NPASS drugs

Drug Information

Drug ID:	NPD1571
Drug Name:	Leteprinim Potassium
Molecular Formula:	C15H13N5O4.K
Canonical SMILES:	O=C(Nc1ccc(cc1)C(=O)O)CCn1cnc2c1ncnc2[O-].[K+]
Standard InCHI:	InChI=1S/C15H13N5O4.K/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22;/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22);/q;+1/p-1
Standard InCHIKey:	MICLTPPSCUXHJT-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1571

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	382
0.1-0.2	4188
0.2-0.3	9207
0.3-0.4	12511
0.4-0.5	1926
0.5-0.6	2070
0.6-0.7	582
0.7-0.8	24
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	0.7623	NPC147983
Intermediate Similarity	0.7623	NPC177996
Intermediate Similarity	0.7613	NPC74619
Intermediate Similarity	0.7397	NPC57398
Intermediate Similarity	0.7364	NPC295452
Intermediate Similarity	0.7364	NPC171393
Intermediate Similarity	0.7293	NPC250178
Intermediate Similarity	0.7287	NPC63109
Intermediate Similarity	0.7225	NPC250448
Intermediate Similarity	0.7225	NPC282247
Intermediate Similarity	0.7169	NPC141454
Intermediate Similarity	0.7162	NPC62995
Intermediate Similarity	0.7161	NPC116622
Intermediate Similarity	0.7111	NPC243850
Intermediate Similarity	0.7101	NPC328924
Intermediate Similarity	0.7083	NPC472289
Intermediate Similarity	0.7076	NPC323244
Intermediate Similarity	0.7069	NPC48317
Intermediate Similarity	0.7059	NPC474916
Intermediate Similarity	0.7054	NPC165599
Intermediate Similarity	0.7035	NPC244741
Intermediate Similarity	0.7022	NPC472259
Intermediate Similarity	0.7021	NPC229893
Intermediate Similarity	0.7004	NPC187145
Remote Similarity	0.6979	NPC220851
Remote Similarity	0.6957	NPC118940
Remote Similarity	0.6957	NPC471603
Remote Similarity	0.6923	NPC77101
Remote Similarity	0.6917	NPC160666
Remote Similarity	0.6895	NPC83111
Remote Similarity	0.6855	NPC178858
Remote Similarity	0.6853	NPC89508
Remote Similarity	0.685	NPC150447
Remote Similarity	0.6833	NPC156003
Remote Similarity	0.6831	NPC182222
Remote Similarity	0.6825	NPC164664
Remote Similarity	0.682	NPC285923
Remote Similarity	0.6814	NPC471944
Remote Similarity	0.6807	NPC130570
Remote Similarity	0.6797	NPC309845
Remote Similarity	0.6783	NPC266249
Remote Similarity	0.6767	NPC82370
Remote Similarity	0.6767	NPC72956
Remote Similarity	0.6766	NPC312645
Remote Similarity	0.6758	NPC62749
Remote Similarity	0.6754	NPC53144
Remote Similarity	0.6754	NPC200836
Remote Similarity	0.6752	NPC50511
Remote Similarity	0.6738	NPC471193
Remote Similarity	0.6738	NPC471194
Remote Similarity	0.6738	NPC153980
Remote Similarity	0.6738	NPC6865
Remote Similarity	0.6725	NPC132539
Remote Similarity	0.6724	NPC123839
Remote Similarity	0.6723	NPC471192
Remote Similarity	0.6722	NPC107160
Remote Similarity	0.671	NPC116555
Remote Similarity	0.671	NPC71238
Remote Similarity	0.6708	NPC21461
Remote Similarity	0.6708	NPC260434
Remote Similarity	0.6698	NPC278874
Remote Similarity	0.6696	NPC471191
Remote Similarity	0.6696	NPC202812
Remote Similarity	0.6695	NPC242923
Remote Similarity	0.6682	NPC208060
Remote Similarity	0.6681	NPC477979
Remote Similarity	0.668	NPC30540
Remote Similarity	0.6667	NPC69843
Remote Similarity	0.6667	NPC115595
Remote Similarity	0.6667	NPC207851
Remote Similarity	0.6667	NPC270918
Remote Similarity	0.6653	NPC322064
Remote Similarity	0.6653	NPC476491
Remote Similarity	0.6653	NPC60621
Remote Similarity	0.6651	NPC477891
Remote Similarity	0.6651	NPC317054
Remote Similarity	0.6638	NPC211813
Remote Similarity	0.6636	NPC476686
Remote Similarity	0.6636	NPC105758
Remote Similarity	0.6636	NPC256268
Remote Similarity	0.6636	NPC476688
Remote Similarity	0.6626	NPC158055
Remote Similarity	0.6626	NPC471762
Remote Similarity	0.6624	NPC27041
Remote Similarity	0.6624	NPC472285
Remote Similarity	0.6624	NPC54981
Remote Similarity	0.6624	NPC267811
Remote Similarity	0.6612	NPC319232
Remote Similarity	0.6612	NPC24370
Remote Similarity	0.6608	NPC212213
Remote Similarity	0.6601	NPC9729
Remote Similarity	0.6599	NPC477549
Remote Similarity	0.6594	NPC54537
Remote Similarity	0.659	NPC219848
Remote Similarity	0.6588	NPC224632
Remote Similarity	0.6584	NPC186351
Remote Similarity	0.6581	NPC85273
Remote Similarity	0.658	NPC473376
Remote Similarity	0.6577	NPC278434
Remote Similarity	0.6575	NPC51854
