NPASS Natural Product

Natural Product: NPC174314

Natural Product ID:	NPC174314
Common Name:	Cinnamodial
IUPAC Name:	[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate
Synonyms:	NSC-277293
Molecular Formula:	C17H24O5
Standard InCHIKey:	UKLMEFSRPRDOLD-YQFWSFKMSA-N
Standard InCHI:	InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1
Canonical SMILES:	O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO23467	Lobaria scrobiculata	Species	Lobariaceae	Eukaryota	UNPD*
NPO9804	Cinnamosma macrocarpa	Species	Canellaceae	Eukaryota	PMID[17286431]
NPO33473	capsicodendron dinisii	Species	Canellaceae	Eukaryota	PMID[7400822]
NPO7432	Pleodendron costaricense	Species	Canellaceae	Eukaryota	PMID[16872133]
NPO14437	Rimularia gibbosa	Species	Trapeliaceae	Eukaryota	UNPD*
NPO4929	Pyropia perforata	Species	Bangiaceae	Eukaryota	UNPD*
NPO22984	Aframomum sceptrum	Species	Zingiberaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	1
IC50	3
MIC	32
Others	1

Activity Type	# Activity
Cell Line	4
Individual Protein	1
Organism	30
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT497	Individual Protein	Maltase-glucoamylase	Homo sapiens	Inhibition	=	78.2	%	17286431
NPT2	Others	Unspecified		IC50	=	580	nM	17286431
NPT2	Others	Unspecified		IC50	=	1510	nM	17286431
NPT4950	Cell Line	CEM-0	Homo sapiens	IC50	=	1610	nM	17286431
NPT4951	Cell Line	E6SM	Homo sapiens	MIC	>=	2060	nM	17286431
NPT334	Organism	Vaccinia virus	Vaccinia virus	MIC	>	2060	nM	17286431
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	MIC	>	2060	nM	17286431
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	MIC	>	2060	nM	17286431
NPT165	Cell Line	HeLa	Homo sapiens	MIC	=	10310	nM	17286431
NPT1766	Organism	Human herpesvirus 1 strain KOS	Human herpesvirus 1 strain KOS	MIC	>	2060	nM	17286431
NPT1141	Organism	Human herpesvirus 2	Human herpesvirus 2	MIC	>	2060	nM	17286431
NPT335	Organism	Human coxsackievirus B4	Human coxsackievirus B4	MIC	>	2060	nM	17286431
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	MIC	>	2060	nM	17286431
NPT168	Cell Line	P388	Mus musculus	ED50	=	2.2	ug/ml	7400822
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	100	ug/ml	8254349
NPT770	Organism	Rhizopus microsporus var. chinensis	Rhizopus microsporus var. chinensis	MIC	>	100	ug/ml	8254349
NPT768	Organism	Sclerotinia	Sclerotinia	MIC	>	100	ug/ml	8254349
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100	ug/ml	8254349
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	100	ug/ml	8254349
NPT771	Organism	Penicillium crustosum	Penicillium crustosum	MIC	>	100	ug/ml	8254349
NPT769	Organism	Mucor mucedo	Mucor mucedo	MIC	>	100	ug/ml	8254349
NPT767	Organism	Pichia jadinii	Cyberlindnera jadinii	MIC	>	100	ug/ml	8254349
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	100	ug/ml	8254349
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100	ug/ml	8254349
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	8254349
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	8254349
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	8254349
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	62.5	ug/ml	16872133
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	15.6	ug/ml	16872133
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	31.3	ug/ml	16872133
NPT4952	Organism	Candida shehatae	Candida shehatae	MIC	=	31.3	ug/ml	16872133
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	31.3	ug/ml	16872133
NPT3686	Organism	Exophiala dermatitidis	Exophiala dermatitidis	MIC	=	15.6	ug/ml	16872133
