NPASS drugs

Drug Information

Drug ID:	NPD3878
Drug Name:	Moxalactam Disodium
Molecular Formula:	C20H20N6O9S.2Na
Canonical SMILES:	CO[C@@]1(N=C(C(c2ccc(cc2)[O-])C(=O)O)[O-])C(=O)N2[C@@H]1OCC(=C2C(=O)O)CSc1nnnn1C.[Na+].[Na+]
Standard InCHI:	InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1
Standard InCHIKey:	GRIXGZQULWMCLU-HUTAOCTPSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3878

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	198
0.1-0.2	1158
0.2-0.3	4311
0.3-0.4	8674
0.4-0.5	12467
0.5-0.6	3862
0.6-0.7	219
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	0.7097	NPC478005
Remote Similarity	0.6909	NPC475350
Remote Similarity	0.6909	NPC14877
Remote Similarity	0.6909	NPC145178
Remote Similarity	0.6892	NPC251036
Remote Similarity	0.6878	NPC475421
Remote Similarity	0.6866	NPC315388
Remote Similarity	0.6832	NPC196091
Remote Similarity	0.6828	NPC478007
Remote Similarity	0.6814	NPC26108
Remote Similarity	0.681	NPC329731
Remote Similarity	0.681	NPC4910
Remote Similarity	0.6792	NPC477526
Remote Similarity	0.6779	NPC470112
Remote Similarity	0.6779	NPC167763
Remote Similarity	0.6779	NPC470903
Remote Similarity	0.6776	NPC184933
Remote Similarity	0.6776	NPC59827
Remote Similarity	0.6773	NPC246303
Remote Similarity	0.6769	NPC478008
Remote Similarity	0.6714	NPC299806
Remote Similarity	0.6683	NPC153554
Remote Similarity	0.6682	NPC477527
Remote Similarity	0.665	NPC473502
Remote Similarity	0.6606	NPC477552
Remote Similarity	0.6606	NPC477550
Remote Similarity	0.6602	NPC248670
Remote Similarity	0.6602	NPC137627
Remote Similarity	0.657	NPC317362
Remote Similarity	0.657	NPC318930
Remote Similarity	0.657	NPC476227
Remote Similarity	0.6567	NPC475544
Remote Similarity	0.6564	NPC105717
Remote Similarity	0.6557	NPC315542
Remote Similarity	0.6552	NPC472923
Remote Similarity	0.6552	NPC63931
Remote Similarity	0.6545	NPC477551
Remote Similarity	0.6509	NPC471048
Remote Similarity	0.6509	NPC471050
Remote Similarity	0.6509	NPC471049
Remote Similarity	0.6505	NPC475204
Remote Similarity	0.6505	NPC471568
Remote Similarity	0.6505	NPC473693
Remote Similarity	0.6505	NPC475123
Remote Similarity	0.6495	NPC94862
Remote Similarity	0.649	NPC279871
Remote Similarity	0.649	NPC317725
Remote Similarity	0.649	NPC326407
Remote Similarity	0.649	NPC158277
Remote Similarity	0.649	NPC471165
Remote Similarity	0.6485	NPC469243
Remote Similarity	0.6473	NPC89831
Remote Similarity	0.6471	NPC475196
Remote Similarity	0.6465	NPC162104
Remote Similarity	0.645	NPC473580
Remote Similarity	0.6439	NPC471771
Remote Similarity	0.6439	NPC290755
Remote Similarity	0.6439	NPC304074
Remote Similarity	0.6435	NPC240130
Remote Similarity	0.6435	NPC61332
Remote Similarity	0.6432	NPC286551
Remote Similarity	0.6432	NPC294951
Remote Similarity	0.6429	NPC145113
Remote Similarity	0.6425	NPC40234
Remote Similarity	0.6425	NPC276506
Remote Similarity	0.6422	NPC328763
Remote Similarity	0.6414	NPC473491
Remote Similarity	0.6411	NPC473354
Remote Similarity	0.6398	NPC194671
Remote Similarity	0.6398	NPC269750
Remote Similarity	0.6393	NPC477632
Remote Similarity	0.6393	NPC477638
Remote Similarity	0.639	NPC223207
Remote Similarity	0.6382	NPC233702
Remote Similarity	0.638	NPC323662
Remote Similarity	0.6377	NPC280022
Remote Similarity	0.6377	NPC186617
Remote Similarity	0.6364	NPC306804
Remote Similarity	0.6364	NPC13470
Remote Similarity	0.6359	NPC473305
Remote Similarity	0.6359	NPC163961
Remote Similarity	0.6359	NPC254700
Remote Similarity	0.6347	NPC302715
Remote Similarity	0.6346	NPC198254
Remote Similarity	0.6346	NPC274198
Remote Similarity	0.6345	NPC16188
Remote Similarity	0.6338	NPC476321
Remote Similarity	0.6333	NPC159767
Remote Similarity	0.6333	NPC155506
Remote Similarity	0.6329	NPC294516
Remote Similarity	0.6329	NPC209463
Remote Similarity	0.6329	NPC107938
Remote Similarity	0.6323	NPC476661
Remote Similarity	0.6318	NPC39431
Remote Similarity	0.6308	NPC471526
Remote Similarity	0.6303	NPC196243
Remote Similarity	0.6303	NPC50016
Remote Similarity	0.6301	NPC165538
Remote Similarity	0.6295	NPC476662
Remote Similarity	0.6294	NPC81026
Remote Similarity	0.629	NPC477639
Remote Similarity	0.6286	NPC273755
Remote Similarity	0.6284	NPC477636
Remote Similarity	0.6284	NPC122427
Remote Similarity	0.6269	NPC202198
Remote Similarity	0.6269	NPC262166
Remote Similarity	0.6263	NPC329761
Remote Similarity	0.6263	NPC135121
Remote Similarity	0.6263	NPC225648
Remote Similarity	0.6262	NPC473404
Remote Similarity	0.6256	NPC263493
Remote Similarity	0.6256	NPC269398
Remote Similarity	0.6256	NPC473378
Remote Similarity	0.6256	NPC473407
Remote Similarity	0.6244	NPC266741
Remote Similarity	0.6244	NPC209509
Remote Similarity	0.6239	NPC102959
Remote Similarity	0.6239	NPC75498
Remote Similarity	0.6238	NPC328494
Remote Similarity	0.6238	NPC230611
Remote Similarity	0.6237	NPC313694
Remote Similarity	0.6237	NPC242159
Remote Similarity	0.6227	NPC477631
