NPASS drugs

Drug Information

Drug ID:	NPD7396
Drug Name:	Nicofuranose
Molecular Formula:	C30H24N4O10
Canonical SMILES:	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1
Standard InCHI:	InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1
Standard InCHIKey:	FUWFSXZKBMCSKF-ZASNTINBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7396

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	238
0.1-0.2	1657
0.2-0.3	6618
0.3-0.4	9090
0.4-0.5	10510
0.5-0.6	2145
0.6-0.7	453
0.7-0.8	161
0.8-0.85	17
0.85-0.9	1
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
High Similarity	0.8711	NPC309498
Intermediate Similarity	0.8256	NPC324245
Intermediate Similarity	0.8256	NPC320748
Intermediate Similarity	0.8204	NPC472555
Intermediate Similarity	0.8173	NPC79223
Intermediate Similarity	0.8131	NPC328559
Intermediate Similarity	0.8131	NPC32451
Intermediate Similarity	0.8119	NPC472752
Intermediate Similarity	0.8112	NPC329024
Intermediate Similarity	0.8107	NPC477908
Intermediate Similarity	0.8107	NPC206343
Intermediate Similarity	0.8086	NPC477911
Intermediate Similarity	0.8071	NPC317672
Intermediate Similarity	0.8071	NPC59033
Intermediate Similarity	0.8049	NPC165837
Intermediate Similarity	0.8042	NPC317010
Intermediate Similarity	0.8028	NPC91125
Intermediate Similarity	0.8019	NPC6981
Intermediate Similarity	0.7991	NPC477906
Intermediate Similarity	0.7981	NPC144779
Intermediate Similarity	0.7981	NPC294579
Intermediate Similarity	0.7943	NPC301368
Intermediate Similarity	0.7943	NPC84815
Intermediate Similarity	0.7931	NPC156044
Intermediate Similarity	0.7925	NPC477900
Intermediate Similarity	0.7925	NPC477899
Intermediate Similarity	0.7915	NPC127720
Intermediate Similarity	0.7915	NPC127026
Intermediate Similarity	0.7915	NPC235364
Intermediate Similarity	0.7913	NPC476467
Intermediate Similarity	0.7913	NPC472553
Intermediate Similarity	0.7905	NPC477901
Intermediate Similarity	0.7895	NPC62367
Intermediate Similarity	0.7885	NPC470306
Intermediate Similarity	0.788	NPC327769
Intermediate Similarity	0.7877	NPC471980
Intermediate Similarity	0.7857	NPC216428
Intermediate Similarity	0.7854	NPC48042
Intermediate Similarity	0.7854	NPC304179
Intermediate Similarity	0.7854	NPC472550
Intermediate Similarity	0.7847	NPC471016
Intermediate Similarity	0.7847	NPC471014
Intermediate Similarity	0.7847	NPC475408
Intermediate Similarity	0.784	NPC26881
Intermediate Similarity	0.784	NPC477902
Intermediate Similarity	0.7833	NPC12944
Intermediate Similarity	0.7833	NPC25442
Intermediate Similarity	0.7805	NPC63041
Intermediate Similarity	0.7799	NPC477910
Intermediate Similarity	0.7799	NPC42678
Intermediate Similarity	0.7799	NPC477907
Intermediate Similarity	0.7799	NPC477909
Intermediate Similarity	0.7799	NPC207531
Intermediate Similarity	0.7783	NPC477912
Intermediate Similarity	0.7767	NPC124029
Intermediate Similarity	0.7767	NPC211920
Intermediate Similarity	0.7757	NPC328154
Intermediate Similarity	0.7757	NPC233727
Intermediate Similarity	0.7751	NPC4421
Intermediate Similarity	0.7751	NPC264674
Intermediate Similarity	0.7751	NPC319128
Intermediate Similarity	0.7751	NPC228331
Intermediate Similarity	0.7747	NPC107287
Intermediate Similarity	0.7745	NPC289086
Intermediate Similarity	0.774	NPC280473