NPT3617	Organism	Pseudallescheria boydii	Pseudallescheria boydii	MIC	=	125	ug/ml	16872133
NPT962	Organism	Alternaria alternata	Alternaria alternata	MIC	=	3.9	ug/ml	16872133

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC174314 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	775
0.2-0.3	2827
0.3-0.4	5797
0.4-0.5	9511
0.5-0.6	5625
0.6-0.7	4639
0.7-0.8	1527
0.8-0.85	38
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9485	High Similarity	NPC1679
0.9032	High Similarity	NPC172101
0.8587	High Similarity	NPC70685
0.8485	Intermediate Similarity	NPC316598
0.8365	Intermediate Similarity	NPC89171
0.8365	Intermediate Similarity	NPC476802
0.8351	Intermediate Similarity	NPC115021
0.8318	Intermediate Similarity	NPC56448
0.8265	Intermediate Similarity	NPC476415
0.8208	Intermediate Similarity	NPC5103
0.8173	Intermediate Similarity	NPC284365
0.8173	Intermediate Similarity	NPC123726
0.8163	Intermediate Similarity	NPC271652
0.8163	Intermediate Similarity	NPC476416
0.8137	Intermediate Similarity	NPC472643
0.8131	Intermediate Similarity	NPC179798
0.8131	Intermediate Similarity	NPC304180
0.8119	Intermediate Similarity	NPC23364
0.8105	Intermediate Similarity	NPC220478
0.81	Intermediate Similarity	NPC184065
0.81	Intermediate Similarity	NPC242848
0.8081	Intermediate Similarity	NPC470697
0.8077	Intermediate Similarity	NPC118911
0.8077	Intermediate Similarity	NPC146731
0.8077	Intermediate Similarity	NPC470297
0.8061	Intermediate Similarity	NPC177037
0.8061	Intermediate Similarity	NPC472814
0.8058	Intermediate Similarity	NPC162973
0.8056	Intermediate Similarity	NPC90952
0.8056	Intermediate Similarity	NPC476801
0.8041	Intermediate Similarity	NPC5509
0.8039	Intermediate Similarity	NPC472644
0.8039	Intermediate Similarity	NPC476299
0.8039	Intermediate Similarity	NPC471413
0.8039	Intermediate Similarity	NPC117685
0.8039	Intermediate Similarity	NPC474012
0.8021	Intermediate Similarity	NPC231599
0.802	Intermediate Similarity	NPC254496
0.8	Intermediate Similarity	NPC472645
0.8	Intermediate Similarity	NPC477125
0.8	Intermediate Similarity	NPC183012
0.7982	Intermediate Similarity	NPC159333
0.7982	Intermediate Similarity	NPC469496
0.7982	Intermediate Similarity	NPC469463
0.7982	Intermediate Similarity	NPC469454
0.798	Intermediate Similarity	NPC151722
0.7961	Intermediate Similarity	NPC471412
0.7959	Intermediate Similarity	NPC51486
0.7944	Intermediate Similarity	NPC474243
0.7941	Intermediate Similarity	NPC222011
0.7925	Intermediate Similarity	NPC475294
0.7921	Intermediate Similarity	NPC29952
0.7905	Intermediate Similarity	NPC258532
0.7905	Intermediate Similarity	NPC296950
0.79	Intermediate Similarity	NPC148463
0.79	Intermediate Similarity	NPC471040
0.79	Intermediate Similarity	NPC53685
0.789	Intermediate Similarity	NPC277769
0.789	Intermediate Similarity	NPC269530
0.7885	Intermediate Similarity	NPC308726
0.7885	Intermediate Similarity	NPC80781
0.7885	Intermediate Similarity	NPC119601
0.7885	Intermediate Similarity	NPC40918
0.7879	Intermediate Similarity	NPC303697
0.7864	Intermediate Similarity	NPC476274
0.7864	Intermediate Similarity	NPC54705
0.7857	Intermediate Similarity	NPC168131
0.7857	Intermediate Similarity	NPC472983
0.785	Intermediate Similarity	NPC476479
0.785	Intermediate Similarity	NPC322903
0.7843	Intermediate Similarity	NPC53844
0.7843	Intermediate Similarity	NPC170131
0.7843	Intermediate Similarity	NPC475709
0.7843	Intermediate Similarity	NPC84335
0.7843	Intermediate Similarity	NPC208094
0.7843	Intermediate Similarity	NPC285513