Remote Similarity	0.6575	NPC144114
Remote Similarity	0.6557	NPC66777
Remote Similarity	0.6556	NPC478141
Remote Similarity	0.655	NPC258048
Remote Similarity	0.6548	NPC179896
Remote Similarity	0.6547	NPC230805
Remote Similarity	0.654	NPC118228
Remote Similarity	0.6537	NPC476098
Remote Similarity	0.6524	NPC470786
Remote Similarity	0.6524	NPC471155
Remote Similarity	0.6516	NPC157931
Remote Similarity	0.651	NPC472066
Remote Similarity	0.651	NPC165964
Remote Similarity	0.651	NPC472067
Remote Similarity	0.651	NPC472031
Remote Similarity	0.6504	NPC477112
Remote Similarity	0.65	NPC315804
Remote Similarity	0.65	NPC313804
Remote Similarity	0.6496	NPC39679
Remote Similarity	0.6496	NPC270241
Remote Similarity	0.6496	NPC287208
Remote Similarity	0.6496	NPC472068
Remote Similarity	0.6496	NPC161801
Remote Similarity	0.6495	NPC41717
Remote Similarity	0.6494	NPC148889
Remote Similarity	0.6486	NPC311282
Remote Similarity	0.6486	NPC241025
Remote Similarity	0.6485	NPC238945
Remote Similarity	0.6481	NPC225400
Remote Similarity	0.6481	NPC273532
Remote Similarity	0.6478	NPC207686
Remote Similarity	0.6475	NPC103687
Remote Similarity	0.6475	NPC132631
Remote Similarity	0.6473	NPC221873
Remote Similarity	0.6473	NPC272174
Remote Similarity	0.6471	NPC243058
Remote Similarity	0.6471	NPC48938
Remote Similarity	0.6468	NPC39092
Remote Similarity	0.6468	NPC472070
Remote Similarity	0.6468	NPC476419
Remote Similarity	0.6463	NPC131887
Remote Similarity	0.6463	NPC472284
Remote Similarity	0.6463	NPC192315
Remote Similarity	0.6463	NPC239954
Remote Similarity	0.6461	NPC122436
Remote Similarity	0.6458	NPC184408
Remote Similarity	0.6458	NPC264285
Remote Similarity	0.6453	NPC283117
Remote Similarity	0.6453	NPC472538
Remote Similarity	0.6452	NPC323752
Remote Similarity	0.6447	NPC477633
Remote Similarity	0.6446	NPC474896
Remote Similarity	0.6441	NPC203635
Remote Similarity	0.644	NPC184225
Remote Similarity	0.6438	NPC15573
Remote Similarity	0.6438	NPC183662
Remote Similarity	0.6438	NPC217372
Remote Similarity	0.6435	NPC476167
Remote Similarity	0.6435	NPC284338
Remote Similarity	0.6434	NPC314882
Remote Similarity	0.6432	NPC198673
Remote Similarity	0.6432	NPC308906
Remote Similarity	0.6429	NPC254762
Remote Similarity	0.6429	NPC473815
Remote Similarity	0.6423	NPC33949
Remote Similarity	0.642	NPC31097
Remote Similarity	0.642	NPC16352
Remote Similarity	0.6419	NPC106824
Remote Similarity	0.6414	NPC294375
Remote Similarity	0.6414	NPC87413
Remote Similarity	0.6413	NPC476341
Remote Similarity	0.641	NPC472064
Remote Similarity	0.6409	NPC219336
Remote Similarity	0.6407	NPC213308
Remote Similarity	0.6405	NPC276657
Remote Similarity	0.6404	NPC276517
Remote Similarity	0.6398	NPC478006
Remote Similarity	0.6391	NPC306376
Remote Similarity	0.6386	NPC220852
Remote Similarity	0.6385	NPC322644
Remote Similarity	0.6384	NPC160381
Remote Similarity	0.6384	NPC90415
Remote Similarity	0.6382	NPC257851
Remote Similarity	0.6379	NPC473317
Remote Similarity	0.6377	NPC315467
Remote Similarity	0.6376	NPC472539
Remote Similarity	0.6376	NPC470787
Remote Similarity	0.6376	NPC472540
Remote Similarity	0.6375	NPC330009
Remote Similarity	0.6375	NPC28945
Remote Similarity	0.6375	NPC15801
Remote Similarity	0.6375	NPC36405
Remote Similarity	0.6372	NPC144381
Remote Similarity	0.6368	NPC314648
Remote Similarity	0.6368	NPC21429
Remote Similarity	0.6367	NPC107836
Remote Similarity	0.6364	NPC111275
Remote Similarity	0.636	NPC31700
Remote Similarity	0.636	NPC54744
Remote Similarity	0.636	NPC234078

Drug Structure

NPD1571 OpenBabel08211701082D 27 28 0 0 0 0 0 0 0 0999 V2000 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 -6.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 -4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 -5.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -5.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -3.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -3.6284 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9601 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 19 26 1 0 0 0 0 23 27 1 0 0 0 0 M CHG 2 22 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	326.09
ALogP	-1.6091
MLogP	2.12
XLogP	0.541
HDA	8
HBD	2
Rotatable Bonds	8
TPSA	133.06
RO5 Violation	0