NPASS drugs

Drug Information

Drug ID:	NPD3919
Drug Name:	Ceforanide
Molecular Formula:	C20H21N7O6S2
Canonical SMILES:	NCc1ccccc1CC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O)O
Standard InCHI:	InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
Standard InCHIKey:	SLAYUXIURFNXPG-CRAIPNDOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3919

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	231
0.1-0.2	1918
0.2-0.3	9486
0.3-0.4	13680
0.4-0.5	4580
0.5-0.6	917
0.6-0.7	75
0.7-0.8	2
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	0.8144	NPC13470
Intermediate Similarity	0.7679	NPC468984
Intermediate Similarity	0.7569	NPC315388
Remote Similarity	0.6722	NPC311658
Remote Similarity	0.6718	NPC153554
Remote Similarity	0.6635	NPC143325
Remote Similarity	0.6611	NPC471680
Remote Similarity	0.6494	NPC300315
Remote Similarity	0.6484	NPC478007
Remote Similarity	0.6429	NPC322878
Remote Similarity	0.6425	NPC132636
Remote Similarity	0.6425	NPC478008
Remote Similarity	0.6355	NPC478005
Remote Similarity	0.6333	NPC89489
Remote Similarity	0.6321	NPC189116
Remote Similarity	0.6316	NPC324850
Remote Similarity	0.6294	NPC475532
Remote Similarity	0.6276	NPC274198
Remote Similarity	0.6276	NPC198254
Remote Similarity	0.6263	NPC317362
Remote Similarity	0.6263	NPC317725
Remote Similarity	0.6263	NPC318930
Remote Similarity	0.6263	NPC326407
Remote Similarity	0.6263	NPC17698
Remote Similarity	0.6263	NPC165285
Remote Similarity	0.6262	NPC225400
Remote Similarity	0.625	NPC477632
Remote Similarity	0.625	NPC469243
Remote Similarity	0.625	NPC477638
Remote Similarity	0.6233	NPC470786
Remote Similarity	0.6233	NPC472538
Remote Similarity	0.6233	NPC471155
Remote Similarity	0.623	NPC326349
Remote Similarity	0.623	NPC323336
Remote Similarity	0.6224	NPC129486
Remote Similarity	0.6211	NPC469903
Remote Similarity	0.6204	NPC270241
Remote Similarity	0.6193	NPC276506
Remote Similarity	0.6183	NPC83790
Remote Similarity	0.6183	NPC128237
Remote Similarity	0.617	NPC7817
Remote Similarity	0.617	NPC475168
Remote Similarity	0.6166	NPC114806
Remote Similarity	0.6166	NPC475544
Remote Similarity	0.6154	NPC223207
Remote Similarity	0.615	NPC105717
Remote Similarity	0.615	NPC196243
Remote Similarity	0.6135	NPC329961
Remote Similarity	0.6135	NPC477636
Remote Similarity	0.6135	NPC122427
Remote Similarity	0.6126	NPC473580
Remote Similarity	0.6122	NPC290755
Remote Similarity	0.6122	NPC471771
Remote Similarity	0.6122	NPC304074
Remote Similarity	0.6114	NPC24617
Remote Similarity	0.6093	NPC295548
Remote Similarity	0.6082	NPC469902
Remote Similarity	0.6077	NPC477631
Remote Similarity	0.6073	NPC470902
Remote Similarity	0.6066	NPC77992
Remote Similarity	0.6061	NPC280022
Remote Similarity	0.6056	NPC325479
Remote Similarity	0.6051	NPC68650
Remote Similarity	0.6045	NPC477937
Remote Similarity	0.6041	NPC61004
Remote Similarity	0.6034	NPC202521
Remote Similarity	0.6034	NPC71684
Remote Similarity	0.6032	NPC283783
Remote Similarity	0.6023	NPC22746
Remote Similarity	0.6023	NPC285926
Remote Similarity	0.6023	NPC14672
Remote Similarity	0.6023	NPC315276
Remote Similarity	0.6023	NPC470544
Remote Similarity	0.6022	NPC315283
Remote Similarity	0.6022	NPC314388
Remote Similarity	0.6021	NPC286551
Remote Similarity	0.6	NPC165538
Remote Similarity	0.6	NPC476989
Remote Similarity	0.5991	NPC477639
Remote Similarity	0.5991	NPC472539
Remote Similarity	0.5991	NPC470787
Remote Similarity	0.5991	NPC472540
Remote Similarity	0.5991	NPC329295
Remote Similarity	0.5989	NPC313867
Remote Similarity	0.5989	NPC315266
Remote Similarity	0.5989	NPC209509
Remote Similarity	0.5989	NPC316008
Remote Similarity	0.5988	NPC470545
Remote Similarity	0.5982	NPC71238
Remote Similarity	0.5981	NPC106118
Remote Similarity	0.5978	NPC242159
Remote Similarity	0.5978	NPC473322
Remote Similarity	0.5978	NPC313694
Remote Similarity	0.5977	NPC476990
Remote Similarity	0.5969	NPC300443
Remote Similarity	0.5966	NPC6975
Remote Similarity	0.5962	NPC94862
Remote Similarity	0.5962	NPC329731
Remote Similarity	0.5962	NPC472542
Remote Similarity	0.5962	NPC472541
Remote Similarity	0.596	NPC15068
Remote Similarity	0.5957	NPC314358
Remote Similarity	0.5954	NPC470546
Remote Similarity	0.5949	NPC1390
Remote Similarity	0.5949	NPC62104
Remote Similarity	0.5947	NPC254798
