NPASS drugs

Drug Information

Drug ID:	NPD4097
Drug Name:	ENMD-1198
Molecular Formula:	C20H25NO2
Canonical SMILES:	COc1cc2c(cc1C(=N)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C
Standard InCHI:	InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1
Standard InCHIKey:	YQJWOUQGXATDAE-ACNBBOPNSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4097

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	148
0.1-0.2	1237
0.2-0.3	2081
0.3-0.4	7044
0.4-0.5	6515
0.5-0.6	5691
0.6-0.7	7091
0.7-0.8	1060
0.8-0.85	21
0.85-0.9	2
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
High Similarity	0.8702	NPC4286
High Similarity	0.8702	NPC76119
Intermediate Similarity	0.8473	NPC152946
Intermediate Similarity	0.8359	NPC312105
Intermediate Similarity	0.8244	NPC103916
Intermediate Similarity	0.8182	NPC129176
Intermediate Similarity	0.8163	NPC77359
Intermediate Similarity	0.8162	NPC186889
Intermediate Similarity	0.8154	NPC25648
Intermediate Similarity	0.8151	NPC16436
Intermediate Similarity	0.8148	NPC105031
Intermediate Similarity	0.8116	NPC196193
Intermediate Similarity	0.8106	NPC135467
Intermediate Similarity	0.8106	NPC260832
Intermediate Similarity	0.8102	NPC215300
Intermediate Similarity	0.8102	NPC201069
Intermediate Similarity	0.8092	NPC63010
Intermediate Similarity	0.8088	NPC170485
Intermediate Similarity	0.8077	NPC33900
Intermediate Similarity	0.8029	NPC53781
Intermediate Similarity	0.8	NPC85595
Intermediate Similarity	0.8	NPC35797
Intermediate Similarity	0.8	NPC192948
Intermediate Similarity	0.7986	NPC249425
Intermediate Similarity	0.7971	NPC223912
Intermediate Similarity	0.7971	NPC38017
Intermediate Similarity	0.7969	NPC470723
Intermediate Similarity	0.7969	NPC176279
Intermediate Similarity	0.7969	NPC260323
Intermediate Similarity	0.7941	NPC75432
Intermediate Similarity	0.7941	NPC138248
Intermediate Similarity	0.7941	NPC228503
Intermediate Similarity	0.7939	NPC308311
Intermediate Similarity	0.7939	NPC477137
Intermediate Similarity	0.7939	NPC38893
Intermediate Similarity	0.7939	NPC219112
Intermediate Similarity	0.7929	NPC282508
Intermediate Similarity	0.7923	NPC195922
Intermediate Similarity	0.7923	NPC268160
Intermediate Similarity	0.7914	NPC206028
Intermediate Similarity	0.791	NPC100108
Intermediate Similarity	0.791	NPC277798
Intermediate Similarity	0.7907	NPC250323
Intermediate Similarity	0.7891	NPC141782
Intermediate Similarity	0.7883	NPC124030
Intermediate Similarity	0.7883	NPC113495
Intermediate Similarity	0.7883	NPC278955
Intermediate Similarity	0.7883	NPC105718
Intermediate Similarity	0.7879	NPC477136
Intermediate Similarity	0.7879	NPC172219
Intermediate Similarity	0.7879	NPC304510
Intermediate Similarity	0.7863	NPC147179
Intermediate Similarity	0.7857	NPC254000
Intermediate Similarity	0.7846	NPC35344
Intermediate Similarity	0.7846	NPC141003
Intermediate Similarity	0.7832	NPC37410
Intermediate Similarity	0.7826	NPC470724
Intermediate Similarity	0.782	NPC471671
Intermediate Similarity	0.7817	NPC469610
Intermediate Similarity	0.7817	NPC227719
Intermediate Similarity	0.781	NPC248557
Intermediate Similarity	0.7803	NPC92
Intermediate Similarity	0.7803	NPC471668
Intermediate Similarity	0.7803	NPC308828
Intermediate Similarity	0.7803	NPC469663
Intermediate Similarity	0.7801	NPC8899
Intermediate Similarity	0.7794	NPC30462
Intermediate Similarity	0.7786	NPC471519
Intermediate Similarity	0.7786	NPC471518
Intermediate Similarity	0.7778	NPC472649
Intermediate Similarity	0.7778	NPC472648
Intermediate Similarity	0.7778	NPC102639
Intermediate Similarity	0.7778	NPC133463
Intermediate Similarity	0.7778	NPC170328
Intermediate Similarity	0.7778	NPC206525
Intermediate Similarity	0.7778	NPC191462
Intermediate Similarity	0.7778	NPC472647
Intermediate Similarity	0.777	NPC473221
Intermediate Similarity	0.777	NPC471077
Intermediate Similarity	0.7769	NPC46940
Intermediate Similarity	0.7762	NPC213122
Intermediate Similarity	0.7761	NPC469644
Intermediate Similarity	0.7754	NPC29008
Intermediate Similarity	0.7754	NPC470726
Intermediate Similarity	0.7754	NPC228771
Intermediate Similarity	0.7754	NPC266705
Intermediate Similarity	0.7754	NPC293801
Intermediate Similarity	0.7752	NPC13482
Intermediate Similarity	0.7746	NPC469611
Intermediate Similarity	0.773	NPC470727
Intermediate Similarity	0.7727	NPC469719
Intermediate Similarity	0.7727	NPC283169
Intermediate Similarity	0.7724	NPC266006
Intermediate Similarity	0.7724	NPC71465
Intermediate Similarity	0.7724	NPC472646
Intermediate Similarity	0.7724	NPC242715
Intermediate Similarity	0.7724	NPC56329
Intermediate Similarity	0.7721	NPC476633
Intermediate Similarity	0.7714	NPC47288
Intermediate Similarity	0.7714	NPC23012
Intermediate Similarity	0.771	NPC715
Intermediate Similarity	0.7708	NPC258780
Intermediate Similarity	0.7708	NPC313081
Intermediate Similarity	0.7698	NPC82299
Intermediate Similarity	0.7692	NPC95716
Intermediate Similarity	0.7692	NPC322753
