NPASS drugs

Drug Information

Drug ID:	NPD5350
Drug Name:
Molecular Formula:	C22H35NO2
Canonical SMILES:	OC(C1CCCCC1)CCN1CCC(C(C1)C)(C)c1cccc(c1)O
Standard InCHI:	InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3
Standard InCHIKey:	LVVHEFJXPXAUDD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5350

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	106
0.1-0.2	773
0.2-0.3	1663
0.3-0.4	6749
0.4-0.5	7576
0.5-0.6	9893
0.6-0.7	3632
0.7-0.8	486
0.8-0.85	11
0.85-0.9	1
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	0.8548	NPC307020
Intermediate Similarity	0.8425	NPC8305
Intermediate Similarity	0.8425	NPC66177
Intermediate Similarity	0.8425	NPC268763
Intermediate Similarity	0.8376	NPC292758
Intermediate Similarity	0.8376	NPC65855
Intermediate Similarity	0.8295	NPC126859
Intermediate Similarity	0.8295	NPC89769
Intermediate Similarity	0.8295	NPC259665
Intermediate Similarity	0.8217	NPC124802
Intermediate Similarity	0.8017	NPC228425
Intermediate Similarity	0.8	NPC294741
Intermediate Similarity	0.7949	NPC323810
Intermediate Similarity	0.7937	NPC321133
Intermediate Similarity	0.7903	NPC137496
Intermediate Similarity	0.7903	NPC257540
Intermediate Similarity	0.7903	NPC474387
Intermediate Similarity	0.7903	NPC247858
Intermediate Similarity	0.7903	NPC474358
Intermediate Similarity	0.7903	NPC154511
Intermediate Similarity	0.7895	NPC149379
Intermediate Similarity	0.784	NPC137096
Intermediate Similarity	0.784	NPC477136
Intermediate Similarity	0.7826	NPC474073
Intermediate Similarity	0.7823	NPC147179
Intermediate Similarity	0.781	NPC150712
Intermediate Similarity	0.7778	NPC48342
Intermediate Similarity	0.7778	NPC164649
Intermediate Similarity	0.776	NPC308311
Intermediate Similarity	0.776	NPC219112
Intermediate Similarity	0.776	NPC38893
Intermediate Similarity	0.776	NPC477137
Intermediate Similarity	0.776	NPC469663
Intermediate Similarity	0.776	NPC92
Intermediate Similarity	0.776	NPC308828
Intermediate Similarity	0.775	NPC320439
Intermediate Similarity	0.7742	NPC268160
Intermediate Similarity	0.7724	NPC62867
Intermediate Similarity	0.7724	NPC177962
Intermediate Similarity	0.7717	NPC323074
Intermediate Similarity	0.7705	NPC474149
Intermediate Similarity	0.7692	NPC155847
Intermediate Similarity	0.7692	NPC289381
Intermediate Similarity	0.768	NPC35797
Intermediate Similarity	0.768	NPC192948
Intermediate Similarity	0.7656	NPC318581
Intermediate Similarity	0.7656	NPC477037
Intermediate Similarity	0.7656	NPC68339
Intermediate Similarity	0.7656	NPC325544
Intermediate Similarity	0.7652	NPC32714
Intermediate Similarity	0.7647	NPC475225
Intermediate Similarity	0.7642	NPC266937
Intermediate Similarity	0.7642	NPC77772
Intermediate Similarity	0.7642	NPC470770
Intermediate Similarity	0.7638	NPC471671
Intermediate Similarity	0.7638	NPC469609
Intermediate Similarity	0.7632	NPC162314
Intermediate Similarity	0.7632	NPC147284
Intermediate Similarity	0.7632	NPC94139
Intermediate Similarity	0.7632	NPC3358
Intermediate Similarity	0.7632	NPC210497
Intermediate Similarity	0.7632	NPC306884
Intermediate Similarity	0.7632	NPC55903
Intermediate Similarity	0.763	NPC313663
Intermediate Similarity	0.7627	NPC252105
Intermediate Similarity	0.7607	NPC92730
Intermediate Similarity	0.7607	NPC51333
Intermediate Similarity	0.7607	NPC78119
Intermediate Similarity	0.7607	NPC132078
Intermediate Similarity	0.7607	NPC216468
Intermediate Similarity	0.7603	NPC305603
Intermediate Similarity	0.7603	NPC61033
Intermediate Similarity	0.7597	NPC328504
Intermediate Similarity	0.7578	NPC469644
Intermediate Similarity	0.7574	NPC325568
Intermediate Similarity	0.7565	NPC76938
Intermediate Similarity	0.7563	NPC235762
Intermediate Similarity	0.7563	NPC471228
Intermediate Similarity	0.7561	NPC132720
Intermediate Similarity	0.7561	NPC13482
Intermediate Similarity	0.7559	NPC172219
Intermediate Similarity	0.7559	NPC304510
Intermediate Similarity	0.7542	NPC213730
Intermediate Similarity	0.7541	NPC11554
Intermediate Similarity	0.754	NPC213
Intermediate Similarity	0.754	NPC10286
Intermediate Similarity	0.7538	NPC77569
Intermediate Similarity	0.7538	NPC142198
Intermediate Similarity	0.7521	NPC225464
Intermediate Similarity	0.7521	NPC155072
Intermediate Similarity	0.7519	NPC260832
Intermediate Similarity	0.7519	NPC135467
Intermediate Similarity	0.75	NPC222146
Intermediate Similarity	0.75	NPC154030
Intermediate Similarity	0.75	NPC322753
Intermediate Similarity	0.7481	NPC478058
Intermediate Similarity	0.748	NPC141001
Intermediate Similarity	0.748	NPC55617
Intermediate Similarity	0.748	NPC258056
Intermediate Similarity	0.748	NPC62258
Intermediate Similarity	0.7479	NPC7686
