NPASS drugs

Drug Information

Drug ID:	NPD3508
Drug Name:	Hetacillin Potassium
Molecular Formula:	C19H23N3O4S.K
Canonical SMILES:	[O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1.[K+]
Standard InCHI:	InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1
Standard InCHIKey:	QRSPJBLLJXVPDD-XFAPPKAWSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3508

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	149
0.1-0.2	1441
0.2-0.3	9896
0.3-0.4	14695
0.4-0.5	3710
0.5-0.6	853
0.6-0.7	143
0.7-0.8	2
0.8-0.85	1
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	0.8082	NPC468984
Intermediate Similarity	0.7308	NPC13470
Intermediate Similarity	0.7059	NPC89489
Remote Similarity	0.6781	NPC302169
Remote Similarity	0.673	NPC322878
Remote Similarity	0.6711	NPC300315
Remote Similarity	0.6667	NPC469903
Remote Similarity	0.6667	NPC315388
Remote Similarity	0.6667	NPC476198
Remote Similarity	0.6647	NPC285622
Remote Similarity	0.6647	NPC222029
Remote Similarity	0.6625	NPC315266
Remote Similarity	0.6624	NPC132636
Remote Similarity	0.6607	NPC276085
Remote Similarity	0.6564	NPC283783
Remote Similarity	0.6554	NPC200964
Remote Similarity	0.6547	NPC67043
Remote Similarity	0.6547	NPC473418
Remote Similarity	0.6543	NPC311658
Remote Similarity	0.6522	NPC471680
Remote Similarity	0.651	NPC71684
Remote Similarity	0.6509	NPC469902
Remote Similarity	0.6509	NPC469901
Remote Similarity	0.6503	NPC105717
Remote Similarity	0.65	NPC77905
Remote Similarity	0.6494	NPC200589
Remote Similarity	0.6488	NPC324850
Remote Similarity	0.6471	NPC322598
Remote Similarity	0.6471	NPC68650
Remote Similarity	0.6433	NPC141050
Remote Similarity	0.6418	NPC71140
Remote Similarity	0.6415	NPC92784
Remote Similarity	0.6415	NPC98424
Remote Similarity	0.6415	NPC178662
Remote Similarity	0.6415	NPC476133
Remote Similarity	0.6415	NPC470884
Remote Similarity	0.6407	NPC473002
Remote Similarity	0.6405	NPC322433
Remote Similarity	0.6395	NPC315276
Remote Similarity	0.6395	NPC14672
Remote Similarity	0.6395	NPC285926
Remote Similarity	0.6382	NPC222466
Remote Similarity	0.638	NPC262077
Remote Similarity	0.6369	NPC153554
Remote Similarity	0.6364	NPC242269
Remote Similarity	0.6358	NPC52748
Remote Similarity	0.6358	NPC476978
Remote Similarity	0.6347	NPC286551
Remote Similarity	0.6347	NPC66936
Remote Similarity	0.6346	NPC130309
Remote Similarity	0.634	NPC101719
Remote Similarity	0.6335	NPC269398
Remote Similarity	0.6335	NPC263493
Remote Similarity	0.6329	NPC162417
Remote Similarity	0.6329	NPC316104
Remote Similarity	0.6328	NPC317725
Remote Similarity	0.6328	NPC318930
Remote Similarity	0.6328	NPC326407
Remote Similarity	0.6328	NPC317362
Remote Similarity	0.6323	NPC473322
Remote Similarity	0.6303	NPC240848
Remote Similarity	0.6287	NPC473329
Remote Similarity	0.6286	NPC469904
Remote Similarity	0.6276	NPC475013
Remote Similarity	0.627	NPC128582
Remote Similarity	0.6258	NPC315283
Remote Similarity	0.6258	NPC314388
Remote Similarity	0.6256	NPC470491
Remote Similarity	0.6222	NPC473661
Remote Similarity	0.6221	NPC473003
Remote Similarity	0.622	NPC316008
Remote Similarity	0.622	NPC313867
Remote Similarity	0.622	NPC209509
Remote Similarity	0.6209	NPC6975
Remote Similarity	0.6205	NPC471820
Remote Similarity	0.6205	NPC471821
Remote Similarity	0.6196	NPC161069
Remote Similarity	0.6194	NPC477937
Remote Similarity	0.6194	NPC136453
Remote Similarity	0.619	NPC476048
Remote Similarity	0.6182	NPC314358
Remote Similarity	0.6174	NPC239357
Remote Similarity	0.6169	NPC22746
Remote Similarity	0.6168	NPC2501
Remote Similarity	0.6167	NPC473001
Remote Similarity	0.6167	NPC14849
Remote Similarity	0.6154	NPC105114
Remote Similarity	0.6154	NPC239990
Remote Similarity	0.6154	NPC152850
Remote Similarity	0.6154	NPC89923
Remote Similarity	0.6154	NPC71933
Remote Similarity	0.6149	NPC471264
Remote Similarity	0.6149	NPC471123
Remote Similarity	0.6149	NPC471265
Remote Similarity	0.6139	NPC255447
Remote Similarity	0.6139	NPC126458
Remote Similarity	0.6133	NPC470545
Remote Similarity	0.6127	NPC469974
Remote Similarity	0.6122	NPC474584
Remote Similarity	0.6121	NPC5620
Remote Similarity	0.6115	NPC111428
Remote Similarity	0.6111	NPC469900
Remote Similarity	0.6111	NPC55529
Remote Similarity	0.6104	NPC175726
Remote Similarity	0.6104	NPC474082
Remote Similarity	0.6102	NPC473000
Remote Similarity	0.6098	NPC471164
Remote Similarity	0.6093	NPC470546
Remote Similarity	0.6093	NPC220698
Remote Similarity	0.6091	NPC285192
Remote Similarity	0.6087	NPC314835
