NPASS drugs

Drug Information

Drug ID:	NPD1572
Drug Name:	Leteprinim
Molecular Formula:	C15H13N5O4
Canonical SMILES:	O=C(Nc1ccc(cc1)C(=O)O)CCn1cnc2c1ncnc2O
Standard InCHI:	InChI=1S/C15H13N5O4/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)
Standard InCHIKey:	JMPOIZCOJJMTHI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1572

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	404
0.1-0.2	4417
0.2-0.3	9025
0.3-0.4	12508
0.4-0.5	1966
0.5-0.6	2018
0.6-0.7	533
0.7-0.8	19
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	0.7592	NPC74619
Intermediate Similarity	0.7522	NPC177996
Intermediate Similarity	0.7522	NPC147983
Intermediate Similarity	0.7344	NPC295452
Intermediate Similarity	0.7344	NPC171393
Intermediate Similarity	0.7297	NPC57398
Intermediate Similarity	0.7281	NPC250448
Intermediate Similarity	0.7273	NPC250178
Intermediate Similarity	0.7269	NPC63109
Intermediate Similarity	0.7156	NPC472259
Intermediate Similarity	0.7143	NPC62995
Intermediate Similarity	0.7143	NPC472289
Intermediate Similarity	0.713	NPC282247
Intermediate Similarity	0.7124	NPC48317
Intermediate Similarity	0.7083	NPC328924
Intermediate Similarity	0.7072	NPC141454
Intermediate Similarity	0.7071	NPC116622
Intermediate Similarity	0.7059	NPC323244
Intermediate Similarity	0.7018	NPC243850
Remote Similarity	0.6964	NPC474916
Remote Similarity	0.6962	NPC220851
Remote Similarity	0.696	NPC165599
Remote Similarity	0.6943	NPC244741
Remote Similarity	0.694	NPC471603
Remote Similarity	0.6933	NPC229893
Remote Similarity	0.6917	NPC187145
Remote Similarity	0.6908	NPC77101
Remote Similarity	0.6887	NPC164664
Remote Similarity	0.6885	NPC182222
Remote Similarity	0.6867	NPC118940
Remote Similarity	0.684	NPC178858
Remote Similarity	0.6836	NPC150447
Remote Similarity	0.6831	NPC160666
Remote Similarity	0.6802	NPC83111
Remote Similarity	0.6792	NPC130570
Remote Similarity	0.6781	NPC309845
Remote Similarity	0.6766	NPC89508
Remote Similarity	0.6761	NPC278874
Remote Similarity	0.6749	NPC156003
Remote Similarity	0.6744	NPC208060
Remote Similarity	0.6739	NPC53144
Remote Similarity	0.6739	NPC200836
Remote Similarity	0.6727	NPC285923
Remote Similarity	0.6725	NPC471944
Remote Similarity	0.6712	NPC477891
Remote Similarity	0.6698	NPC476686
Remote Similarity	0.6698	NPC476688
Remote Similarity	0.6698	NPC105758
Remote Similarity	0.6695	NPC266249
Remote Similarity	0.6682	NPC230805
Remote Similarity	0.6681	NPC82370
Remote Similarity	0.6681	NPC312645
Remote Similarity	0.6681	NPC72956
Remote Similarity	0.6681	NPC242923
Remote Similarity	0.6667	NPC50511
Remote Similarity	0.6667	NPC62749
Remote Similarity	0.6654	NPC9729
Remote Similarity	0.6653	NPC471194
Remote Similarity	0.6653	NPC153980
Remote Similarity	0.6653	NPC471193
Remote Similarity	0.6653	NPC6865
Remote Similarity	0.6652	NPC270918
Remote Similarity	0.6651	NPC224632
Remote Similarity	0.6639	NPC471192
Remote Similarity	0.6639	NPC186351
Remote Similarity	0.6639	NPC107160
Remote Similarity	0.6639	NPC322064
Remote Similarity	0.6638	NPC132539
Remote Similarity	0.6638	NPC123839
Remote Similarity	0.6636	NPC144114
Remote Similarity	0.6627	NPC51854
Remote Similarity	0.6627	NPC472031
Remote Similarity	0.6627	NPC472067
Remote Similarity	0.6627	NPC472066
Remote Similarity	0.6626	NPC21461
Remote Similarity	0.6626	NPC260434
Remote Similarity	0.6624	NPC116555
Remote Similarity	0.6624	NPC71238
Remote Similarity	0.6623	NPC211813
Remote Similarity	0.6614	NPC472068
Remote Similarity	0.6612	NPC478141
Remote Similarity	0.6611	NPC27041
Remote Similarity	0.6609	NPC471191
Remote Similarity	0.6608	NPC202812
Remote Similarity	0.66	NPC30540
Remote Similarity	0.6598	NPC319232
Remote Similarity	0.6598	NPC24370
Remote Similarity	0.6597	NPC118228
Remote Similarity	0.6597	NPC477979
Remote Similarity	0.6596	NPC179896
Remote Similarity	0.6586	NPC477549
Remote Similarity	0.6585	NPC115595
Remote Similarity	0.6585	NPC69843
Remote Similarity	0.6577	NPC207851
Remote Similarity	0.6571	NPC476491
Remote Similarity	0.657	NPC60621
Remote Similarity	0.6568	NPC85273
Remote Similarity	0.656	NPC317054
Remote Similarity	0.6559	NPC477112
Remote Similarity	0.6556	NPC315804