Intermediate Similarity	0.7479	NPC91461
Intermediate Similarity	0.7479	NPC40258
Intermediate Similarity	0.7479	NPC101025
Intermediate Similarity	0.7479	NPC471578
Intermediate Similarity	0.7466	NPC68967
Intermediate Similarity	0.746	NPC120280
Intermediate Similarity	0.7459	NPC66834
Intermediate Similarity	0.7459	NPC142297
Intermediate Similarity	0.7458	NPC33675
Intermediate Similarity	0.7458	NPC299762
Intermediate Similarity	0.7456	NPC192
Intermediate Similarity	0.745	NPC147091
Intermediate Similarity	0.744	NPC250323
Intermediate Similarity	0.7438	NPC154899
Intermediate Similarity	0.7438	NPC47284
Intermediate Similarity	0.7438	NPC233396
Intermediate Similarity	0.7436	NPC132271
Intermediate Similarity	0.7436	NPC292730
Intermediate Similarity	0.7436	NPC216520
Intermediate Similarity	0.7436	NPC473388
Intermediate Similarity	0.7436	NPC82664
Intermediate Similarity	0.7424	NPC285394
Intermediate Similarity	0.7419	NPC120982
Intermediate Similarity	0.7419	NPC174096
Intermediate Similarity	0.7419	NPC79793
Intermediate Similarity	0.7419	NPC141782
Intermediate Similarity	0.7419	NPC147634
Intermediate Similarity	0.7419	NPC226401
Intermediate Similarity	0.7417	NPC68055
Intermediate Similarity	0.7414	NPC27323
Intermediate Similarity	0.7414	NPC152415
Intermediate Similarity	0.7414	NPC316301
Intermediate Similarity	0.7398	NPC96224
Intermediate Similarity	0.7398	NPC24101
Intermediate Similarity	0.7398	NPC262365
Intermediate Similarity	0.7395	NPC228400
Intermediate Similarity	0.7395	NPC214200
Intermediate Similarity	0.7395	NPC129373
Intermediate Similarity	0.7395	NPC48730
Intermediate Similarity	0.7395	NPC72729
Intermediate Similarity	0.7395	NPC248396
Intermediate Similarity	0.7395	NPC174911
Intermediate Similarity	0.7388	NPC322366
Intermediate Similarity	0.7381	NPC319803
Intermediate Similarity	0.7379	NPC476151
Intermediate Similarity	0.7377	NPC477814
Intermediate Similarity	0.7377	NPC231705
Intermediate Similarity	0.7377	NPC135464
Intermediate Similarity	0.7377	NPC92623
Intermediate Similarity	0.7377	NPC53740
Intermediate Similarity	0.7373	NPC6597
Intermediate Similarity	0.7373	NPC79241
Intermediate Similarity	0.7364	NPC9592
Intermediate Similarity	0.7364	NPC48781
Intermediate Similarity	0.7361	NPC185838
Intermediate Similarity	0.736	NPC260323
Intermediate Similarity	0.736	NPC179002
Intermediate Similarity	0.736	NPC257430
Intermediate Similarity	0.736	NPC176279
Intermediate Similarity	0.736	NPC187583
Intermediate Similarity	0.7357	NPC193528
Intermediate Similarity	0.735	NPC274678
Intermediate Similarity	0.735	NPC26244
Intermediate Similarity	0.7348	NPC321402
Intermediate Similarity	0.7348	NPC471794
Intermediate Similarity	0.7347	NPC274026
Intermediate Similarity	0.7344	NPC471668
Intermediate Similarity	0.7339	NPC145638
Intermediate Similarity	0.7339	NPC254833
Intermediate Similarity	0.7339	NPC228343
Intermediate Similarity	0.7339	NPC290566
Intermediate Similarity	0.7333	NPC17374
Intermediate Similarity	0.7333	NPC12221
Intermediate Similarity	0.7328	NPC325292
Intermediate Similarity	0.7328	NPC138117
Intermediate Similarity	0.7323	NPC471534
Intermediate Similarity	0.7323	NPC195922
Intermediate Similarity	0.7319	NPC132847
Intermediate Similarity	0.7317	NPC474352
Intermediate Similarity	0.7311	NPC260775
Intermediate Similarity	0.7308	NPC268572
Intermediate Similarity	0.7308	NPC151197
Intermediate Similarity	0.7305	NPC219233
Intermediate Similarity	0.7305	NPC211468
Intermediate Similarity	0.7305	NPC170170
Intermediate Similarity	0.7304	NPC312304
Intermediate Similarity	0.7302	NPC228452
Intermediate Similarity	0.7299	NPC257390
Intermediate Similarity	0.7295	NPC117115
Intermediate Similarity	0.7295	NPC471350
Intermediate Similarity	0.7295	NPC134829
Intermediate Similarity	0.7288	NPC259512
Intermediate Similarity	0.7288	NPC312132
Intermediate Similarity	0.7287	NPC283468
Intermediate Similarity	0.7287	NPC320864
Intermediate Similarity	0.7286	NPC231884
Intermediate Similarity	0.7286	NPC42793
Intermediate Similarity	0.7286	NPC167944
Intermediate Similarity	0.7281	NPC27974

Drug Structure

NPD5350 OpenBabel08211706322D 27 29 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 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 -1.7321 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 0.8660 -0.5000 0.0000 C 0 0 3 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 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007802
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	129316
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.27
ALogP	-1.2087
MLogP	3.55
XLogP	5.358
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	43.7
RO5 Violation	1