NPASS drugs

Drug Information

Drug ID:	NPD6187
Drug Name:	Cefpiramide Sodium
Molecular Formula:	C25H24N8O7S2.Na
Canonical SMILES:	[O-]c1ccc(cc1)[C@H](C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O)N=C(c1c[nH]c(cc1=O)C)O.[Na+]
Standard InCHI:	InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1
Standard InCHIKey:	RIWWMGQFMUUYIY-ALLHVENQSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6187

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	247
0.1-0.2	2230
0.2-0.3	9873
0.3-0.4	7559
0.4-0.5	9545
0.5-0.6	1280
0.6-0.7	151
0.7-0.8	5
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	0.7989	NPC315388
Intermediate Similarity	0.7287	NPC13470
Intermediate Similarity	0.7143	NPC478005
Intermediate Similarity	0.7143	NPC153554
Intermediate Similarity	0.7022	NPC478007
Remote Similarity	0.696	NPC478008
Remote Similarity	0.6897	NPC475532
Remote Similarity	0.6878	NPC468984
Remote Similarity	0.6863	NPC165285
Remote Similarity	0.6832	NPC129486
Remote Similarity	0.678	NPC17698
Remote Similarity	0.6768	NPC323336
Remote Similarity	0.6768	NPC326349
Remote Similarity	0.6723	NPC475196
Remote Similarity	0.6716	NPC274198
Remote Similarity	0.6716	NPC198254
Remote Similarity	0.67	NPC469243
Remote Similarity	0.6683	NPC223207
Remote Similarity	0.6667	NPC196243
Remote Similarity	0.6667	NPC477638
Remote Similarity	0.6667	NPC477632
Remote Similarity	0.665	NPC471771
Remote Similarity	0.665	NPC290755
Remote Similarity	0.665	NPC304074
Remote Similarity	0.6636	NPC329295
Remote Similarity	0.6634	NPC276506
Remote Similarity	0.6617	NPC475544
Remote Similarity	0.6583	NPC473580
Remote Similarity	0.6558	NPC477636
Remote Similarity	0.6498	NPC477631
Remote Similarity	0.6488	NPC61004
Remote Similarity	0.6484	NPC477639
Remote Similarity	0.648	NPC119569
Remote Similarity	0.648	NPC83790
Remote Similarity	0.648	NPC128237
Remote Similarity	0.6465	NPC94862
Remote Similarity	0.6462	NPC477637
Remote Similarity	0.6429	NPC473804
Remote Similarity	0.6425	NPC280022
Remote Similarity	0.6411	NPC248670
Remote Similarity	0.6404	NPC244336
Remote Similarity	0.6392	NPC476989
Remote Similarity	0.6389	NPC329731
Remote Similarity	0.6383	NPC478141
Remote Similarity	0.6382	NPC473491
Remote Similarity	0.6381	NPC158277
Remote Similarity	0.6368	NPC97526
Remote Similarity	0.6368	NPC119652
Remote Similarity	0.636	NPC14877
Remote Similarity	0.636	NPC145178
Remote Similarity	0.636	NPC475350
Remote Similarity	0.6359	NPC63931
Remote Similarity	0.6356	NPC143325
Remote Similarity	0.6348	NPC251036
Remote Similarity	0.6344	NPC471155
Remote Similarity	0.6337	NPC244509
Remote Similarity	0.633	NPC61332
Remote Similarity	0.633	NPC240130
Remote Similarity	0.6316	NPC270241
Remote Similarity	0.6313	NPC16188
Remote Similarity	0.6313	NPC311658
Remote Similarity	0.6313	NPC4910
Remote Similarity	0.6308	NPC473404
Remote Similarity	0.63	NPC225400
Remote Similarity	0.6298	NPC328649
Remote Similarity	0.6291	NPC194671
Remote Similarity	0.6291	NPC269750
Remote Similarity	0.629	NPC184933
Remote Similarity	0.629	NPC59827
Remote Similarity	0.6289	NPC242159
Remote Similarity	0.6289	NPC313694
Remote Similarity	0.6283	NPC75498
Remote Similarity	0.6272	NPC470786
Remote Similarity	0.6272	NPC472538
Remote Similarity	0.6269	NPC233702
Remote Similarity	0.6256	NPC60516
Remote Similarity	0.6244	NPC302715
Remote Similarity	0.624	NPC314056
Remote Similarity	0.6238	NPC202198
Remote Similarity	0.6238	NPC475204
Remote Similarity	0.6238	NPC475123
Remote Similarity	0.6238	NPC56685
Remote Similarity	0.6232	NPC191863
Remote Similarity	0.6232	NPC289776
Remote Similarity	0.6232	NPC133470
Remote Similarity	0.6227	NPC477526
Remote Similarity	0.6226	NPC279871
Remote Similarity	0.6212	NPC471680
Remote Similarity	0.621	NPC102959
Remote Similarity	0.6209	NPC89831
Remote Similarity	0.6208	NPC323244
Remote Similarity	0.6205	NPC477527
Remote Similarity	0.6202	NPC189116
Remote Similarity	0.6198	NPC478011
Remote Similarity	0.619	NPC66490
Remote Similarity	0.6186	NPC475564
Remote Similarity	0.6186	NPC475409
Remote Similarity	0.6186	NPC170302
Remote Similarity	0.6184	NPC241794
Remote Similarity	0.6179	NPC137627
Remote Similarity	0.6176	NPC469903
Remote Similarity	0.6174	NPC314176
Remote Similarity	0.6173	NPC48202
Remote Similarity	0.6173	NPC477516
Remote Similarity	0.6173	NPC328924
Remote Similarity	0.6169	NPC478013
Remote Similarity	0.6161	NPC46009
Remote Similarity	0.6158	NPC261934
Remote Similarity	0.6158	NPC5194
Remote Similarity	0.615	NPC471165
Remote Similarity	0.6111	NPC39822
Remote Similarity	0.6103	NPC306804
Remote Similarity	0.6102	NPC153400
Remote Similarity	0.6098	NPC476268
Remote Similarity	0.6093	NPC473546
Remote Similarity	0.6087	NPC246303
Remote Similarity	0.6078	NPC262166
Remote Similarity	0.6075	NPC478012
Remote Similarity	0.6075	NPC26108
Remote Similarity	0.6073	NPC299806
Remote Similarity	0.6066	NPC141957
Remote Similarity	0.6062	NPC477550
Remote Similarity	0.6062	NPC477552
Remote Similarity	0.6058	NPC469902
Remote Similarity	0.6051	NPC267237
Remote Similarity	0.605	NPC266741
Remote Similarity	0.6049	NPC39431
Remote Similarity	0.6047	NPC50016
Remote Similarity	0.6045	NPC472789
Remote Similarity	0.604	NPC9373
Remote Similarity	0.6033	NPC319232
Remote Similarity	0.6033	NPC24370
Remote Similarity	0.6031	NPC326966
Remote Similarity	0.6028	NPC273755
Remote Similarity	0.6027	NPC471049
Remote Similarity	0.6027	NPC328763
Remote Similarity	0.6027	NPC294951
Remote Similarity	0.6027	NPC471048
Remote Similarity	0.6027	NPC471050
Remote Similarity	0.602	NPC81026
Remote Similarity	0.602	NPC470441
Remote Similarity	0.6019	NPC254700
Remote Similarity	0.6018	NPC96275
Remote Similarity	0.6018	NPC78767
Remote Similarity	0.6018	NPC473814
Remote Similarity	0.6016	NPC314882
Remote Similarity	0.6009	NPC477551
Remote Similarity	0.6009	NPC40234
Remote Similarity	0.6	NPC295548
Remote Similarity	0.6	NPC136797
Remote Similarity	0.6	NPC315542
Remote Similarity	0.6	NPC313587
Remote Similarity	0.6	NPC235194
Remote Similarity	0.6	NPC315893
Remote Similarity	0.6	NPC476227
Remote Similarity	0.6	NPC316110
Remote Similarity	0.5991	NPC209463
Remote Similarity	0.5991	NPC294516
Remote Similarity	0.5991	NPC107938
Remote Similarity	0.5991	NPC302597
Remote Similarity	0.5991	NPC45037
Remote Similarity	0.5981	NPC230611
Remote Similarity	0.598	NPC7817
Remote Similarity	0.598	NPC475168
Remote Similarity	0.5974	NPC257511
Remote Similarity	0.5964	NPC163961
Remote Similarity	0.5964	NPC51047
Remote Similarity	0.5964	NPC473305
Remote Similarity	0.5962	NPC469904
Remote Similarity	0.596	NPC77992
Remote Similarity	0.5955	NPC302235
Remote Similarity	0.5941	NPC248601
Remote Similarity	0.5935	NPC473693
Remote Similarity	0.5935	NPC471568
Remote Similarity	0.593	NPC214988
Remote Similarity	0.5929	NPC93390
Remote Similarity	0.5928	NPC325651
Remote Similarity	0.5928	NPC300315
Remote Similarity	0.5926	NPC326407
Remote Similarity	0.5926	NPC317725
Remote Similarity	0.5926	NPC473402
Remote Similarity	0.5921	NPC323662
Remote Similarity	0.5907	NPC328494
Remote Similarity	0.5905	NPC473003
Remote Similarity	0.5905	NPC114806
Remote Similarity	0.5902	NPC324081
Remote Similarity	0.5901	NPC150308
Remote Similarity	0.5898	NPC477630
Remote Similarity	0.5898	NPC477635
Remote Similarity	0.5897	NPC469444
Remote Similarity	0.5896	NPC472923
Remote Similarity	0.5894	NPC470902
Remote Similarity	0.5893	NPC329961
Remote Similarity	0.5893	NPC122427
Remote Similarity	0.5893	NPC471195
Remote Similarity	0.5893	NPC471196
Remote Similarity	0.589	NPC469445
Remote Similarity	0.5887	NPC284888
Remote Similarity	0.5887	NPC323752
Remote Similarity	0.5885	NPC324850

