NPASS drugs

Drug Information

Drug ID:	NPD2219
Drug Name:	Tricetamide
Molecular Formula:	C16H24N2O5
Canonical SMILES:	CCN(C(=O)CN=C(c1cc(OC)c(c(c1)OC)OC)O)CC
Standard InCHI:	InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20)
Standard InCHIKey:	NLRFFZRHTICQBO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2219

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	129
0.1-0.2	998
0.2-0.3	3996
0.3-0.4	9588
0.4-0.5	3256
0.5-0.6	6304
0.6-0.7	5934
0.7-0.8	682
0.8-0.85	3
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	0.8207	NPC214036
Intermediate Similarity	0.8207	NPC113236
Intermediate Similarity	0.8027	NPC296898
Intermediate Similarity	0.7971	NPC183262
Intermediate Similarity	0.7763	NPC244338
Intermediate Similarity	0.7756	NPC127402
Intermediate Similarity	0.7754	NPC63083
Intermediate Similarity	0.7719	NPC29531
Intermediate Similarity	0.7714	NPC166759
Intermediate Similarity	0.7708	NPC186898
Intermediate Similarity	0.7676	NPC282496
Intermediate Similarity	0.7676	NPC165375
Intermediate Similarity	0.7676	NPC220598
Intermediate Similarity	0.7676	NPC233526
Intermediate Similarity	0.7667	NPC231572
Intermediate Similarity	0.766	NPC49341
Intermediate Similarity	0.7644	NPC471563
Intermediate Similarity	0.7643	NPC474565
Intermediate Similarity	0.7622	NPC183446
Intermediate Similarity	0.7616	NPC477838
Intermediate Similarity	0.7616	NPC477837
Intermediate Similarity	0.761	NPC107602
Intermediate Similarity	0.7609	NPC193067
Intermediate Similarity	0.7606	NPC262253
Intermediate Similarity	0.7606	NPC71579
Intermediate Similarity	0.7606	NPC270326
Intermediate Similarity	0.7606	NPC473411
Intermediate Similarity	0.76	NPC254610
Intermediate Similarity	0.7589	NPC199023
Intermediate Similarity	0.7586	NPC153990
Intermediate Similarity	0.7571	NPC20674
Intermediate Similarity	0.7569	NPC299584
Intermediate Similarity	0.7569	NPC203133
Intermediate Similarity	0.7569	NPC233410
Intermediate Similarity	0.7569	NPC116907
Intermediate Similarity	0.7569	NPC265483
Intermediate Similarity	0.7569	NPC173608
Intermediate Similarity	0.7569	NPC105925
Intermediate Similarity	0.7569	NPC57490
Intermediate Similarity	0.7569	NPC17943
Intermediate Similarity	0.7569	NPC208950
Intermediate Similarity	0.7569	NPC475169
Intermediate Similarity	0.7569	NPC472093
Intermediate Similarity	0.7569	NPC298757
Intermediate Similarity	0.7569	NPC221077
Intermediate Similarity	0.7569	NPC251855
Intermediate Similarity	0.7569	NPC117214
Intermediate Similarity	0.7569	NPC82483
Intermediate Similarity	0.7569	NPC193544
Intermediate Similarity	0.7554	NPC259638
Intermediate Similarity	0.7552	NPC238810
Intermediate Similarity	0.7551	NPC114102
Intermediate Similarity	0.755	NPC299583
Intermediate Similarity	0.7535	NPC285289
Intermediate Similarity	0.7535	NPC310373
Intermediate Similarity	0.7535	NPC75713
Intermediate Similarity	0.7532	NPC474560
Intermediate Similarity	0.7518	NPC229401
Intermediate Similarity	0.7518	NPC204120
Intermediate Similarity	0.7517	NPC28730
Intermediate Similarity	0.7517	NPC301713
Intermediate Similarity	0.7517	NPC44748
Intermediate Similarity	0.7517	NPC223136
Intermediate Similarity	0.7517	NPC78974
Intermediate Similarity	0.7517	NPC76451
Intermediate Similarity	0.7517	NPC214406
Intermediate Similarity	0.7517	NPC18924
Intermediate Similarity	0.7517	NPC103823
Intermediate Similarity	0.75	NPC169742
Intermediate Similarity	0.75	NPC214869
Intermediate Similarity	0.75	NPC105513
Intermediate Similarity	0.75	NPC203924
Intermediate Similarity	0.7485	NPC50380
Intermediate Similarity	0.7485	NPC179250
Intermediate Similarity	0.7484	NPC471073
Intermediate Similarity	0.7484	NPC270811
Intermediate Similarity	0.7483	NPC52029
Intermediate Similarity	0.7483	NPC14600
Intermediate Similarity	0.7483	NPC190629
Intermediate Similarity	0.7483	NPC170844
Intermediate Similarity	0.7483	NPC160607
Intermediate Similarity	0.7483	NPC226788
Intermediate Similarity	0.7483	NPC3439
Intermediate Similarity	0.7483	NPC285339
Intermediate Similarity	0.7483	NPC476968
Intermediate Similarity	0.7483	NPC262641
Intermediate Similarity	0.7483	NPC58164
Intermediate Similarity	0.7483	NPC312770
Intermediate Similarity	0.7483	NPC41473
Intermediate Similarity	0.7483	NPC222004
Intermediate Similarity	0.7483	NPC210623
Intermediate Similarity	0.7483	NPC273295
Intermediate Similarity	0.7483	NPC204848
Intermediate Similarity	0.7483	NPC470258
Intermediate Similarity	0.7483	NPC202582
Intermediate Similarity	0.7483	NPC35961
Intermediate Similarity	0.7483	NPC195749
Intermediate Similarity	0.7483	NPC218856
Intermediate Similarity	0.7483	NPC10225
Intermediate Similarity	0.7482	NPC123948
