NPASS drugs

Drug Information

Drug ID:	NPD4567
Drug Name:	Mezlocillin
Molecular Formula:	C21H25N5O8S2
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N=C(N1CCN(C1=O)S(=O)(=O)C)O)O
Standard InCHI:	InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
Standard InCHIKey:	YPBATNHYBCGSSN-VWPFQQQWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4567

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	133
0.1-0.2	1230
0.2-0.3	9390
0.3-0.4	14576
0.4-0.5	4544
0.5-0.6	780
0.6-0.7	223
0.7-0.8	13
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8591	NPC468984
Intermediate Similarity	0.7799	NPC13470
Intermediate Similarity	0.7658	NPC322878
Intermediate Similarity	0.7566	NPC300315
Intermediate Similarity	0.7452	NPC89489
Intermediate Similarity	0.7126	NPC286551
Intermediate Similarity	0.7126	NPC315388
Intermediate Similarity	0.707	NPC130309
Intermediate Similarity	0.7062	NPC317725
Intermediate Similarity	0.7062	NPC326407
Intermediate Similarity	0.7062	NPC317362
Intermediate Similarity	0.7062	NPC318930
Intermediate Similarity	0.703	NPC311658
Intermediate Similarity	0.7019	NPC132636
Remote Similarity	0.6988	NPC105717
Remote Similarity	0.6959	NPC324850
Remote Similarity	0.6951	NPC315283
Remote Similarity	0.6951	NPC314388
Remote Similarity	0.6909	NPC316008
Remote Similarity	0.6909	NPC313867
Remote Similarity	0.6909	NPC471680
Remote Similarity	0.6906	NPC153554
Remote Similarity	0.6875	NPC287401
Remote Similarity	0.6867	NPC314358
Remote Similarity	0.6848	NPC476978
Remote Similarity	0.6839	NPC6975
Remote Similarity	0.6821	NPC470544
Remote Similarity	0.6818	NPC202521
Remote Similarity	0.6807	NPC315266
Remote Similarity	0.6776	NPC470545
Remote Similarity	0.6753	NPC476990
Remote Similarity	0.6753	NPC200964
Remote Similarity	0.6748	NPC471265
Remote Similarity	0.6748	NPC471264
Remote Similarity	0.6746	NPC283783
Remote Similarity	0.6732	NPC470546
Remote Similarity	0.673	NPC473322
Remote Similarity	0.6727	NPC269398
Remote Similarity	0.6727	NPC263493
Remote Similarity	0.6726	NPC128237
Remote Similarity	0.6726	NPC83790
Remote Similarity	0.6687	NPC200589
Remote Similarity	0.6667	NPC252878
Remote Similarity	0.6649	NPC477638
Remote Similarity	0.6649	NPC477632
Remote Similarity	0.6647	NPC469903
Remote Similarity	0.6646	NPC127741
Remote Similarity	0.6646	NPC255447
Remote Similarity	0.6627	NPC329761
Remote Similarity	0.6627	NPC225648
Remote Similarity	0.6624	NPC46427
Remote Similarity	0.6614	NPC477636
Remote Similarity	0.6607	NPC5620
Remote Similarity	0.6607	NPC209509
Remote Similarity	0.6606	NPC470884
Remote Similarity	0.6606	NPC178662
Remote Similarity	0.6606	NPC476133
Remote Similarity	0.6606	NPC92784
Remote Similarity	0.6606	NPC98424
Remote Similarity	0.6601	NPC239357
Remote Similarity	0.6588	NPC240848
Remote Similarity	0.6587	NPC161069
Remote Similarity	0.6582	NPC22746
Remote Similarity	0.657	NPC300443
Remote Similarity	0.6568	NPC262077
Remote Similarity	0.6566	NPC476259
Remote Similarity	0.6562	NPC319766
Remote Similarity	0.6558	NPC254088
Remote Similarity	0.6556	NPC129486
Remote Similarity	0.6552	NPC473580
Remote Similarity	0.6545	NPC68865
Remote Similarity	0.6545	NPC477631
Remote Similarity	0.6541	NPC101719
Remote Similarity	0.6536	NPC15068
Remote Similarity	0.6532	NPC261934
Remote Similarity	0.6532	NPC5194
Remote Similarity	0.6532	NPC262166
Remote Similarity	0.6529	NPC145113
Remote Similarity	0.6527	NPC168113
Remote Similarity	0.6524	NPC141050
Remote Similarity	0.65	NPC63040
Remote Similarity	0.65	NPC477937
Remote Similarity	0.6497	NPC469902
Remote Similarity	0.6497	NPC469243
Remote Similarity	0.6497	NPC71684
Remote Similarity	0.6494	NPC315276
Remote Similarity	0.6494	NPC14672
Remote Similarity	0.6494	NPC285926
Remote Similarity	0.6488	NPC197682
Remote Similarity	0.6488	NPC139326
Remote Similarity	0.6488	NPC77905
Remote Similarity	0.6488	NPC176226
Remote Similarity	0.648	NPC217804
Remote Similarity	0.648	NPC22883
Remote Similarity	0.648	NPC5719
Remote Similarity	0.648	NPC210377
Remote Similarity	0.648	NPC472923
Remote Similarity	0.6478	NPC222466
Remote Similarity	0.6477	NPC326349
Remote Similarity	0.6477	NPC323336
Remote Similarity	0.6467	NPC239762
Remote Similarity	0.6467	NPC163392
Remote Similarity	0.6462	NPC477527
Remote Similarity	0.6453	NPC2501
Remote Similarity	0.6453	NPC129666
Remote Similarity	0.645	NPC52748
Remote Similarity	0.6448	NPC475532
Remote Similarity	0.6443	NPC477639
Remote Similarity	0.6441	NPC1390
Remote Similarity	0.6441	NPC62104
Remote Similarity	0.6437	NPC202198
Remote Similarity	0.6437	NPC56685
Remote Similarity	0.6433	NPC138775
Remote Similarity	0.6429	NPC198254
Remote Similarity	0.6429	NPC469427
Remote Similarity	0.6429	NPC469426
Remote Similarity	0.6429	NPC274198
Remote Similarity	0.6424	NPC248283
Remote Similarity	0.6421	NPC4910
Remote Similarity	0.6421	NPC329731
Remote Similarity	0.6413	NPC165285
