NPASS drugs

Drug Information

Drug ID:	NPD4961
Drug Name:	Ceftazidime Sodium
Molecular Formula:	C22H22N6O7S2.Na
Canonical SMILES:	O=C1[C@@H](N=C(/C(=NOC(C(=O)[O-])(C)C)/c2csc(=N)[nH]2)[O-])[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O.[Na+]
Standard InCHI:	InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1
Standard InCHIKey:	JEEWDSDYUSEQML-ROMZVAKDSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4961

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	369
0.1-0.2	6700
0.2-0.3	16835
0.3-0.4	3407
0.4-0.5	1993
0.5-0.6	1474
0.6-0.7	111
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	0.785	NPC143325
Remote Similarity	0.6872	NPC182507
Remote Similarity	0.6808	NPC214827
Remote Similarity	0.6808	NPC314930
Remote Similarity	0.6713	NPC475024
Remote Similarity	0.6651	NPC313421
Remote Similarity	0.654	NPC294693
Remote Similarity	0.6505	NPC470003
Remote Similarity	0.6429	NPC147983
Remote Similarity	0.6429	NPC177996
Remote Similarity	0.6404	NPC478141
Remote Similarity	0.6398	NPC328029
Remote Similarity	0.6373	NPC476419
Remote Similarity	0.6359	NPC40530
Remote Similarity	0.6359	NPC314281
Remote Similarity	0.6354	NPC13470
Remote Similarity	0.6337	NPC91895
Remote Similarity	0.6321	NPC129909
Remote Similarity	0.6276	NPC312860
Remote Similarity	0.6267	NPC192674
Remote Similarity	0.6244	NPC469938
Remote Similarity	0.6234	NPC476817
Remote Similarity	0.6234	NPC64216
Remote Similarity	0.6232	NPC11126
Remote Similarity	0.6224	NPC472260
Remote Similarity	0.6223	NPC29702
Remote Similarity	0.6221	NPC212213
Remote Similarity	0.6216	NPC316403
Remote Similarity	0.6209	NPC311858
Remote Similarity	0.6207	NPC19170
Remote Similarity	0.6199	NPC473376
Remote Similarity	0.619	NPC228835
Remote Similarity	0.6186	NPC302159
Remote Similarity	0.6186	NPC89987
Remote Similarity	0.6168	NPC473763
Remote Similarity	0.6168	NPC210123
Remote Similarity	0.6168	NPC117244
Remote Similarity	0.6165	NPC97106
Remote Similarity	0.6164	NPC470497
Remote Similarity	0.6163	NPC478030
Remote Similarity	0.6162	NPC209362
Remote Similarity	0.6158	NPC41717
Remote Similarity	0.6154	NPC476252
Remote Similarity	0.615	NPC110602
Remote Similarity	0.615	NPC31385
Remote Similarity	0.615	NPC75726
Remote Similarity	0.6147	NPC239954
Remote Similarity	0.6147	NPC248782
Remote Similarity	0.6147	NPC470499
Remote Similarity	0.6146	NPC54214
Remote Similarity	0.6136	NPC98864
Remote Similarity	0.6132	NPC94752
Remote Similarity	0.6128	NPC297862
Remote Similarity	0.6126	NPC314056
Remote Similarity	0.6124	NPC24864
Remote Similarity	0.6119	NPC473706
Remote Similarity	0.6119	NPC293917
Remote Similarity	0.6114	NPC165495
Remote Similarity	0.6111	NPC476414
Remote Similarity	0.6106	NPC83774
Remote Similarity	0.6098	NPC477630
Remote Similarity	0.6098	NPC477635
Remote Similarity	0.6092	NPC63279
Remote Similarity	0.6087	NPC469529
Remote Similarity	0.6085	NPC478011
Remote Similarity	0.6085	NPC478012
Remote Similarity	0.6083	NPC46811
Remote Similarity	0.608	NPC75135
Remote Similarity	0.608	NPC263455
Remote Similarity	0.6077	NPC12649
Remote Similarity	0.6075	NPC61435
Remote Similarity	0.6073	NPC476143
Remote Similarity	0.6073	NPC168911
Remote Similarity	0.6068	NPC273532
Remote Similarity	0.6067	NPC297642
Remote Similarity	0.6066	NPC270834
Remote Similarity	0.6065	NPC476413
Remote Similarity	0.6062	NPC314176
Remote Similarity	0.6061	NPC313804
Remote Similarity	0.6061	NPC315804
Remote Similarity	0.6059	NPC478182
Remote Similarity	0.6059	NPC476418
Remote Similarity	0.6056	NPC112489
Remote Similarity	0.6056	NPC476527
Remote Similarity	0.6055	NPC478013
Remote Similarity	0.6053	NPC54744
Remote Similarity	0.6052	NPC253987
Remote Similarity	0.6052	NPC155444
Remote Similarity	0.6051	NPC467188
Remote Similarity	0.605	NPC169586
Remote Similarity	0.605	NPC477516
Remote Similarity	0.6048	NPC61011
Remote Similarity	0.6048	NPC16659
Remote Similarity	0.6048	NPC73994
Remote Similarity	0.6038	NPC46895
Remote Similarity	0.6029	NPC473380
Remote Similarity	0.6029	NPC240088
Remote Similarity	0.6029	NPC248454
Remote Similarity	0.6028	NPC17059
Remote Similarity	0.602	NPC213914
Remote Similarity	0.6011	NPC471322
Remote Similarity	0.6009	NPC20593
Remote Similarity	0.6009	NPC471194
Remote Similarity	0.6009	NPC153980
Remote Similarity	0.6009	NPC311282
Remote Similarity	0.6009	NPC6865
Remote Similarity	0.6009	NPC471193
Remote Similarity	0.6	NPC213629
Remote Similarity	0.6	NPC49217
Remote Similarity	0.6	NPC33229
Remote Similarity	0.6	NPC265710
Remote Similarity	0.6	NPC182814
Remote Similarity	0.599	NPC105811
Remote Similarity	0.5982	NPC469563
Remote Similarity	0.5981	NPC46022
Remote Similarity	0.598	NPC162268
Remote Similarity	0.598	NPC478184
Remote Similarity	0.5974	NPC79386
Remote Similarity	0.5973	NPC103361