Remote Similarity	0.6081	NPC276949
Remote Similarity	0.6081	NPC35850
Remote Similarity	0.6078	NPC202521
Remote Similarity	0.6074	NPC469560
Remote Similarity	0.6069	NPC469898
Remote Similarity	0.6067	NPC470544
Remote Similarity	0.6062	NPC287401
Remote Similarity	0.6059	NPC122590
Remote Similarity	0.6056	NPC328611
Remote Similarity	0.6054	NPC307396
Remote Similarity	0.6054	NPC329011
Remote Similarity	0.6048	NPC313850
Remote Similarity	0.6048	NPC138775
Remote Similarity	0.6044	NPC131450
Remote Similarity	0.6044	NPC147298
Remote Similarity	0.6044	NPC182057
Remote Similarity	0.6043	NPC10781
Remote Similarity	0.6043	NPC122493
Remote Similarity	0.6043	NPC293628
Remote Similarity	0.604	NPC33742
Remote Similarity	0.6038	NPC157311
Remote Similarity	0.6025	NPC248283
Remote Similarity	0.6023	NPC328270
Remote Similarity	0.6023	NPC189116
Remote Similarity	0.6013	NPC27833
Remote Similarity	0.6013	NPC476990
Remote Similarity	0.6011	NPC129486
Remote Similarity	0.6	NPC309531
Remote Similarity	0.6	NPC472102
Remote Similarity	0.6	NPC470301
Remote Similarity	0.6	NPC8761
Remote Similarity	0.6	NPC197470
Remote Similarity	0.6	NPC101139
Remote Similarity	0.6	NPC139326
Remote Similarity	0.6	NPC44805
Remote Similarity	0.5989	NPC329731
Remote Similarity	0.5988	NPC314114
Remote Similarity	0.5988	NPC470822
Remote Similarity	0.5988	NPC473580
Remote Similarity	0.5986	NPC319579
Remote Similarity	0.5979	NPC276430
Remote Similarity	0.5977	NPC1390
Remote Similarity	0.5977	NPC62104
Remote Similarity	0.5976	NPC129666
Remote Similarity	0.5969	NPC477179
Remote Similarity	0.5969	NPC477638
Remote Similarity	0.5969	NPC477632
Remote Similarity	0.5952	NPC83790
Remote Similarity	0.5952	NPC128237
Remote Similarity	0.5952	NPC145113
Remote Similarity	0.5952	NPC329761
Remote Similarity	0.5952	NPC225648
Remote Similarity	0.5944	NPC164859
Remote Similarity	0.5944	NPC355
Remote Similarity	0.5943	NPC469243
Remote Similarity	0.5941	NPC109787
Remote Similarity	0.5941	NPC7817
Remote Similarity	0.5941	NPC475168
Remote Similarity	0.5939	NPC477178
Remote Similarity	0.5939	NPC477180
Remote Similarity	0.5939	NPC477181
Remote Similarity	0.5939	NPC254850
Remote Similarity	0.5938	NPC477639
Remote Similarity	0.5935	NPC252878
Remote Similarity	0.5932	NPC210377
Remote Similarity	0.5932	NPC5719
Remote Similarity	0.5932	NPC217804
Remote Similarity	0.5932	NPC22883
Remote Similarity	0.5931	NPC474804
Remote Similarity	0.5931	NPC327481
Remote Similarity	0.5931	NPC474973
Remote Similarity	0.5931	NPC130898
Remote Similarity	0.5929	NPC324569
Remote Similarity	0.5928	NPC106118
Remote Similarity	0.5926	NPC474473
Remote Similarity	0.5926	NPC477636
Remote Similarity	0.592	NPC197743
Remote Similarity	0.592	NPC297145
Remote Similarity	0.5917	NPC189908
Remote Similarity	0.5915	NPC287358
Remote Similarity	0.5912	NPC475532
Remote Similarity	0.5912	NPC209389
Remote Similarity	0.5909	NPC477174
Remote Similarity	0.5909	NPC477173
Remote Similarity	0.5909	NPC225400
Remote Similarity	0.5909	NPC470490
Remote Similarity	0.5906	NPC300443
Remote Similarity	0.5904	NPC197682
Remote Similarity	0.5904	NPC4910

Drug Structure

NPD3508 OpenBabel08211703112D 29 31 0 0 1 0 0 0 0 0999 V2000 9.0167 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -5.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -6.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -4.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -4.9449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6119 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5629 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9171 -4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8719 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 -5.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -5.6520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -4.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -3.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5629 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -1.5992 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 4.0137 -6.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 6 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 21 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 27 1 6 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 26 -1 28 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	388.13
ALogP	-1.6394
MLogP	2.67
XLogP	2.725
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	118.08
RO5 Violation	0