Remote Similarity	0.6225	NPC207675
Remote Similarity	0.6225	NPC212699
Remote Similarity	0.6221	NPC276120
Remote Similarity	0.6213	NPC475609
Remote Similarity	0.621	NPC60516
Remote Similarity	0.621	NPC329961
Remote Similarity	0.6209	NPC475532
Remote Similarity	0.6202	NPC61004
Remote Similarity	0.6195	NPC244336
Remote Similarity	0.6195	NPC319320
Remote Similarity	0.6195	NPC287757
Remote Similarity	0.619	NPC46009
Remote Similarity	0.6186	NPC477637
Remote Similarity	0.6179	NPC473402
Remote Similarity	0.6179	NPC136797
Remote Similarity	0.6179	NPC165285
Remote Similarity	0.6169	NPC324081
Remote Similarity	0.6168	NPC97526
Remote Similarity	0.6168	NPC119652
Remote Similarity	0.6168	NPC45037
Remote Similarity	0.6162	NPC5620
Remote Similarity	0.6162	NPC201244
Remote Similarity	0.6162	NPC477217
Remote Similarity	0.615	NPC9373
Remote Similarity	0.615	NPC189908
Remote Similarity	0.6147	NPC14390
Remote Similarity	0.6146	NPC323336
Remote Similarity	0.6146	NPC326349
Remote Similarity	0.6143	NPC329295
Remote Similarity	0.6143	NPC129486
Remote Similarity	0.6142	NPC251439
Remote Similarity	0.6139	NPC314056
Remote Similarity	0.6135	NPC241794
Remote Similarity	0.6127	NPC476268
Remote Similarity	0.6127	NPC244509
Remote Similarity	0.6126	NPC314083
Remote Similarity	0.6126	NPC65714
Remote Similarity	0.6121	NPC326333
Remote Similarity	0.6119	NPC283783
Remote Similarity	0.6119	NPC132771
Remote Similarity	0.6103	NPC17698
Remote Similarity	0.6103	NPC164608
Remote Similarity	0.61	NPC83790
Remote Similarity	0.61	NPC128237
Remote Similarity	0.6098	NPC478011
Remote Similarity	0.6095	NPC302597
Remote Similarity	0.6091	NPC476989
Remote Similarity	0.6075	NPC314176
Remote Similarity	0.6071	NPC470884
Remote Similarity	0.6071	NPC98424
Remote Similarity	0.6071	NPC476133
Remote Similarity	0.6071	NPC473371
Remote Similarity	0.6071	NPC178662
Remote Similarity	0.6071	NPC92784
Remote Similarity	0.607	NPC257511
Remote Similarity	0.6069	NPC478013
Remote Similarity	0.6068	NPC197743
Remote Similarity	0.6068	NPC297145
Remote Similarity	0.6068	NPC326027
Remote Similarity	0.6065	NPC475409
Remote Similarity	0.6065	NPC170302
Remote Similarity	0.6065	NPC475564
Remote Similarity	0.6065	NPC32064
Remote Similarity	0.6063	NPC209865
Remote Similarity	0.6063	NPC174122
Remote Similarity	0.6063	NPC64140
Remote Similarity	0.6061	NPC139326
Remote Similarity	0.6061	NPC161069
Remote Similarity	0.6061	NPC468984
Remote Similarity	0.6047	NPC473546
Remote Similarity	0.6044	NPC471592
Remote Similarity	0.6041	NPC268841
Remote Similarity	0.6041	NPC323752
Remote Similarity	0.6041	NPC307357
Remote Similarity	0.6041	NPC46098
Remote Similarity	0.604	NPC129666
Remote Similarity	0.6039	NPC314882

Drug Structure

NPD3878 OpenBabel08211704332D 40 41 0 0 1 0 0 0 0 0999 V2000 7.9997 -9.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -3.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -4.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 -6.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -2.1730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0403 -6.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -7.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -4.8120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6383 -7.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -4.8120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9154 -3.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5519 -7.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2210 -8.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 -9.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 -8.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -5.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1378 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5884 -3.3978 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8120 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -7.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -7.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -6.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -4.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 -7.3120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.3699 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.2210 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.7438 -1.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -8.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 34 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 21 2 3 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 33 2 0 0 0 0 18 20 1 1 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 1 0 0 0 20 34 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 M CHG 4 27 -1 28 -1 37 1 38 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	518.09
ALogP	-2.3116
MLogP	1.9
XLogP	-1.156
HDA	14
HBD	2
Rotatable Bonds	15
TPSA	240.75
RO5 Violation	1