Intermediate Similarity	0.7481	NPC165386
Intermediate Similarity	0.7466	NPC157740
Intermediate Similarity	0.7466	NPC99798
Intermediate Similarity	0.7466	NPC74817
Intermediate Similarity	0.7466	NPC293054
Intermediate Similarity	0.7466	NPC82679
Intermediate Similarity	0.7466	NPC169474
Intermediate Similarity	0.7466	NPC124452
Intermediate Similarity	0.7466	NPC324112
Intermediate Similarity	0.7466	NPC282000
Intermediate Similarity	0.7466	NPC127587
Intermediate Similarity	0.7466	NPC246620
Intermediate Similarity	0.7466	NPC191302
Intermediate Similarity	0.7466	NPC236791
Intermediate Similarity	0.7466	NPC210355
Intermediate Similarity	0.7466	NPC159968
Intermediate Similarity	0.7466	NPC242032
Intermediate Similarity	0.7448	NPC152186
Intermediate Similarity	0.7448	NPC58279
Intermediate Similarity	0.7448	NPC271985
Intermediate Similarity	0.7448	NPC182147
Intermediate Similarity	0.7448	NPC60885
Intermediate Similarity	0.7448	NPC71105
Intermediate Similarity	0.7448	NPC170583
Intermediate Similarity	0.7448	NPC207541
Intermediate Similarity	0.7448	NPC246133
Intermediate Similarity	0.7448	NPC234400
Intermediate Similarity	0.7448	NPC300326
Intermediate Similarity	0.7447	NPC475961
Intermediate Similarity	0.7447	NPC135961
Intermediate Similarity	0.7447	NPC308217
Intermediate Similarity	0.7447	NPC254625
Intermediate Similarity	0.7432	NPC192687
Intermediate Similarity	0.7432	NPC224157
Intermediate Similarity	0.7432	NPC299221
Intermediate Similarity	0.7432	NPC311680
Intermediate Similarity	0.7432	NPC469612
Intermediate Similarity	0.7432	NPC234488
Intermediate Similarity	0.7432	NPC214860
Intermediate Similarity	0.7432	NPC469614
Intermediate Similarity	0.7432	NPC51840
Intermediate Similarity	0.7431	NPC136319
Intermediate Similarity	0.7431	NPC95168
Intermediate Similarity	0.7431	NPC197757
Intermediate Similarity	0.7431	NPC228922
Intermediate Similarity	0.7429	NPC52464
Intermediate Similarity	0.7429	NPC304208
Intermediate Similarity	0.7415	NPC109275
Intermediate Similarity	0.7415	NPC28765
Intermediate Similarity	0.7415	NPC470213
Intermediate Similarity	0.7415	NPC206615
Intermediate Similarity	0.7415	NPC186843
Intermediate Similarity	0.7415	NPC246974
Intermediate Similarity	0.7415	NPC155838
Intermediate Similarity	0.7415	NPC147247
Intermediate Similarity	0.7415	NPC98631
Intermediate Similarity	0.74	NPC284855
Intermediate Similarity	0.74	NPC473463
Intermediate Similarity	0.74	NPC282477
Intermediate Similarity	0.7397	NPC112596
Intermediate Similarity	0.7397	NPC156944
Intermediate Similarity	0.7397	NPC251466
Intermediate Similarity	0.7397	NPC473960
Intermediate Similarity	0.7397	NPC223953
Intermediate Similarity	0.7394	NPC222175
Intermediate Similarity	0.7394	NPC247364
Intermediate Similarity	0.7394	NPC61516
Intermediate Similarity	0.7394	NPC232084
Intermediate Similarity	0.7394	NPC10932
Intermediate Similarity	0.7386	NPC77572
Intermediate Similarity	0.7383	NPC30043
Intermediate Similarity	0.7383	NPC472597
Intermediate Similarity	0.7383	NPC470096
Intermediate Similarity	0.7383	NPC130595
Intermediate Similarity	0.7383	NPC469613
Intermediate Similarity	0.7383	NPC93882
Intermediate Similarity	0.7383	NPC469625
Intermediate Similarity	0.7383	NPC474017
Intermediate Similarity	0.7383	NPC470095
Intermediate Similarity	0.7379	NPC300955
Intermediate Similarity	0.7372	NPC5462
Intermediate Similarity	0.7368	NPC471719
Intermediate Similarity	0.7365	NPC45824
Intermediate Similarity	0.7365	NPC190144
Intermediate Similarity	0.7365	NPC48315
Intermediate Similarity	0.7365	NPC469963
Intermediate Similarity	0.7365	NPC469951
Intermediate Similarity	0.7361	NPC288238
Intermediate Similarity	0.7361	NPC135414
Intermediate Similarity	0.7361	NPC246967
Intermediate Similarity	0.7361	NPC41562
Intermediate Similarity	0.7351	NPC309744
Intermediate Similarity	0.7347	NPC291449
Intermediate Similarity	0.7347	NPC291847
Intermediate Similarity	0.7347	NPC41331
Intermediate Similarity	0.7347	NPC252131
Intermediate Similarity	0.7347	NPC251571
Intermediate Similarity	0.7347	NPC474119
Intermediate Similarity	0.7343	NPC472596
Intermediate Similarity	0.7342	NPC470935

Drug Structure

NPD2219 OpenBabel08211701392D 24 24 0 0 0 0 0 0 0 0999 V2000 4.3301 -4.5000 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 1.7321 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 6 1 0 0 0 0 2 7 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 3 0 0 0 16 20 1 0 0 0 0 20 24 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	324.17
ALogP	-0.3682
MLogP	2.45
XLogP	0.723
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	80.59
RO5 Violation	0