NPASS drugs

Drug Information

Drug ID:	NPD5076
Drug Name:	Ertapenem Sodium
Molecular Formula:	C22H25N3O7S.Na
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=Nc1cccc(c1)C(=O)O)[O-])O.[Na+]
Standard InCHI:	InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
Standard InCHIKey:	ZXNAQFZBWUNWJM-HRXMHBOMSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5076

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	152
0.1-0.2	1171
0.2-0.3	5481
0.3-0.4	11013
0.4-0.5	10147
0.5-0.6	2385
0.6-0.7	537
0.7-0.8	4
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	0.7569	NPC189116
Intermediate Similarity	0.7386	NPC13470
Intermediate Similarity	0.7341	NPC468984
Intermediate Similarity	0.7166	NPC315388
Remote Similarity	0.6949	NPC43477
Remote Similarity	0.6866	NPC478141
Remote Similarity	0.6791	NPC211525
Remote Similarity	0.6791	NPC153694
Remote Similarity	0.6776	NPC237649
Remote Similarity	0.6776	NPC300596
Remote Similarity	0.6762	NPC472538
Remote Similarity	0.6758	NPC259678
Remote Similarity	0.6755	NPC469901
Remote Similarity	0.6754	NPC182131
Remote Similarity	0.6753	NPC317362
Remote Similarity	0.6753	NPC318930
Remote Similarity	0.6732	NPC316282
Remote Similarity	0.6719	NPC473000
Remote Similarity	0.6714	NPC225400
Remote Similarity	0.6703	NPC314223
Remote Similarity	0.6702	NPC52059
Remote Similarity	0.6702	NPC470069
Remote Similarity	0.6685	NPC471680
Remote Similarity	0.6682	NPC470786
Remote Similarity	0.6682	NPC471155
Remote Similarity	0.6667	NPC326407
Remote Similarity	0.6667	NPC317725
Remote Similarity	0.6667	NPC63210
Remote Similarity	0.6667	NPC329731
Remote Similarity	0.6667	NPC243673
Remote Similarity	0.6667	NPC97380
Remote Similarity	0.6667	NPC148468
Remote Similarity	0.6667	NPC310403
Remote Similarity	0.6667	NPC4910
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6667	NPC263709
Remote Similarity	0.6651	NPC270241
Remote Similarity	0.6651	NPC471741
Remote Similarity	0.665	NPC475094
Remote Similarity	0.6649	NPC113056
Remote Similarity	0.6649	NPC138293
Remote Similarity	0.6636	NPC471197
Remote Similarity	0.6634	NPC59827
Remote Similarity	0.6634	NPC284706
Remote Similarity	0.6634	NPC184933
Remote Similarity	0.6633	NPC469900
Remote Similarity	0.6632	NPC27904
Remote Similarity	0.663	NPC283783
Remote Similarity	0.6616	NPC39822
Remote Similarity	0.6612	NPC311658
Remote Similarity	0.661	NPC253476
Remote Similarity	0.6606	NPC471198
Remote Similarity	0.6601	NPC471195
Remote Similarity	0.6601	NPC471196
Remote Similarity	0.6597	NPC472121
Remote Similarity	0.6595	NPC7817
Remote Similarity	0.6595	NPC475168
Remote Similarity	0.6593	NPC315266
Remote Similarity	0.6592	NPC287358
Remote Similarity	0.6592	NPC122553
Remote Similarity	0.6576	NPC478039
Remote Similarity	0.6557	NPC246303
Remote Similarity	0.6557	NPC314186
Remote Similarity	0.6556	NPC319645
Remote Similarity	0.6545	NPC472102
Remote Similarity	0.6545	NPC309531
Remote Similarity	0.6543	NPC469903
Remote Similarity	0.6541	NPC254798
Remote Similarity	0.6538	NPC477527
Remote Similarity	0.6533	NPC475685
Remote Similarity	0.6531	NPC276993
Remote Similarity	0.6531	NPC293255
Remote Similarity	0.6531	NPC181138
Remote Similarity	0.6531	NPC298851
Remote Similarity	0.6531	NPC21752
Remote Similarity	0.6531	NPC210415
Remote Similarity	0.6526	NPC469898
Remote Similarity	0.6522	NPC108847
Remote Similarity	0.6515	NPC14849
Remote Similarity	0.6515	NPC474081
Remote Similarity	0.651	NPC476231
Remote Similarity	0.6509	NPC229353
Remote Similarity	0.6508	NPC161827
Remote Similarity	0.6503	NPC322878
Remote Similarity	0.65	NPC477637
Remote Similarity	0.6497	NPC248862
Remote Similarity	0.6497	NPC13367
Remote Similarity	0.6494	NPC322433
Remote Similarity	0.6492	NPC114806
Remote Similarity	0.6489	NPC470902
Remote Similarity	0.6486	NPC324445
Remote Similarity	0.6486	NPC105717
Remote Similarity	0.6485	NPC322621
Remote Similarity	0.6482	NPC147298
Remote Similarity	0.6482	NPC475761
Remote Similarity	0.6482	NPC131450
Remote Similarity	0.6482	NPC182057
Remote Similarity	0.6477	NPC63931
Remote Similarity	0.6476	NPC475196
Remote Similarity	0.6473	NPC477632
Remote Similarity	0.6473	NPC477638
Remote Similarity	0.6467	NPC323798
Remote Similarity	0.6467	NPC314358
Remote Similarity	0.6467	NPC472103
Remote Similarity	0.6465	NPC475607
Remote Similarity	0.6464	NPC315224
Remote Similarity	0.6462	NPC66490
Remote Similarity	0.6458	NPC143457
Remote Similarity	0.6453	NPC282092
Remote Similarity	0.644	NPC24617
Remote Similarity	0.6437	NPC205946
Remote Similarity	0.6436	NPC302235
Remote Similarity	0.6436	NPC471742
Remote Similarity	0.6432	NPC470824
Remote Similarity	0.6429	NPC472118
Remote Similarity	0.6429	NPC242933
Remote Similarity	0.6425	NPC475609
Remote Similarity	0.6419	NPC478005
Remote Similarity	0.6418	NPC475962
Remote Similarity	0.6414	NPC315893
Remote Similarity	0.6414	NPC475594
Remote Similarity	0.6414	NPC477462
Remote Similarity	0.6414	NPC316110
Remote Similarity	0.6414	NPC313587
Remote Similarity	0.6414	NPC470548
Remote Similarity	0.6414	NPC328611
Remote Similarity	0.6413	NPC314287