Remote Similarity	0.6556	NPC313804
Remote Similarity	0.6549	NPC161801
Remote Similarity	0.6546	NPC158055
Remote Similarity	0.6545	NPC256268
Remote Similarity	0.6545	NPC471762
Remote Similarity	0.6542	NPC267811
Remote Similarity	0.6542	NPC472285
Remote Similarity	0.654	NPC54981
Remote Similarity	0.6531	NPC132631
Remote Similarity	0.6531	NPC103687
Remote Similarity	0.6524	NPC476098
Remote Similarity	0.6522	NPC192315
Remote Similarity	0.6522	NPC212213
Remote Similarity	0.6511	NPC283117
Remote Similarity	0.6509	NPC54537
Remote Similarity	0.65	NPC219848
Remote Similarity	0.6496	NPC473376
Remote Similarity	0.6494	NPC476167
Remote Similarity	0.6489	NPC254762
Remote Similarity	0.6489	NPC278434
Remote Similarity	0.6483	NPC39679
Remote Similarity	0.6478	NPC66777
Remote Similarity	0.6475	NPC258048
Remote Similarity	0.6473	NPC241025
Remote Similarity	0.6471	NPC294375
Remote Similarity	0.6466	NPC207686
Remote Similarity	0.6457	NPC39092
Remote Similarity	0.645	NPC472284
Remote Similarity	0.6446	NPC264285
Remote Similarity	0.6441	NPC471155
Remote Similarity	0.6441	NPC470786
Remote Similarity	0.644	NPC323752
Remote Similarity	0.6437	NPC157931
Remote Similarity	0.6436	NPC477633
Remote Similarity	0.6434	NPC165964
Remote Similarity	0.6432	NPC144381
Remote Similarity	0.6429	NPC184225
Remote Similarity	0.6423	NPC314882
Remote Similarity	0.6417	NPC148889
Remote Similarity	0.6414	NPC287208
Remote Similarity	0.6414	NPC270241
Remote Similarity	0.6406	NPC41717
Remote Similarity	0.6405	NPC238945
Remote Similarity	0.64	NPC311282
Remote Similarity	0.64	NPC476341
Remote Similarity	0.6398	NPC225400
Remote Similarity	0.6396	NPC164340
Remote Similarity	0.6395	NPC213308
Remote Similarity	0.6393	NPC273532
Remote Similarity	0.6393	NPC276657
Remote Similarity	0.6393	NPC272174
Remote Similarity	0.6392	NPC473312
Remote Similarity	0.6391	NPC276517
Remote Similarity	0.6388	NPC221873
Remote Similarity	0.6388	NPC478006
Remote Similarity	0.6387	NPC472070
Remote Similarity	0.6384	NPC48938
Remote Similarity	0.6384	NPC243058
Remote Similarity	0.6382	NPC51388
Remote Similarity	0.6382	NPC122436
Remote Similarity	0.638	NPC476419
Remote Similarity	0.6379	NPC131887
Remote Similarity	0.6379	NPC239954
Remote Similarity	0.6379	NPC306376
Remote Similarity	0.6379	NPC184408
Remote Similarity	0.6375	NPC220852
Remote Similarity	0.6371	NPC472538
Remote Similarity	0.6367	NPC474896
Remote Similarity	0.6367	NPC315467
Remote Similarity	0.6367	NPC473317
Remote Similarity	0.6364	NPC330009
Remote Similarity	0.6364	NPC15801
Remote Similarity	0.6364	NPC28945
Remote Similarity	0.6356	NPC203635
Remote Similarity	0.6352	NPC284338
Remote Similarity	0.6352	NPC308906
Remote Similarity	0.6351	NPC217372
Remote Similarity	0.6351	NPC183662
Remote Similarity	0.6351	NPC15573
Remote Similarity	0.6348	NPC198673
Remote Similarity	0.6345	NPC33949
Remote Similarity	0.6344	NPC473815
Remote Similarity	0.6343	NPC478009
Remote Similarity	0.6343	NPC478010
Remote Similarity	0.6341	NPC31097
Remote Similarity	0.6341	NPC16352
Remote Similarity	0.6336	NPC473814
Remote Similarity	0.6336	NPC78767
Remote Similarity	0.6336	NPC106824
Remote Similarity	0.6335	NPC132329
Remote Similarity	0.6335	NPC477516
Remote Similarity	0.6335	NPC303225
Remote Similarity	0.6333	NPC87413
Remote Similarity	0.6331	NPC214142
Remote Similarity	0.6329	NPC472064
Remote Similarity	0.6325	NPC45459
Remote Similarity	0.6325	NPC315491
Remote Similarity	0.6323	NPC219336
Remote Similarity	0.6322	NPC237740
Remote Similarity	0.632	NPC93390

Drug Structure

NPD1572 OpenBabel08211701082D 27 29 0 0 0 0 0 0 0 0999 V2000 4.6019 -1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -3.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -3.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 1.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -1.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -4.8226 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 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	327.10
ALogP	-1.2753
MLogP	2.12
XLogP	0.541
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	130.23
RO5 Violation	0