NPASS drugs

Drug Information

Drug ID:	NPD2674
Drug Name:	Nonivamide
Molecular Formula:	C17H27NO3
Canonical SMILES:	CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O
Standard InCHI:	InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
Standard InCHIKey:	RGOVYLWUIBMPGK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2674

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	122
0.1-0.2	1011
0.2-0.3	4219
0.3-0.4	8879
0.4-0.5	3463
0.5-0.6	7591
0.6-0.7	4335
0.7-0.8	1138
0.8-0.85	94
0.85-0.9	23
0.9-0.95	6
0.95-1	9

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
High Similarity	1.0	NPC93882
High Similarity	1.0	NPC130595
High Similarity	0.992	NPC6854
High Similarity	0.992	NPC285078
High Similarity	0.992	NPC313737
High Similarity	0.9841	NPC218530
High Similarity	0.976	NPC308885
High Similarity	0.976	NPC255550
High Similarity	0.952	NPC153990
High Similarity	0.9297	NPC114102
High Similarity	0.9225	NPC214869
High Similarity	0.9141	NPC155838
High Similarity	0.907	NPC52029
High Similarity	0.907	NPC35961
High Similarity	0.907	NPC195749
High Similarity	0.8984	NPC301713
High Similarity	0.8915	NPC251571
High Similarity	0.888	NPC160120
High Similarity	0.888	NPC471308
High Similarity	0.888	NPC17388
High Similarity	0.888	NPC53596
High Similarity	0.888	NPC289330
High Similarity	0.8769	NPC186898
High Similarity	0.875	NPC140359
High Similarity	0.875	NPC13020
High Similarity	0.8741	NPC160607
High Similarity	0.8741	NPC14600
High Similarity	0.8741	NPC204848
High Similarity	0.8741	NPC41473
High Similarity	0.8741	NPC312770
High Similarity	0.8676	NPC299583
High Similarity	0.8672	NPC471314
High Similarity	0.8672	NPC471315
High Similarity	0.8671	NPC275027
High Similarity	0.8548	NPC142599
High Similarity	0.854	NPC296898
High Similarity	0.8529	NPC301050
High Similarity	0.8529	NPC131204
Intermediate Similarity	0.8485	NPC191302
Intermediate Similarity	0.8472	NPC52475
Intermediate Similarity	0.844	NPC5462
Intermediate Similarity	0.8414	NPC18614
Intermediate Similarity	0.8359	NPC268572
Intermediate Similarity	0.8357	NPC222039
Intermediate Similarity	0.8357	NPC100478
Intermediate Similarity	0.8346	NPC157740
Intermediate Similarity	0.8346	NPC99798
Intermediate Similarity	0.8346	NPC172403
Intermediate Similarity	0.8322	NPC179825
Intermediate Similarity	0.8322	NPC321505
Intermediate Similarity	0.8322	NPC191376
Intermediate Similarity	0.8322	NPC115144
Intermediate Similarity	0.8322	NPC277857
Intermediate Similarity	0.8306	NPC173746
Intermediate Similarity	0.8306	NPC8547
Intermediate Similarity	0.8306	NPC156840
Intermediate Similarity	0.8306	NPC257124
Intermediate Similarity	0.8296	NPC329595
Intermediate Similarity	0.8296	NPC326599
Intermediate Similarity	0.8284	NPC147247
Intermediate Similarity	0.8284	NPC246974
Intermediate Similarity	0.8271	NPC251466
Intermediate Similarity	0.8271	NPC156944
Intermediate Similarity	0.8264	NPC147390
Intermediate Similarity	0.8264	NPC135538
Intermediate Similarity	0.8264	NPC24233
Intermediate Similarity	0.8264	NPC476571
Intermediate Similarity	0.8264	NPC246587
Intermediate Similarity	0.8264	NPC428
Intermediate Similarity	0.8255	NPC329837
Intermediate Similarity	0.8217	NPC43275
Intermediate Similarity	0.8209	NPC291449
Intermediate Similarity	0.8209	NPC41331
Intermediate Similarity	0.8207	NPC103379
Intermediate Similarity	0.8207	NPC477565
Intermediate Similarity	0.8203	NPC120075
Intermediate Similarity	0.8203	NPC283468
Intermediate Similarity	0.8203	NPC164386
Intermediate Similarity	0.8195	NPC71105
Intermediate Similarity	0.8195	NPC207541
Intermediate Similarity	0.8195	NPC170583
Intermediate Similarity	0.8195	NPC152186
Intermediate Similarity	0.8195	NPC182147
Intermediate Similarity	0.8195	NPC246133
Intermediate Similarity	0.8182	NPC185838
Intermediate Similarity	0.8145	NPC233731
Intermediate Similarity	0.8145	NPC7097
Intermediate Similarity	0.8145	NPC36108
Intermediate Similarity	0.8145	NPC246358
Intermediate Similarity	0.8143	NPC231572
Intermediate Similarity	0.814	NPC470626
Intermediate Similarity	0.814	NPC122009
Intermediate Similarity	0.8138	NPC471032
Intermediate Similarity	0.8138	NPC470935
Intermediate Similarity	0.812	NPC300955
Intermediate Similarity	0.8112	NPC294249
Intermediate Similarity	0.8106	NPC298486
Intermediate Similarity	0.8095	NPC76213
Intermediate Similarity	0.8095	NPC127402
Intermediate Similarity	0.8095	NPC277669
Intermediate Similarity	0.8088	NPC160193
Intermediate Similarity	0.8088	NPC470706
Intermediate Similarity	0.8085	NPC477838
Intermediate Similarity	0.8085	NPC477837
Intermediate Similarity	0.8077	NPC281298
Intermediate Similarity	0.8077	NPC24474
Intermediate Similarity	0.8077	NPC311595