Remote Similarity	0.6413	NPC313867
Remote Similarity	0.6413	NPC316008
Remote Similarity	0.6411	NPC472541
Remote Similarity	0.6411	NPC472542
Remote Similarity	0.641	NPC278887
Remote Similarity	0.6409	NPC89489
Remote Similarity	0.6408	NPC477526
Remote Similarity	0.6406	NPC469902
Remote Similarity	0.6406	NPC154478
Remote Similarity	0.6404	NPC477516
Remote Similarity	0.6404	NPC299806
Remote Similarity	0.6393	NPC316202
Remote Similarity	0.6387	NPC326349
Remote Similarity	0.6387	NPC323336
Remote Similarity	0.6386	NPC477159
Remote Similarity	0.6385	NPC295548
Remote Similarity	0.6383	NPC162104
Remote Similarity	0.638	NPC248601
Remote Similarity	0.6377	NPC477631
Remote Similarity	0.6377	NPC165538
Remote Similarity	0.6374	NPC181527
Remote Similarity	0.6368	NPC472999
Remote Similarity	0.6368	NPC153554
Remote Similarity	0.6368	NPC98864
Remote Similarity	0.6364	NPC470787
Remote Similarity	0.6364	NPC2501
Remote Similarity	0.6364	NPC472540
Remote Similarity	0.6364	NPC477639
Remote Similarity	0.6364	NPC472539
Remote Similarity	0.6359	NPC52748
Remote Similarity	0.6359	NPC314388
Remote Similarity	0.6359	NPC315283
Remote Similarity	0.6359	NPC122427
Remote Similarity	0.6359	NPC472241
Remote Similarity	0.6355	NPC245741
Remote Similarity	0.6349	NPC473341
Remote Similarity	0.6349	NPC286551
Remote Similarity	0.6345	NPC471778
Remote Similarity	0.6345	NPC475204
Remote Similarity	0.6345	NPC475123
Remote Similarity	0.6344	NPC472242
Remote Similarity	0.6343	NPC285192
Remote Similarity	0.6343	NPC470491
Remote Similarity	0.634	NPC286871
Remote Similarity	0.634	NPC199737
Remote Similarity	0.6339	NPC269398
Remote Similarity	0.6339	NPC263493
Remote Similarity	0.6337	NPC270301
Remote Similarity	0.6335	NPC15384
Remote Similarity	0.6335	NPC244425
Remote Similarity	0.6327	NPC209463
Remote Similarity	0.6324	NPC477391
Remote Similarity	0.6324	NPC209509
Remote Similarity	0.6323	NPC478007
Remote Similarity	0.6319	NPC98424
Remote Similarity	0.6319	NPC476133
Remote Similarity	0.6319	NPC178662
Remote Similarity	0.6319	NPC470884
Remote Similarity	0.6319	NPC92784
Remote Similarity	0.6318	NPC474041
Remote Similarity	0.6313	NPC14877
Remote Similarity	0.6313	NPC89831
Remote Similarity	0.6313	NPC475350
Remote Similarity	0.6313	NPC145178
Remote Similarity	0.6308	NPC143325
Remote Similarity	0.6302	NPC84317
Remote Similarity	0.63	NPC129624
Remote Similarity	0.6298	NPC173295
Remote Similarity	0.6296	NPC478075
Remote Similarity	0.6293	NPC291759
Remote Similarity	0.6292	NPC300315
Remote Similarity	0.6292	NPC477432
Remote Similarity	0.6291	NPC471944

Drug Structure

NPD5076 OpenBabel08211706322D 38 40 0 0 1 0 0 0 0 0999 V2000 7.6308 -5.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 -5.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -3.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -4.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -5.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -4.2281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5980 -4.6261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3271 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -4.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 -4.2851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6496 -5.3677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8909 -3.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8909 -3.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9398 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -5.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8909 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6308 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -5.8677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -5.1867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 -2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5639 -4.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -6.7690 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5980 -2.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -1.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -2.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2999 -0.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 -3.4190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 2.1338 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.6202 -6.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2710 -5.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 1 1 1 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 2 1 6 0 0 0 10 26 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 33 1 6 0 0 0 14 19 1 6 0 0 0 14 23 1 0 0 0 0 15 10 1 6 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 1 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 3 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 26 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 M CHG 2 27 -1 34 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	474.13
ALogP	-3.1344
MLogP	2.67
XLogP	1.235
HDA	10
HBD	4
Rotatable Bonds	13
TPSA	187.89
RO5 Violation	0