Remote Similarity	0.5942	NPC96016
Remote Similarity	0.5931	NPC119652
Remote Similarity	0.5931	NPC97526
Remote Similarity	0.593	NPC63040
Remote Similarity	0.5926	NPC16188
Remote Similarity	0.5924	NPC471265
Remote Similarity	0.5924	NPC471264
Remote Similarity	0.5912	NPC255447
Remote Similarity	0.5911	NPC471197
Remote Similarity	0.5909	NPC252878
Remote Similarity	0.5909	NPC217804
Remote Similarity	0.5909	NPC210377
Remote Similarity	0.5909	NPC63931
Remote Similarity	0.5909	NPC285192
Remote Similarity	0.5909	NPC22883
Remote Similarity	0.5909	NPC5719
Remote Similarity	0.5905	NPC471196
Remote Similarity	0.5905	NPC471195
Remote Similarity	0.5901	NPC54981
Remote Similarity	0.59	NPC469904
Remote Similarity	0.5889	NPC111428
Remote Similarity	0.5886	NPC200964
Remote Similarity	0.5885	NPC4910
Remote Similarity	0.5885	NPC248601
Remote Similarity	0.5885	NPC471198
Remote Similarity	0.5882	NPC161069
Remote Similarity	0.5882	NPC14877
Remote Similarity	0.5882	NPC475350
Remote Similarity	0.5882	NPC14849
Remote Similarity	0.5882	NPC145178
Remote Similarity	0.5876	NPC46427
Remote Similarity	0.5874	NPC473404
Remote Similarity	0.5874	NPC251036
Remote Similarity	0.5874	NPC477637
Remote Similarity	0.5873	NPC314114
Remote Similarity	0.587	NPC314835
Remote Similarity	0.5869	NPC184933
Remote Similarity	0.5869	NPC59827
Remote Similarity	0.5862	NPC328611
Remote Similarity	0.586	NPC48202
Remote Similarity	0.5855	NPC473341
Remote Similarity	0.5855	NPC122590
Remote Similarity	0.5855	NPC475196
Remote Similarity	0.5854	NPC182057
Remote Similarity	0.5854	NPC147298
Remote Similarity	0.5854	NPC131450
Remote Similarity	0.5838	NPC154478
Remote Similarity	0.5838	NPC473003
Remote Similarity	0.5838	NPC127741
Remote Similarity	0.5838	NPC239357
Remote Similarity	0.5833	NPC473491
Remote Similarity	0.5829	NPC61332
Remote Similarity	0.5829	NPC263493
Remote Similarity	0.5829	NPC60516
Remote Similarity	0.5829	NPC269398
Remote Similarity	0.5829	NPC240130
Remote Similarity	0.5825	NPC473002
Remote Similarity	0.5825	NPC472999
Remote Similarity	0.5824	NPC475013
Remote Similarity	0.5824	NPC130309
Remote Similarity	0.5816	NPC84317
Remote Similarity	0.5815	NPC474473
Remote Similarity	0.5814	NPC471199
Remote Similarity	0.5814	NPC33742
Remote Similarity	0.581	NPC101719
Remote Similarity	0.5808	NPC73655
Remote Similarity	0.5806	NPC98424
Remote Similarity	0.5806	NPC178662
Remote Similarity	0.5806	NPC476133
Remote Similarity	0.5806	NPC92784
Remote Similarity	0.5806	NPC470884
Remote Similarity	0.5805	NPC473001
Remote Similarity	0.5803	NPC233702
Remote Similarity	0.5802	NPC477526
Remote Similarity	0.5799	NPC75498
Remote Similarity	0.5792	NPC475123
Remote Similarity	0.5792	NPC475204
Remote Similarity	0.5789	NPC307396
Remote Similarity	0.5787	NPC244336
Remote Similarity	0.5787	NPC175726
Remote Similarity	0.5787	NPC477527
Remote Similarity	0.5787	NPC474082
Remote Similarity	0.5784	NPC158277
Remote Similarity	0.5784	NPC248862
Remote Similarity	0.5784	NPC477462
Remote Similarity	0.5783	NPC478141
Remote Similarity	0.5782	NPC102959
Remote Similarity	0.5781	NPC2501
Remote Similarity	0.5779	NPC478030
Remote Similarity	0.5773	NPC202198
Remote Similarity	0.5773	NPC473376
Remote Similarity	0.5773	NPC56685
Remote Similarity	0.5771	NPC244425
Remote Similarity	0.5771	NPC15384

Drug Structure

NPD3919 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 -4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 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 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 3.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 3.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 3.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 2.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 12 16 2 0 0 0 0 13 22 2 3 0 0 0 13 28 1 0 0 0 0 14 29 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 17 31 2 0 0 0 0 18 27 1 0 0 0 0 18 34 1 6 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001175
DrugBank	DB00923
ChEMBL	CHEMBL1201046
IUPHAR/BPS
PharmaGKB	PA164746057
KEGG Drug	D00259
PubChem CID	43507
ChEBI	3495
CAS Number	60925-61-3

Drug Properties

Molecular Weight	519.10
ALogP	-1.0832
MLogP	2.01
XLogP	-2.165
HDA	13
HBD	4
Rotatable Bonds	14
TPSA	247.72
RO5 Violation	1