NPASS drugs

Drug Information

Drug ID:	NPD3879
Drug Name:	Moxalactam
Molecular Formula:	C20H20N6O9S
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
Standard InCHI:	InChI=1S/C20H20N6O9S/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)/t12?,18-,20+/m1/s1
Standard InCHIKey:	JWCSIUVGFCSJCK-CAVRMKNVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3879

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	206
0.1-0.2	1176
0.2-0.3	4390
0.3-0.4	8616
0.4-0.5	11880
0.5-0.6	4406
0.6-0.7	215
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	0.7143	NPC478005
Remote Similarity	0.6955	NPC14877
Remote Similarity	0.6955	NPC475350
Remote Similarity	0.6955	NPC145178
Remote Similarity	0.6937	NPC251036
Remote Similarity	0.6915	NPC315388
Remote Similarity	0.6872	NPC478007
Remote Similarity	0.6863	NPC26108
Remote Similarity	0.6845	NPC475421
Remote Similarity	0.6818	NPC246303
Remote Similarity	0.6812	NPC478008
Remote Similarity	0.6798	NPC196091
Remote Similarity	0.6777	NPC329731
Remote Similarity	0.6777	NPC4910
Remote Similarity	0.6761	NPC477526
Remote Similarity	0.6746	NPC167763
Remote Similarity	0.6746	NPC470112
Remote Similarity	0.6746	NPC470903
Remote Similarity	0.6744	NPC59827
Remote Similarity	0.6744	NPC184933
Remote Similarity	0.6731	NPC153554
Remote Similarity	0.6682	NPC299806
Remote Similarity	0.6651	NPC477552
Remote Similarity	0.6651	NPC477550
Remote Similarity	0.6651	NPC477527
Remote Similarity	0.665	NPC137627
Remote Similarity	0.665	NPC248670
Remote Similarity	0.6618	NPC476227
Remote Similarity	0.6618	NPC473502
Remote Similarity	0.6617	NPC475544
Remote Similarity	0.6601	NPC63931
Remote Similarity	0.6591	NPC477551
Remote Similarity	0.6553	NPC475204
Remote Similarity	0.6553	NPC475123
Remote Similarity	0.6542	NPC94862
Remote Similarity	0.6538	NPC471165
Remote Similarity	0.6538	NPC318930
Remote Similarity	0.6538	NPC317362
Remote Similarity	0.6538	NPC279871
Remote Similarity	0.6538	NPC158277
Remote Similarity	0.6535	NPC469243
Remote Similarity	0.6531	NPC105717
Remote Similarity	0.6526	NPC315542
Remote Similarity	0.6522	NPC89831
Remote Similarity	0.652	NPC472923
Remote Similarity	0.65	NPC473580
Remote Similarity	0.6488	NPC471771
Remote Similarity	0.6488	NPC290755
Remote Similarity	0.6488	NPC304074
Remote Similarity	0.6481	NPC61332
Remote Similarity	0.6481	NPC240130
Remote Similarity	0.6479	NPC471048
Remote Similarity	0.6479	NPC294951
Remote Similarity	0.6479	NPC471050
Remote Similarity	0.6479	NPC471049
Remote Similarity	0.6473	NPC473693
Remote Similarity	0.6473	NPC471568
Remote Similarity	0.6473	NPC40234
Remote Similarity	0.6473	NPC276506
Remote Similarity	0.6468	NPC328763
Remote Similarity	0.6465	NPC473491
Remote Similarity	0.6459	NPC317725
Remote Similarity	0.6459	NPC473354
Remote Similarity	0.6459	NPC326407
Remote Similarity	0.6445	NPC194671
Remote Similarity	0.6445	NPC269750
Remote Similarity	0.6444	NPC475196
Remote Similarity	0.6439	NPC223207
Remote Similarity	0.6438	NPC477632
Remote Similarity	0.6438	NPC477638
Remote Similarity	0.6432	NPC233702
Remote Similarity	0.6432	NPC162104
Remote Similarity	0.6425	NPC280022
Remote Similarity	0.6425	NPC323662
Remote Similarity	0.6411	NPC306804
Remote Similarity	0.6406	NPC473305
Remote Similarity	0.6406	NPC163961
Remote Similarity	0.64	NPC286551
Remote Similarity	0.6396	NPC16188
Remote Similarity	0.6396	NPC145113
Remote Similarity	0.6394	NPC198254
Remote Similarity	0.6394	NPC274198
Remote Similarity	0.6393	NPC302715
Remote Similarity	0.6385	NPC476321
Remote Similarity	0.6381	NPC159767
Remote Similarity	0.6381	NPC155506
Remote Similarity	0.6377	NPC107938
Remote Similarity	0.6377	NPC209463
Remote Similarity	0.6377	NPC294516
Remote Similarity	0.6368	NPC39431
Remote Similarity	0.6355	NPC471526
Remote Similarity	0.6351	NPC196243
Remote Similarity	0.6351	NPC50016
Remote Similarity	0.6346	NPC186617
Remote Similarity	0.6345	NPC81026
Remote Similarity	0.6339	NPC476662
Remote Similarity	0.6335	NPC477639
Remote Similarity	0.6333	NPC273755
Remote Similarity	0.6332	NPC13470
Remote Similarity	0.633	NPC477636
Remote Similarity	0.6329	NPC254700
Remote Similarity	0.6318	NPC262166
Remote Similarity	0.6318	NPC202198
Remote Similarity	0.6308	NPC473404
Remote Similarity	0.6301	NPC473407
Remote Similarity	0.6301	NPC473378
Remote Similarity	0.6295	NPC476661
Remote Similarity	0.6294	NPC266741
Remote Similarity	0.6289	NPC242159
Remote Similarity	0.6289	NPC313694