Intermediate Similarity	0.8077	NPC310338
Intermediate Similarity	0.8071	NPC254610
Intermediate Similarity	0.8071	NPC193528
Intermediate Similarity	0.8069	NPC476151
Intermediate Similarity	0.8062	NPC293619
Intermediate Similarity	0.8041	NPC82285
Intermediate Similarity	0.8041	NPC133011
Intermediate Similarity	0.8027	NPC220858
Intermediate Similarity	0.8027	NPC88249
Intermediate Similarity	0.8027	NPC97221
Intermediate Similarity	0.8027	NPC151895
Intermediate Similarity	0.8027	NPC192768
Intermediate Similarity	0.8016	NPC78918
Intermediate Similarity	0.8016	NPC195873
Intermediate Similarity	0.8016	NPC166837
Intermediate Similarity	0.8016	NPC139617
Intermediate Similarity	0.8015	NPC227217
Intermediate Similarity	0.8015	NPC232316
Intermediate Similarity	0.8015	NPC242885
Intermediate Similarity	0.8015	NPC56214
Intermediate Similarity	0.8015	NPC469977
Intermediate Similarity	0.8015	NPC95614
Intermediate Similarity	0.8015	NPC117780
Intermediate Similarity	0.8015	NPC165133
Intermediate Similarity	0.8014	NPC153644
Intermediate Similarity	0.7987	NPC477564
Intermediate Similarity	0.7987	NPC2295
Intermediate Similarity	0.7984	NPC221049
Intermediate Similarity	0.7959	NPC60538
Intermediate Similarity	0.7959	NPC207824
Intermediate Similarity	0.7955	NPC207613
Intermediate Similarity	0.7955	NPC183262
Intermediate Similarity	0.7937	NPC137685
Intermediate Similarity	0.7933	NPC184026
Intermediate Similarity	0.7933	NPC278799
Intermediate Similarity	0.7933	NPC2413
Intermediate Similarity	0.7933	NPC193949
Intermediate Similarity	0.7933	NPC127674
Intermediate Similarity	0.7933	NPC204828
Intermediate Similarity	0.7933	NPC107602
Intermediate Similarity	0.7933	NPC189266
Intermediate Similarity	0.7933	NPC276588
Intermediate Similarity	0.7933	NPC207757
Intermediate Similarity	0.7933	NPC54379
Intermediate Similarity	0.7933	NPC5238
Intermediate Similarity	0.7933	NPC469817
Intermediate Similarity	0.7933	NPC249797
Intermediate Similarity	0.7933	NPC172765
Intermediate Similarity	0.7933	NPC39701
Intermediate Similarity	0.7933	NPC295691
Intermediate Similarity	0.7933	NPC110416
Intermediate Similarity	0.7923	NPC86947
Intermediate Similarity	0.7903	NPC231705
Intermediate Similarity	0.7899	NPC476570
Intermediate Similarity	0.7895	NPC343720
Intermediate Similarity	0.7895	NPC312675
Intermediate Similarity	0.7895	NPC38996
Intermediate Similarity	0.7895	NPC211992
Intermediate Similarity	0.7895	NPC160380
Intermediate Similarity	0.7895	NPC54872
Intermediate Similarity	0.7895	NPC201777
Intermediate Similarity	0.7895	NPC113865
Intermediate Similarity	0.7895	NPC324571
Intermediate Similarity	0.7895	NPC473853
Intermediate Similarity	0.7895	NPC470212
Intermediate Similarity	0.7895	NPC184651
Intermediate Similarity	0.7895	NPC262156
Intermediate Similarity	0.7885	NPC66573
Intermediate Similarity	0.7881	NPC147091
Intermediate Similarity	0.7879	NPC263835
Intermediate Similarity	0.7863	NPC255675
Intermediate Similarity	0.7857	NPC473463
Intermediate Similarity	0.7857	NPC258056
Intermediate Similarity	0.7852	NPC62101
Intermediate Similarity	0.7852	NPC95733
Intermediate Similarity	0.7836	NPC85488
Intermediate Similarity	0.7832	NPC314682
Intermediate Similarity	0.7832	NPC77572
Intermediate Similarity	0.7829	NPC235628
Intermediate Similarity	0.782	NPC83279
Intermediate Similarity	0.782	NPC284078
Intermediate Similarity	0.7817	NPC471316
Intermediate Similarity	0.7812	NPC146422
Intermediate Similarity	0.7803	NPC320987
Intermediate Similarity	0.7803	NPC181969
Intermediate Similarity	0.7803	NPC299406
Intermediate Similarity	0.7803	NPC20674
Intermediate Similarity	0.7795	NPC474149
Intermediate Similarity	0.7794	NPC29477
Intermediate Similarity	0.7786	NPC160692
Intermediate Similarity	0.7785	NPC274026
Intermediate Similarity	0.7785	NPC231371
Intermediate Similarity	0.7778	NPC188163

Drug Structure

NPD2674 OpenBabel08211702172D 23 23 0 0 0 0 0 0 0 0999 V2000 0.8660 -9.5000 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 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -1.5000 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 1.7321 -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 -0.5000 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 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 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 3.4641 -3.0000 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 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 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	293.20
ALogP	-2.4482
MLogP	2.89
XLogP	4.663
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	62.05
RO5 Violation	0