NPASS drugs

Drug Information

Drug ID:	NPD1096
Drug Name:	lufironil
Molecular Formula:	C13H19N3O4
Canonical SMILES:	COCCNC(=O)c1nccc(c1)C(=NCCOC)O
Standard InCHI:	InChI=1S/C13H19N3O4/c1-19-7-5-15-12(17)10-3-4-14-11(9-10)13(18)16-6-8-20-2/h3-4,9H,5-8H2,1-2H3,(H,15,17)(H,16,18)
Standard InCHIKey:	JUCNGMPTCXPMNB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1096

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	195
0.1-0.2	2558
0.2-0.3	9788
0.3-0.4	12334
0.4-0.5	2828
0.5-0.6	1746
0.6-0.7	1300
0.7-0.8	139
0.8-0.85	2
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	0.815	NPC41717
Intermediate Similarity	0.8011	NPC273532
Intermediate Similarity	0.7937	NPC103361
Intermediate Similarity	0.7912	NPC207851
Intermediate Similarity	0.7857	NPC302159
Intermediate Similarity	0.7772	NPC311282
Intermediate Similarity	0.7725	NPC135950
Intermediate Similarity	0.7688	NPC209362
Intermediate Similarity	0.763	NPC312860
Intermediate Similarity	0.76	NPC213914
Intermediate Similarity	0.7586	NPC33229
Intermediate Similarity	0.7586	NPC263455
Intermediate Similarity	0.7582	NPC476419
Intermediate Similarity	0.7566	NPC114974
Intermediate Similarity	0.7514	NPC249614
Intermediate Similarity	0.7514	NPC302647
Intermediate Similarity	0.7513	NPC469489
Intermediate Similarity	0.7485	NPC167400
Intermediate Similarity	0.7485	NPC114310
Intermediate Similarity	0.7471	NPC472260
Intermediate Similarity	0.7463	NPC118940
Intermediate Similarity	0.7449	NPC57398
Intermediate Similarity	0.7429	NPC107287
Intermediate Similarity	0.7425	NPC29702
Intermediate Similarity	0.7416	NPC473706
Intermediate Similarity	0.7409	NPC77061
Intermediate Similarity	0.7409	NPC109922
Intermediate Similarity	0.7402	NPC472285
Intermediate Similarity	0.7389	NPC233380
Intermediate Similarity	0.7385	NPC123395
Intermediate Similarity	0.7384	NPC467188
Intermediate Similarity	0.7368	NPC209917
Intermediate Similarity	0.7366	NPC317010
Intermediate Similarity	0.733	NPC251391
Intermediate Similarity	0.7321	NPC328029
Intermediate Similarity	0.7313	NPC472070
Intermediate Similarity	0.7299	NPC105811
Intermediate Similarity	0.7299	NPC112741
Intermediate Similarity	0.7296	NPC474767
Intermediate Similarity	0.7296	NPC284338
Intermediate Similarity	0.7294	NPC316224
Intermediate Similarity	0.7282	NPC78767
Intermediate Similarity	0.7282	NPC473814
Intermediate Similarity	0.7277	NPC123839
Intermediate Similarity	0.7273	NPC472069
Intermediate Similarity	0.7273	NPC472063
Intermediate Similarity	0.7273	NPC472062
Intermediate Similarity	0.7268	NPC147983
Intermediate Similarity	0.7268	NPC93390
Intermediate Similarity	0.7268	NPC177996
Intermediate Similarity	0.7264	NPC266249
Intermediate Similarity	0.7256	NPC212125
Intermediate Similarity	0.7256	NPC306397
Intermediate Similarity	0.725	NPC317373
Intermediate Similarity	0.7249	NPC228835
Intermediate Similarity	0.7245	NPC470499
Intermediate Similarity	0.724	NPC83111
Intermediate Similarity	0.7225	NPC17059
Intermediate Similarity	0.7225	NPC478141
Intermediate Similarity	0.7225	NPC278434
Intermediate Similarity	0.7225	NPC230085
Intermediate Similarity	0.7225	NPC159630
Intermediate Similarity	0.722	NPC477979
Intermediate Similarity	0.7219	NPC11126
Intermediate Similarity	0.7214	NPC316403
Intermediate Similarity	0.7214	NPC270918
Intermediate Similarity	0.7212	NPC313823
Intermediate Similarity	0.7211	NPC295158
Intermediate Similarity	0.7207	NPC138018
Intermediate Similarity	0.72	NPC472259
Intermediate Similarity	0.72	NPC327592
Intermediate Similarity	0.7198	NPC281049
Intermediate Similarity	0.7194	NPC74153
Intermediate Similarity	0.7194	NPC106824
Intermediate Similarity	0.7193	NPC85443
Intermediate Similarity	0.7188	NPC213629
Intermediate Similarity	0.7188	NPC75544
Intermediate Similarity	0.7186	NPC328318
Intermediate Similarity	0.7186	NPC328596
Intermediate Similarity	0.7181	NPC325705
Intermediate Similarity	0.7181	NPC52831
Intermediate Similarity	0.7175	NPC70406
Intermediate Similarity	0.7173	NPC94752
Intermediate Similarity	0.7167	NPC113812
Intermediate Similarity	0.7164	NPC472064
Intermediate Similarity	0.7163	NPC313804
Intermediate Similarity	0.7163	NPC315804
Intermediate Similarity	0.7159	NPC123906
Intermediate Similarity	0.7157	NPC82370
Intermediate Similarity	0.7152	NPC165370
Intermediate Similarity	0.715	NPC154339
Intermediate Similarity	0.7143	NPC322488
Intermediate Similarity	0.7143	NPC292361
Intermediate Similarity	0.7135	NPC253810