Remote Similarity	0.6286	NPC230611
Remote Similarity	0.6286	NPC328494
Remote Similarity	0.6284	NPC102959
Remote Similarity	0.6283	NPC75498
Remote Similarity	0.6273	NPC165538
Remote Similarity	0.6273	NPC477631
Remote Similarity	0.6267	NPC276120
Remote Similarity	0.6256	NPC122427
Remote Similarity	0.6256	NPC475532
Remote Similarity	0.6256	NPC60516
Remote Similarity	0.6255	NPC475609
Remote Similarity	0.625	NPC61004
Remote Similarity	0.6244	NPC244336
Remote Similarity	0.6238	NPC46009
Remote Similarity	0.6233	NPC477637
Remote Similarity	0.6231	NPC135121
Remote Similarity	0.6231	NPC329761
Remote Similarity	0.6231	NPC225648
Remote Similarity	0.6226	NPC165285
Remote Similarity	0.6226	NPC473402
Remote Similarity	0.6226	NPC136797
Remote Similarity	0.6224	NPC263493
Remote Similarity	0.6224	NPC269398
Remote Similarity	0.6215	NPC45037
Remote Similarity	0.6215	NPC119652
Remote Similarity	0.6215	NPC97526
Remote Similarity	0.6212	NPC209509
Remote Similarity	0.6195	NPC212699
Remote Similarity	0.6195	NPC326349
Remote Similarity	0.6195	NPC323336
Remote Similarity	0.6195	NPC207675
Remote Similarity	0.6193	NPC251439
Remote Similarity	0.619	NPC129486
Remote Similarity	0.6188	NPC329295
Remote Similarity	0.6184	NPC241794
Remote Similarity	0.6182	NPC329961
Remote Similarity	0.6178	NPC314056
Remote Similarity	0.6176	NPC244509
Remote Similarity	0.6176	NPC476268
Remote Similarity	0.6171	NPC65714
Remote Similarity	0.6171	NPC314083
Remote Similarity	0.6165	NPC287757
Remote Similarity	0.6165	NPC319320
Remote Similarity	0.615	NPC128237
Remote Similarity	0.615	NPC83790
Remote Similarity	0.615	NPC17698
Remote Similarity	0.6143	NPC302597
Remote Similarity	0.6142	NPC476989
Remote Similarity	0.6139	NPC324081
Remote Similarity	0.6136	NPC478011
Remote Similarity	0.6131	NPC477217
Remote Similarity	0.6131	NPC5620
Remote Similarity	0.6131	NPC201244
Remote Similarity	0.6121	NPC14390
Remote Similarity	0.6119	NPC9373
Remote Similarity	0.6119	NPC189908
Remote Similarity	0.6116	NPC473371
Remote Similarity	0.6113	NPC314176
Remote Similarity	0.6111	NPC170302
Remote Similarity	0.6111	NPC475564
Remote Similarity	0.6111	NPC32064
Remote Similarity	0.6111	NPC475409
Remote Similarity	0.6109	NPC174122
Remote Similarity	0.6109	NPC64140
Remote Similarity	0.6109	NPC209865
Remote Similarity	0.6107	NPC478013
Remote Similarity	0.6094	NPC326333
Remote Similarity	0.6093	NPC473546
Remote Similarity	0.6089	NPC471592
Remote Similarity	0.6089	NPC283783
Remote Similarity	0.6089	NPC132771
Remote Similarity	0.6082	NPC323752
Remote Similarity	0.6078	NPC261934
Remote Similarity	0.6078	NPC5194
Remote Similarity	0.6078	NPC56685
Remote Similarity	0.6078	NPC314882
Remote Similarity	0.6075	NPC164608
Remote Similarity	0.6071	NPC109580
Remote Similarity	0.6071	NPC6570
Remote Similarity	0.6066	NPC328649
Remote Similarity	0.6066	NPC141957
Remote Similarity	0.6063	NPC234069
Remote Similarity	0.6043	NPC257511
Remote Similarity	0.6043	NPC74562
Remote Similarity	0.6043	NPC151781
Remote Similarity	0.6043	NPC326027
Remote Similarity	0.6043	NPC316181
Remote Similarity	0.6042	NPC478141
Remote Similarity	0.6041	NPC178662
Remote Similarity	0.6041	NPC470884

Drug Structure

NPD3879 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 3.8255 -4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 2.4495 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 3.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.8978 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 -2.7083 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 2.6390 0.0000 C 0 0 3 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 0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -2.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 3.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 4.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 3.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 4.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 3.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -4.0000 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 27 37 1 0 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001181
DrugBank	DB04570
ChEMBL	CHEMBL74632
IUPHAR/BPS
PharmaGKB	PA164743144
KEGG Drug	D08109
PubChem CID	47499
ChEBI	599928
CAS Number	64952-97-2

Drug Properties

Molecular Weight	520.10
ALogP	-1.3
MLogP	1.9
XLogP	-1.156
HDA	14
HBD	4
Rotatable Bonds	15
TPSA	235.09
RO5 Violation	1