Intermediate Similarity	0.774	NPC111732
Intermediate Similarity	0.774	NPC323551
Intermediate Similarity	0.7725	NPC319556
Intermediate Similarity	0.7725	NPC473115
Intermediate Similarity	0.7725	NPC75600
Intermediate Similarity	0.7725	NPC158020
Intermediate Similarity	0.7725	NPC6576
Intermediate Similarity	0.7725	NPC473089
Intermediate Similarity	0.7725	NPC212768
Intermediate Similarity	0.7721	NPC473506
Intermediate Similarity	0.7703	NPC51008
Intermediate Similarity	0.7703	NPC41724
Intermediate Similarity	0.77	NPC477903
Intermediate Similarity	0.7685	NPC228377
Intermediate Similarity	0.7685	NPC477787
Intermediate Similarity	0.7685	NPC328186
Intermediate Similarity	0.7685	NPC476110
Intermediate Similarity	0.7685	NPC122968
Intermediate Similarity	0.7685	NPC475631
Intermediate Similarity	0.7685	NPC87152
Intermediate Similarity	0.7685	NPC475600
Intermediate Similarity	0.768	NPC327373
Intermediate Similarity	0.7661	NPC475596
Intermediate Similarity	0.7661	NPC475303
Intermediate Similarity	0.7661	NPC316841
Intermediate Similarity	0.765	NPC471977
Intermediate Similarity	0.765	NPC470486
Intermediate Similarity	0.765	NPC471190
Intermediate Similarity	0.765	NPC475644
Intermediate Similarity	0.7639	NPC148860
Intermediate Similarity	0.7628	NPC76565
Intermediate Similarity	0.7628	NPC57797
Intermediate Similarity	0.7628	NPC250807
Intermediate Similarity	0.7626	NPC30456
Intermediate Similarity	0.7593	NPC475137
Intermediate Similarity	0.7593	NPC475498
Intermediate Similarity	0.7593	NPC473850
Intermediate Similarity	0.758	NPC150698
Intermediate Similarity	0.758	NPC96801
Intermediate Similarity	0.758	NPC473689
Intermediate Similarity	0.758	NPC292416
Intermediate Similarity	0.7557	NPC475406
Intermediate Similarity	0.7545	NPC319880
Intermediate Similarity	0.7545	NPC244839
Intermediate Similarity	0.7545	NPC320324
Intermediate Similarity	0.7527	NPC112741
Intermediate Similarity	0.7525	NPC325775
Intermediate Similarity	0.7525	NPC328798
Intermediate Similarity	0.7523	NPC146824
Intermediate Similarity	0.7523	NPC327904
Intermediate Similarity	0.7523	NPC475601
Intermediate Similarity	0.7523	NPC38959
Intermediate Similarity	0.7511	NPC237702
Intermediate Similarity	0.75	NPC477788
Intermediate Similarity	0.75	NPC322043
Intermediate Similarity	0.75	NPC325093
Intermediate Similarity	0.7489	NPC475362
Intermediate Similarity	0.7477	NPC170751
Intermediate Similarity	0.7465	NPC62844
Intermediate Similarity	0.7465	NPC193361
Intermediate Similarity	0.7448	NPC249614
Intermediate Similarity	0.7441	NPC40919
Intermediate Similarity	0.7441	NPC470189
Intermediate Similarity	0.743	NPC162812
Intermediate Similarity	0.7424	NPC318020
Intermediate Similarity	0.7419	NPC263455
Intermediate Similarity	0.7418	NPC167400
Intermediate Similarity	0.7413	NPC127647
Intermediate Similarity	0.7395	NPC187494
Intermediate Similarity	0.7387	NPC469748
Intermediate Similarity	0.7381	NPC470190
Intermediate Similarity	0.7371	NPC306644
Intermediate Similarity	0.7371	NPC236424
Intermediate Similarity	0.7345	NPC253482
Intermediate Similarity	0.7336	NPC274842
Intermediate Similarity	0.7333	NPC475835
Intermediate Similarity	0.7325	NPC475648
Intermediate Similarity	0.7324	NPC292517
Intermediate Similarity	0.7324	NPC244856