Intermediate Similarity	0.7687	NPC190514
Intermediate Similarity	0.7687	NPC469609
Intermediate Similarity	0.7681	NPC61685
Intermediate Similarity	0.7677	NPC195766
Intermediate Similarity	0.7677	NPC206736
Intermediate Similarity	0.7676	NPC153019
Intermediate Similarity	0.7676	NPC160623
Intermediate Similarity	0.7676	NPC473309
Intermediate Similarity	0.7676	NPC471517
Intermediate Similarity	0.7671	NPC220344
Intermediate Similarity	0.7671	NPC243996
Intermediate Similarity	0.7671	NPC132804
Intermediate Similarity	0.7671	NPC275061
Intermediate Similarity	0.7664	NPC188997
Intermediate Similarity	0.766	NPC222108
Intermediate Similarity	0.766	NPC16577
Intermediate Similarity	0.766	NPC96719
Intermediate Similarity	0.7656	NPC151477
Intermediate Similarity	0.7655	NPC68292
Intermediate Similarity	0.7655	NPC30632
Intermediate Similarity	0.7652	NPC470837
Intermediate Similarity	0.7647	NPC18614
Intermediate Similarity	0.7639	NPC473107
Intermediate Similarity	0.7634	NPC98372
Intermediate Similarity	0.763	NPC126002
Intermediate Similarity	0.763	NPC184302
Intermediate Similarity	0.763	NPC43275
Intermediate Similarity	0.763	NPC151197
Intermediate Similarity	0.763	NPC93071
Intermediate Similarity	0.7626	NPC9067
Intermediate Similarity	0.7622	NPC289624
Intermediate Similarity	0.7622	NPC321502
Intermediate Similarity	0.7622	NPC27578
Intermediate Similarity	0.7622	NPC228843
Intermediate Similarity	0.7619	NPC273623
Intermediate Similarity	0.7619	NPC12668
Intermediate Similarity	0.7619	NPC308768
Intermediate Similarity	0.7612	NPC16030
Intermediate Similarity	0.7609	NPC261992
Intermediate Similarity	0.7606	NPC470725
Intermediate Similarity	0.7603	NPC266453
Intermediate Similarity	0.7603	NPC22902
Intermediate Similarity	0.7603	NPC200935
Intermediate Similarity	0.7603	NPC230919
Intermediate Similarity	0.7597	NPC11554
Intermediate Similarity	0.7597	NPC201959
Intermediate Similarity	0.7597	NPC75440
Intermediate Similarity	0.7591	NPC475839
Intermediate Similarity	0.7591	NPC168707
Intermediate Similarity	0.7591	NPC48623
Intermediate Similarity	0.7589	NPC277458
Intermediate Similarity	0.7589	NPC307050
Intermediate Similarity	0.7589	NPC176590
Intermediate Similarity	0.7586	NPC69029
Intermediate Similarity	0.7586	NPC108198
Intermediate Similarity	0.7586	NPC158142
Intermediate Similarity	0.7586	NPC241241
Intermediate Similarity	0.7586	NPC294884
Intermediate Similarity	0.7586	NPC200557
Intermediate Similarity	0.7586	NPC10314
Intermediate Similarity	0.7582	NPC52475
Intermediate Similarity	0.7569	NPC211352
Intermediate Similarity	0.7557	NPC275627
Intermediate Similarity	0.7557	NPC77772
Intermediate Similarity	0.7556	NPC154030
Intermediate Similarity	0.7556	NPC164649
Intermediate Similarity	0.7556	NPC48342
Intermediate Similarity	0.7556	NPC131118
Intermediate Similarity	0.7556	NPC206
Intermediate Similarity	0.7552	NPC471983
Intermediate Similarity	0.7552	NPC15543
Intermediate Similarity	0.7552	NPC164295
Intermediate Similarity	0.7552	NPC258073
Intermediate Similarity	0.7552	NPC149337
Intermediate Similarity	0.7551	NPC243759
Intermediate Similarity	0.7551	NPC105847
Intermediate Similarity	0.7551	NPC218131
Intermediate Similarity	0.7551	NPC184613
Intermediate Similarity	0.755	NPC471608
Intermediate Similarity	0.7538	NPC58865
Intermediate Similarity	0.7536	NPC57199
Intermediate Similarity	0.7536	NPC11250
Intermediate Similarity	0.7536	NPC121168
Intermediate Similarity	0.7536	NPC150026
Intermediate Similarity	0.7534	NPC471670
Intermediate Similarity	0.7534	NPC202846
Intermediate Similarity	0.7534	NPC143139
Intermediate Similarity	0.7534	NPC205442
Intermediate Similarity	0.7533	NPC473845
Intermediate Similarity	0.7518	NPC183262
Intermediate Similarity	0.7518	NPC473134
Intermediate Similarity	0.7518	NPC259703
Intermediate Similarity	0.7518	NPC46978
Intermediate Similarity	0.7518	NPC328504

Drug Structure

NPD4097 OpenBabel08211704332D 25 28 0 0 1 0 0 0 0 0999 V2000 0.0003 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 2.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 0.9725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8436 1.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5300 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2152 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4076 3.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 2.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 4.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 2.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 7 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 1 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 6 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 1 1 6 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006280
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	311.19
ALogP	0.9303
MLogP	3.33
XLogP	6.601
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	53.31
RO5 Violation	1