Remote Similarity	0.6405	NPC276949
Remote Similarity	0.6405	NPC476048
Remote Similarity	0.6405	NPC35850
Remote Similarity	0.6404	NPC475544
Remote Similarity	0.6402	NPC325479
Remote Similarity	0.6392	NPC184933
Remote Similarity	0.6392	NPC59827
Remote Similarity	0.6389	NPC223207
Remote Similarity	0.6386	NPC314835
Remote Similarity	0.6379	NPC162104
Remote Similarity	0.6369	NPC68650
Remote Similarity	0.6364	NPC33742
Remote Similarity	0.6359	NPC329295
Remote Similarity	0.6354	NPC304074
Remote Similarity	0.6354	NPC290755
Remote Similarity	0.6354	NPC471771
Remote Similarity	0.6348	NPC24617
Remote Similarity	0.6343	NPC122590
Remote Similarity	0.6339	NPC276506
Remote Similarity	0.6329	NPC302169
Remote Similarity	0.6324	NPC17698
Remote Similarity	0.6322	NPC475168
Remote Similarity	0.6322	NPC7817
Remote Similarity	0.6319	NPC111428
Remote Similarity	0.6313	NPC114806
Remote Similarity	0.6313	NPC469901
Remote Similarity	0.6303	NPC194857
Remote Similarity	0.6303	NPC246079
Remote Similarity	0.6303	NPC32858
Remote Similarity	0.6301	NPC471821
Remote Similarity	0.6301	NPC471820
Remote Similarity	0.629	NPC196243
Remote Similarity	0.6286	NPC233702
Remote Similarity	0.6284	NPC473000
Remote Similarity	0.6284	NPC469904
Remote Similarity	0.6279	NPC314114
Remote Similarity	0.6275	NPC475013
Remote Similarity	0.6269	NPC122427
Remote Similarity	0.6269	NPC329961
Remote Similarity	0.6257	NPC469898
Remote Similarity	0.6256	NPC478005
Remote Similarity	0.6243	NPC16188
Remote Similarity	0.6243	NPC135121
Remote Similarity	0.6242	NPC469974
Remote Similarity	0.6237	NPC477526
Remote Similarity	0.6235	NPC476989
Remote Similarity	0.623	NPC96016
Remote Similarity	0.6222	NPC473003
Remote Similarity	0.6221	NPC201244
Remote Similarity	0.6221	NPC477217
Remote Similarity	0.622	NPC469666
Remote Similarity	0.6215	NPC470902
Remote Similarity	0.6215	NPC473002
Remote Similarity	0.6211	NPC175726
Remote Similarity	0.6211	NPC474082
Remote Similarity	0.6201	NPC197743
Remote Similarity	0.6201	NPC297145
Remote Similarity	0.619	NPC472999
Remote Similarity	0.6188	NPC241794
Remote Similarity	0.6185	NPC81026
Remote Similarity	0.6176	NPC307357
Remote Similarity	0.6176	NPC46098
Remote Similarity	0.6176	NPC268841
Remote Similarity	0.6175	NPC61004
Remote Similarity	0.6171	NPC254798
Remote Similarity	0.617	NPC473001
Remote Similarity	0.6161	NPC478007
Remote Similarity	0.6159	NPC130898
Remote Similarity	0.6159	NPC474973
Remote Similarity	0.6159	NPC474804
Remote Similarity	0.6141	NPC302597
Remote Similarity	0.6141	NPC141957
Remote Similarity	0.6139	NPC295548
Remote Similarity	0.6136	NPC473491
Remote Similarity	0.6129	NPC474584
Remote Similarity	0.6127	NPC266741
Remote Similarity	0.6122	NPC165538
Remote Similarity	0.612	NPC189116
Remote Similarity	0.612	NPC63931

Drug Structure

NPD4567 OpenBabel08211705262D 39 42 0 0 1 0 0 0 0 0999 V2000 4.0832 4.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 3.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 4.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 5.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 4.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 5.0704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7202 5.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4425 3.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 5.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 5.1230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5989 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 4.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 6.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 4.1354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 6.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 3.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 2.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 2.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 3.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 5.2795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 6.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 2.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 6 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 1 0 0 0 14 18 1 6 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 2 3 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 28 2 0 0 0 0 17 26 1 0 0 0 0 17 35 1 1 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 19 23 2 3 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 32 2 0 0 0 0 21 35 1 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001180
DrugBank	DB00948
ChEMBL	CHEMBL1731
IUPHAR/BPS
PharmaGKB	PA164750540
KEGG Drug	D05021
PubChem CID	656511
ChEBI	6919
CAS Number	51481-65-3

Drug Properties

Molecular Weight	539.11
ALogP	-0.6012
MLogP	2.12
XLogP	1.324
HDA	13
HBD	3
Rotatable Bonds	13
TPSA	214.16
RO5 Violation	1