0.7843	Intermediate Similarity	NPC69385
0.7843	Intermediate Similarity	NPC38530
0.7843	Intermediate Similarity	NPC474343
0.7835	Intermediate Similarity	NPC171722
0.7835	Intermediate Similarity	NPC312561
0.7822	Intermediate Similarity	NPC134067
0.7822	Intermediate Similarity	NPC295347
0.7812	Intermediate Similarity	NPC189311
0.7812	Intermediate Similarity	NPC65661
0.781	Intermediate Similarity	NPC230918
0.781	Intermediate Similarity	NPC476889
0.781	Intermediate Similarity	NPC90177
0.781	Intermediate Similarity	NPC131366
0.78	Intermediate Similarity	NPC472871
0.78	Intermediate Similarity	NPC477436
0.78	Intermediate Similarity	NPC477435
0.78	Intermediate Similarity	NPC139692
0.7788	Intermediate Similarity	NPC476888
0.7788	Intermediate Similarity	NPC163372
0.7788	Intermediate Similarity	NPC93744
0.7788	Intermediate Similarity	NPC224720
0.7788	Intermediate Similarity	NPC302537
0.7788	Intermediate Similarity	NPC81530
0.7788	Intermediate Similarity	NPC476478
0.7788	Intermediate Similarity	NPC476223
0.7788	Intermediate Similarity	NPC476240
0.7788	Intermediate Similarity	NPC472924
0.7778	Intermediate Similarity	NPC113393
0.7778	Intermediate Similarity	NPC101651
0.7778	Intermediate Similarity	NPC159748
0.7778	Intermediate Similarity	NPC281942
0.7778	Intermediate Similarity	NPC476369
0.7778	Intermediate Similarity	NPC476437
0.7778	Intermediate Similarity	NPC232426
0.7768	Intermediate Similarity	NPC23046
0.7767	Intermediate Similarity	NPC264378
0.7757	Intermediate Similarity	NPC472925
0.7755	Intermediate Similarity	NPC72397
0.7755	Intermediate Similarity	NPC24816
0.7755	Intermediate Similarity	NPC307298
0.7755	Intermediate Similarity	NPC473229
0.7755	Intermediate Similarity	NPC226863
0.7745	Intermediate Similarity	NPC17578
0.7745	Intermediate Similarity	NPC471039
0.7745	Intermediate Similarity	NPC134072
0.7745	Intermediate Similarity	NPC234993
0.7745	Intermediate Similarity	NPC202833
0.7745	Intermediate Similarity	NPC476797
0.7745	Intermediate Similarity	NPC240673
0.7732	Intermediate Similarity	NPC476104
0.7732	Intermediate Similarity	NPC198761
0.7732	Intermediate Similarity	NPC473226
0.7727	Intermediate Similarity	NPC264634
0.7727	Intermediate Similarity	NPC4573
0.7727	Intermediate Similarity	NPC147180
0.7723	Intermediate Similarity	NPC477129
0.7723	Intermediate Similarity	NPC474555
0.7723	Intermediate Similarity	NPC477130
0.7723	Intermediate Similarity	NPC269729
0.7723	Intermediate Similarity	NPC469632
0.7723	Intermediate Similarity	NPC477439
0.7714	Intermediate Similarity	NPC136289
0.7714	Intermediate Similarity	NPC476890
0.7714	Intermediate Similarity	NPC475320
0.7708	Intermediate Similarity	NPC470812
0.7708	Intermediate Similarity	NPC474359
0.7706	Intermediate Similarity	NPC235014
0.77	Intermediate Similarity	NPC99380
0.77	Intermediate Similarity	NPC233345
0.77	Intermediate Similarity	NPC186363
0.77	Intermediate Similarity	NPC141831
0.77	Intermediate Similarity	NPC472975
0.77	Intermediate Similarity	NPC252433
0.7692	Intermediate Similarity	NPC475385
0.7692	Intermediate Similarity	NPC241221
0.7692	Intermediate Similarity	NPC476933
0.7692	Intermediate Similarity	NPC306856
0.7692	Intermediate Similarity	NPC471041
0.7692	Intermediate Similarity	NPC475392
0.7692	Intermediate Similarity	NPC475202
0.7692	Intermediate Similarity	NPC472972
0.7685	Intermediate Similarity	NPC275539
0.7685	Intermediate Similarity	NPC189075
0.7684	Intermediate Similarity	NPC470813
0.7677	Intermediate Similarity	NPC284561