Drug Structure

NPD6187 OpenBabel08211709092D 47 50 0 0 1 0 0 0 0 0999 V2000 9.2060 -10.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4660 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0177 -3.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4319 -5.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9836 -3.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 -8.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4648 -9.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 -4.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -4.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 -7.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -7.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7929 -4.8190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4128 -3.6637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5468 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2412 -6.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0858 -4.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -3.6637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5468 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4307 -9.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -5.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 -4.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -2.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6566 -3.7838 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3094 -7.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2072 -6.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3447 -3.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 -1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -4.1637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -2.6637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -2.8838 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.1378 -9.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9143 -6.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3106 -2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -1.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 35 2 0 0 0 0 17 21 1 1 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 1 0 0 0 19 24 1 0 0 0 0 19 33 1 0 0 0 0 20 27 2 3 0 0 0 20 36 1 0 0 0 0 21 28 2 3 0 0 0 21 37 1 0 0 0 0 22 33 1 0 0 0 0 22 38 2 0 0 0 0 23 33 1 0 0 0 0 23 41 1 1 0 0 0 24 39 2 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 40 47 1 0 0 0 0 M CHG 2 34 -1 43 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	611.11
ALogP	-1.4478
MLogP	2.34
XLogP	0.875
HDA	14
HBD	4
Rotatable Bonds	15
TPSA	269.15
RO5 Violation	1