NPC204867
Remote Similarity	0.645	NPC223207
Remote Similarity	0.6436	NPC66490
Remote Similarity	0.6432	NPC469734
Remote Similarity	0.6418	NPC304074
Remote Similarity	0.6418	NPC471771
Remote Similarity	0.6418	NPC290755
Remote Similarity	0.6416	NPC3207
Remote Similarity	0.6413	NPC303951
Remote Similarity	0.6406	NPC119569
Remote Similarity	0.64	NPC191863
Remote Similarity	0.64	NPC471741
Remote Similarity	0.64	NPC133470
Remote Similarity	0.64	NPC289776
Remote Similarity	0.6398	NPC267237
Remote Similarity	0.6397	NPC63109
Remote Similarity	0.6396	NPC86834
Remote Similarity	0.6396	NPC210828
Remote Similarity	0.6392	NPC237649
Remote Similarity	0.6392	NPC300596
Remote Similarity	0.639	NPC328611
Remote Similarity	0.6389	NPC472541
Remote Similarity	0.6389	NPC472542
Remote Similarity	0.6388	NPC27041
Remote Similarity	0.6387	NPC151171
Remote Similarity	0.6385	NPC22476
Remote Similarity	0.6383	NPC328924
Remote Similarity	0.6382	NPC475544
Remote Similarity	0.6382	NPC103250
Remote Similarity	0.6381	NPC235194
Remote Similarity	0.6371	NPC74619
Remote Similarity	0.6371	NPC313720
Remote Similarity	0.6371	NPC17160
Remote Similarity	0.6368	NPC183805
Remote Similarity	0.6368	NPC189116
Remote Similarity	0.6359	NPC132874
Remote Similarity	0.6359	NPC138615
Remote Similarity	0.6359	NPC218733
Remote Similarity	0.6359	NPC265642
Remote Similarity	0.6356	NPC284888
Remote Similarity	0.6354	NPC473804
Remote Similarity	0.6352	NPC323244
Remote Similarity	0.6346	NPC153554
Remote Similarity	0.6344	NPC469928
Remote Similarity	0.6343	NPC472539
Remote Similarity	0.6343	NPC470787
Remote Similarity	0.6343	NPC472540
Remote Similarity	0.634	NPC2672
Remote Similarity	0.634	NPC474701
Remote Similarity	0.6339	NPC25961
Remote Similarity	0.6338	NPC61332
Remote Similarity	0.6338	NPC240130
Remote Similarity	0.6335	NPC133156
Remote Similarity	0.6335	NPC87714
Remote Similarity	0.6329	NPC14849
Remote Similarity	0.6325	NPC274640
Remote Similarity	0.6318	NPC88970
Remote Similarity	0.6316	NPC472243
Remote Similarity	0.6316	NPC293151
Remote Similarity	0.6313	NPC78767
Remote Similarity	0.6313	NPC74153
Remote Similarity	0.6313	NPC156704
Remote Similarity	0.6313	NPC473814
Remote Similarity	0.6313	NPC316282
Remote Similarity	0.6311	NPC87413
Remote Similarity	0.6309	NPC24370
Remote Similarity	0.6309	NPC319232
Remote Similarity	0.6307	NPC295452
Remote Similarity	0.6307	NPC171393
Remote Similarity	0.6304	NPC174760
Remote Similarity	0.63	NPC118228
Remote Similarity	0.63	NPC36495
Remote Similarity	0.6298	NPC182057
Remote Similarity	0.6298	NPC147298
Remote Similarity	0.6298	NPC131450
Remote Similarity	0.6296	NPC276517
Remote Similarity	0.629	NPC476098
Remote Similarity	0.6287	NPC292143
Remote Similarity	0.6287	NPC139506
Remote Similarity	0.6284	NPC306376
Remote Similarity	0.6283	NPC119722
Remote Similarity	0.6276	NPC241392
Remote Similarity	0.6276	NPC28945
Remote Similarity	0.6272	NPC74969
Remote Similarity	0.627	NPC325651
Remote Similarity	0.6268	NPC475685
Remote Similarity	0.6268	NPC298320
Remote Similarity	0.6263	NPC473580
Remote Similarity	0.6263	NPC214988
Remote Similarity	0.6261	NPC48317
Remote Similarity	0.6256	NPC471130
Remote Similarity	0.625	NPC474081
Remote Similarity	0.625	NPC100573
Remote Similarity	0.625	NPC207873
Remote Similarity	0.625	NPC473546
Remote Similarity	0.6245	NPC15384
Remote Similarity	0.6245	NPC244425
Remote Similarity	0.6245	NPC246658
Remote Similarity	0.6244	NPC473815
Remote Similarity	0.6239	NPC214142
Remote Similarity	0.6237	NPC311658
Remote Similarity	0.6234	NPC150239
Remote Similarity	0.6232	NPC248862
Remote Similarity	0.6229	NPC95240
Remote Similarity	0.6226	NPC132751
Remote Similarity	0.6226	NPC94943
Remote Similarity	0.6225	NPC182131
Remote Similarity	0.6223	NPC253476
Remote Similarity	0.6221	NPC146724
Remote Similarity	0.6221	NPC93390
Remote Similarity	0.622	NPC475761
Remote Similarity	0.6213	NPC124920
Remote Similarity	0.6213	NPC34580
Remote Similarity	0.6213	NPC304307
Remote Similarity	0.6213	NPC118559
Remote Similarity	0.6213	NPC261251
Remote Similarity	0.6211	NPC294620
Remote Similarity	0.6211	NPC110182
Remote Similarity	0.6211	NPC471603
Remote Similarity	0.621	NPC314882
Remote Similarity	0.6205	NPC146370
Remote Similarity	0.6205	NPC478075
Remote Similarity	0.6205	NPC270918
Remote Similarity	0.6203	NPC326966
Remote Similarity	0.6202	NPC475607
Remote Similarity	0.6201	NPC152768
Remote Similarity	0.6201	NPC148183
Remote Similarity	0.6199	NPC472330
Remote Similarity	0.6199	NPC472329
Remote Similarity	0.6198	NPC43477
Remote Similarity	0.6195	NPC309845
Remote Similarity	0.6195	NPC124086

Drug Structure

NPD6480 OpenBabel08211710072D 50 53 0 0 1 0 0 0 0 0999 V2000 -6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.5933 0.0000 C 0 0 3 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 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -2.4752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 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 -5.2437 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 4.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 4.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -3.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -5.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 5.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -5.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 2 0 0 0 0 21 35 1 0 0 0 0 22 36 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 35 48 1 0 0 0 0 38 49 1 0 0 0 0 39 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018006
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44409861
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.17
ALogP	-1.868
MLogP	2.89
XLogP	1.295
HDA	12
HBD	10
Rotatable Bonds	14
TPSA	241.94
RO5 Violation	2