Remote Similarity	0.5972	NPC122427
Remote Similarity	0.5972	NPC317010
Remote Similarity	0.5972	NPC329961
Remote Similarity	0.5971	NPC315388
Remote Similarity	0.5965	NPC72956
Remote Similarity	0.5963	NPC198673
Remote Similarity	0.5962	NPC207851
Remote Similarity	0.5958	NPC323752
Remote Similarity	0.5952	NPC28848
Remote Similarity	0.5952	NPC14325
Remote Similarity	0.5951	NPC474383
Remote Similarity	0.5949	NPC244536
Remote Similarity	0.5945	NPC127647
Remote Similarity	0.5942	NPC32534
Remote Similarity	0.5941	NPC138018
Remote Similarity	0.5941	NPC299594
Remote Similarity	0.5938	NPC138562
Remote Similarity	0.5938	NPC65408
Remote Similarity	0.5938	NPC472288
Remote Similarity	0.5938	NPC114310
Remote Similarity	0.5936	NPC135950
Remote Similarity	0.5931	NPC471192
Remote Similarity	0.5931	NPC470732
Remote Similarity	0.5931	NPC470731
Remote Similarity	0.5924	NPC56109
Remote Similarity	0.5924	NPC191382
Remote Similarity	0.5921	NPC220594
Remote Similarity	0.5921	NPC469562
Remote Similarity	0.592	NPC153400
Remote Similarity	0.5919	NPC300183
Remote Similarity	0.5918	NPC159630
Remote Similarity	0.5918	NPC230085
Remote Similarity	0.5917	NPC165538
Remote Similarity	0.5915	NPC327095
Remote Similarity	0.5915	NPC312942
Remote Similarity	0.5915	NPC163055
Remote Similarity	0.5911	NPC88115
Remote Similarity	0.5911	NPC293487
Remote Similarity	0.5911	NPC473239
Remote Similarity	0.5909	NPC477974
Remote Similarity	0.5907	NPC469359
Remote Similarity	0.5907	NPC319232
Remote Similarity	0.5907	NPC24370
Remote Similarity	0.5903	NPC476524
Remote Similarity	0.5901	NPC123395
Remote Similarity	0.5895	NPC320968
Remote Similarity	0.5893	NPC57398
Remote Similarity	0.5893	NPC106757
Remote Similarity	0.589	NPC40455
Remote Similarity	0.5888	NPC167400
Remote Similarity	0.5882	NPC476491
Remote Similarity	0.5882	NPC186351
Remote Similarity	0.5882	NPC469736
Remote Similarity	0.588	NPC313587
Remote Similarity	0.588	NPC469717
Remote Similarity	0.588	NPC315893
Remote Similarity	0.588	NPC316110
Remote Similarity	0.588	NPC281049
Remote Similarity	0.5877	NPC478158
Remote Similarity	0.5871	NPC281094
Remote Similarity	0.5871	NPC251391
Remote Similarity	0.5871	NPC200214
Remote Similarity	0.5869	NPC472861
Remote Similarity	0.5869	NPC184932
Remote Similarity	0.5865	NPC65080
Remote Similarity	0.5862	NPC212742
Remote Similarity	0.586	NPC318020
Remote Similarity	0.5859	NPC323927
Remote Similarity	0.5856	NPC171317
Remote Similarity	0.5856	NPC473640
Remote Similarity	0.5854	NPC225018
Remote Similarity	0.5853	NPC255909
Remote Similarity	0.5851	NPC165743
Remote Similarity	0.5848	NPC475506
Remote Similarity	0.5848	NPC471944
Remote Similarity	0.5845	NPC478183
Remote Similarity	0.5841	NPC472259
Remote Similarity	0.5837	NPC477416
Remote Similarity	0.5837	NPC470498
Remote Similarity	0.5837	NPC302647
Remote Similarity	0.5833	NPC314882

Drug Structure

NPD4961 OpenBabel08211706322D 41 43 0 0 1 0 0 0 0 0999 V2000 12.2329 -4.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5258 -5.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 -6.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 -6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0763 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5258 -3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -8.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2670 -4.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2605 -9.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 -7.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0422 -5.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6280 -3.9824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4033 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8187 -2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -2.9471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3010 -4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -7.9783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -3.0229 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.2482 -9.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 -7.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 27 2 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 26 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 1 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 25 2 3 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 17 30 2 0 0 0 0 18 28 1 0 0 0 0 18 36 1 1 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 35 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 35 1 0 0 0 0 32 41 1 0 0 0 0 M CHG 4 27 1 29 -1 34 -1 38 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	545.09
ALogP	-3.1144
MLogP	2.23
XLogP	1.613
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	245.11
RO5 Violation	0