Intermediate Similarity	0.7321	NPC35208
Intermediate Similarity	0.7321	NPC475426
Intermediate Similarity	0.7313	NPC182814
Intermediate Similarity	0.7285	NPC285411
Intermediate Similarity	0.7285	NPC14116
Intermediate Similarity	0.7277	NPC238278
Intermediate Similarity	0.7273	NPC312860
Intermediate Similarity	0.7252	NPC134384
Intermediate Similarity	0.7252	NPC311196
Intermediate Similarity	0.7241	NPC10904
Intermediate Similarity	0.7227	NPC328928
Intermediate Similarity	0.7222	NPC30570
Intermediate Similarity	0.7217	NPC180668
Intermediate Similarity	0.7217	NPC471013
Intermediate Similarity	0.7217	NPC148896
Intermediate Similarity	0.7186	NPC475533
Intermediate Similarity	0.7174	NPC159630
Intermediate Similarity	0.7174	NPC230085
Intermediate Similarity	0.7163	NPC50997
Intermediate Similarity	0.7163	NPC160127
Intermediate Similarity	0.7156	NPC213143
Intermediate Similarity	0.7155	NPC475315
Intermediate Similarity	0.7155	NPC324619
Intermediate Similarity	0.7143	NPC44354
Intermediate Similarity	0.7136	NPC135950
Intermediate Similarity	0.7122	NPC471546
Intermediate Similarity	0.712	NPC113812
Intermediate Similarity	0.7101	NPC109922
Intermediate Similarity	0.7092	NPC273532
Intermediate Similarity	0.7081	NPC471323
Intermediate Similarity	0.7081	NPC103361
Intermediate Similarity	0.7081	NPC123395
Intermediate Similarity	0.7068	NPC138018
Intermediate Similarity	0.7053	NPC20593
Intermediate Similarity	0.7004	NPC471015
Remote Similarity	0.6996	NPC476090
Remote Similarity	0.6975	NPC53255
Remote Similarity	0.6975	NPC326930
Remote Similarity	0.6975	NPC85879
Remote Similarity	0.6975	NPC475301
Remote Similarity	0.6972	NPC317752
Remote Similarity	0.6952	NPC474916
Remote Similarity	0.6946	NPC207851
Remote Similarity	0.6946	NPC13603
Remote Similarity	0.6927	NPC318299
Remote Similarity	0.6904	NPC319456
Remote Similarity	0.69	NPC476419
Remote Similarity	0.6893	NPC75544
Remote Similarity	0.6872	NPC71079
Remote Similarity	0.686	NPC473833
Remote Similarity	0.6857	NPC471979
Remote Similarity	0.6847	NPC314270
Remote Similarity	0.684	NPC474767
Remote Similarity	0.6837	NPC474217
Remote Similarity	0.6832	NPC164340
Remote Similarity	0.6816	NPC52254

Drug Structure

NPD7396 OpenBabel08211712022D 45 49 0 0 1 0 0 0 0 0999 V2000 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 2.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.2024 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 1.0580 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -4.4117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 5.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 2.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -1.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 33 2 0 0 0 0 12 34 2 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 17 1 1 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 6 0 0 0 25 30 1 1 0 0 0 25 43 1 0 0 0 0 26 35 2 0 0 0 0 26 40 1 0 0 0 0 27 36 2 0 0 0 0 27 41 1 0 0 0 0 28 37 2 0 0 0 0 28 42 1 0 0 0 0 29 38 2 0 0 0 0 29 43 1 0 0 0 0 30 18 1 6 0 0 0 30 39 1 0 0 0 0 30 44 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	600.15
ALogP	-1.0868
MLogP	3.22
XLogP	2.372
HDA	14
HBD	1
Rotatable Bonds	15
TPSA	186.22
RO5 Violation	2