Intermediate Similarity	0.7128	NPC267343
Intermediate Similarity	0.7128	NPC473821
Intermediate Similarity	0.7127	NPC63338
Intermediate Similarity	0.7127	NPC322644
Intermediate Similarity	0.7127	NPC324203
Intermediate Similarity	0.7127	NPC322976
Intermediate Similarity	0.7126	NPC471323
Intermediate Similarity	0.712	NPC241025
Intermediate Similarity	0.7113	NPC138370
Intermediate Similarity	0.7113	NPC117244
Intermediate Similarity	0.7113	NPC473763
Intermediate Similarity	0.7109	NPC229893
Intermediate Similarity	0.7107	NPC141454
Intermediate Similarity	0.7101	NPC36405
Intermediate Similarity	0.7097	NPC477549
Intermediate Similarity	0.7092	NPC202812
Intermediate Similarity	0.709	NPC61011
Intermediate Similarity	0.7087	NPC89508
Intermediate Similarity	0.7087	NPC317752
Intermediate Similarity	0.7085	NPC470497
Intermediate Similarity	0.7083	NPC118084
Intermediate Similarity	0.7081	NPC168209
Intermediate Similarity	0.7079	NPC472065
Intermediate Similarity	0.7076	NPC472288
Intermediate Similarity	0.7071	NPC171317
Intermediate Similarity	0.7068	NPC46895
Intermediate Similarity	0.7067	NPC312645
Intermediate Similarity	0.7065	NPC165599
Intermediate Similarity	0.7062	NPC13432
Intermediate Similarity	0.7059	NPC478158
Intermediate Similarity	0.7053	NPC71037
Intermediate Similarity	0.7053	NPC478157
Intermediate Similarity	0.705	NPC471944
Intermediate Similarity	0.7047	NPC36498
Intermediate Similarity	0.7044	NPC244741
Intermediate Similarity	0.7042	NPC24370
Intermediate Similarity	0.7042	NPC319232
Intermediate Similarity	0.7039	NPC318299
Intermediate Similarity	0.7037	NPC248041
Intermediate Similarity	0.7037	NPC283219
Intermediate Similarity	0.7037	NPC126709
Intermediate Similarity	0.7035	NPC100321
Intermediate Similarity	0.7033	NPC469717
Intermediate Similarity	0.7022	NPC313889
Intermediate Similarity	0.7017	NPC212742
Intermediate Similarity	0.701	NPC171787
Intermediate Similarity	0.7	NPC229055
Remote Similarity	0.6995	NPC472287
Remote Similarity	0.6995	NPC472286
Remote Similarity	0.6989	NPC256828
Remote Similarity	0.6986	NPC27041
Remote Similarity	0.6985	NPC472284
Remote Similarity	0.6985	NPC131887
Remote Similarity	0.6985	NPC473640
Remote Similarity	0.6985	NPC212213
Remote Similarity	0.6984	NPC83774
Remote Similarity	0.6981	NPC243633
Remote Similarity	0.6981	NPC175150
Remote Similarity	0.698	NPC143325
Remote Similarity	0.6979	NPC477003
Remote Similarity	0.6972	NPC182222
Remote Similarity	0.6965	NPC475506
Remote Similarity	0.6965	NPC300183
Remote Similarity	0.6961	NPC74357
Remote Similarity	0.6961	NPC54420
Remote Similarity	0.6957	NPC6865
Remote Similarity	0.6957	NPC471194
Remote Similarity	0.6957	NPC153980
Remote Similarity	0.6957	NPC219087
Remote Similarity	0.6957	NPC102423
Remote Similarity	0.6957	NPC471193
Remote Similarity	0.695	NPC293917
Remote Similarity	0.6948	NPC64216
Remote Similarity	0.6946	NPC12944
Remote Similarity	0.6946	NPC25442
Remote Similarity	0.694	NPC131718
Remote Similarity	0.6938	NPC322064
Remote Similarity	0.6938	NPC471192
Remote Similarity	0.6935	NPC319456
Remote Similarity	0.6935	NPC470894
Remote Similarity	0.6931	NPC155143
Remote Similarity	0.6931	NPC267885
Remote Similarity	0.693	NPC244536
Remote Similarity	0.693	NPC186351
Remote Similarity	0.6927	NPC323752
Remote Similarity	0.6927	NPC48938
Remote Similarity	0.6927	NPC102755
Remote Similarity	0.6923	NPC54744
Remote Similarity	0.6919	NPC294693
Remote Similarity	0.6915	NPC313791
Remote Similarity	0.6911	NPC73994
Remote Similarity	0.6911	NPC471997
Remote Similarity	0.6909	NPC15801
Remote Similarity	0.6908	NPC72956
Remote Similarity	0.6907	NPC235684
Remote Similarity	0.6906	NPC474236
Remote Similarity	0.6906	NPC63562
Remote Similarity	0.69	NPC474916
Remote Similarity	0.69	NPC248782
Remote Similarity	0.6897	NPC317701
Remote Similarity	0.6895	NPC145885
Remote Similarity	0.6895	NPC84827
Remote Similarity	0.6895	NPC111275
Remote Similarity	0.6895	NPC14113
Remote Similarity	0.6893	NPC162860
Remote Similarity	0.6891	NPC165495

Drug Structure

NPD1096 OpenBabel08201723592D 22 22 0 0 0 0 0 0 0 0999 V2000 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 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 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 3 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015007
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.14
ALogP	-0.9978
MLogP	2.12
XLogP	-0.12
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	93.04
RO5 Violation	0