0.7677	Intermediate Similarity	NPC174342
0.767	Intermediate Similarity	NPC287668
0.767	Intermediate Similarity	NPC253826
0.7664	Intermediate Similarity	NPC469607
0.7664	Intermediate Similarity	NPC85529
0.7664	Intermediate Similarity	NPC32006
0.7664	Intermediate Similarity	NPC472935
0.766	Intermediate Similarity	NPC472301
0.7658	Intermediate Similarity	NPC472926
0.7658	Intermediate Similarity	NPC472929
0.7647	Intermediate Similarity	NPC477438
0.7647	Intermediate Similarity	NPC477437
0.7647	Intermediate Similarity	NPC274417
0.7647	Intermediate Similarity	NPC209355
0.7647	Intermediate Similarity	NPC316215
0.7642	Intermediate Similarity	NPC282233
0.7642	Intermediate Similarity	NPC95899
0.7642	Intermediate Similarity	NPC95585
0.7642	Intermediate Similarity	NPC473283
0.7642	Intermediate Similarity	NPC236390
0.7642	Intermediate Similarity	NPC329345
0.7642	Intermediate Similarity	NPC475526
0.7642	Intermediate Similarity	NPC72151
0.7642	Intermediate Similarity	NPC120321
0.7636	Intermediate Similarity	NPC317107
0.7629	Intermediate Similarity	NPC476426
0.7629	Intermediate Similarity	NPC86316
0.7629	Intermediate Similarity	NPC106416
0.7629	Intermediate Similarity	NPC471344
0.7624	Intermediate Similarity	NPC131840
0.7619	Intermediate Similarity	NPC303559
0.7619	Intermediate Similarity	NPC244456
0.7619	Intermediate Similarity	NPC469851
0.7619	Intermediate Similarity	NPC310981
0.7619	Intermediate Similarity	NPC472637
0.7619	Intermediate Similarity	NPC112613
0.7619	Intermediate Similarity	NPC207885
0.7619	Intermediate Similarity	NPC323441
0.7619	Intermediate Similarity	NPC115862

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC174314 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1305
0.2-0.3	3465
0.3-0.4	2675
0.4-0.5	1010
0.5-0.6	287
0.6-0.7	190
0.7-0.8	76
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7593	Intermediate Similarity	NPD5697	Approved
0.7523	Intermediate Similarity	NPD6881	Approved
0.7523	Intermediate Similarity	NPD6011	Approved
0.7523	Intermediate Similarity	NPD6899	Approved
0.75	Intermediate Similarity	NPD5739	Approved
0.75	Intermediate Similarity	NPD7128	Approved
0.75	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6402	Approved
0.75	Intermediate Similarity	NPD6675	Approved
0.7477	Intermediate Similarity	NPD6650	Approved
0.7477	Intermediate Similarity	NPD6649	Approved
0.7455	Intermediate Similarity	NPD6373	Approved
0.7455	Intermediate Similarity	NPD6014	Approved
0.7455	Intermediate Similarity	NPD6372	Approved
0.7455	Intermediate Similarity	NPD6012	Approved
0.7455	Intermediate Similarity	NPD6013	Approved
0.7431	Intermediate Similarity	NPD5701	Approved
0.7429	Intermediate Similarity	NPD4225	Approved
0.7404	Intermediate Similarity	NPD4697	Phase 3
0.7387	Intermediate Similarity	NPD7290	Approved
0.7387	Intermediate Similarity	NPD6883	Approved
0.7387	Intermediate Similarity	NPD7102	Approved
0.7383	Intermediate Similarity	NPD5211	Phase 2
0.7364	Intermediate Similarity	NPD7320	Approved
0.7333	Intermediate Similarity	NPD7902	Approved
0.7321	Intermediate Similarity	NPD8130	Phase 1
0.7321	Intermediate Similarity	NPD6617	Approved
0.7321	Intermediate Similarity	NPD6869	Approved
0.7321	Intermediate Similarity	NPD6847	Approved
0.7308	Intermediate Similarity	NPD5695	Phase 3
0.7304	Intermediate Similarity	NPD7115	Discovery
0.7273	Intermediate Similarity	NPD1694	Approved
0.7257	Intermediate Similarity	NPD8297	Approved
0.7257	Intermediate Similarity	NPD6882	Approved
0.7248	Intermediate Similarity	NPD5141	Approved
0.7212	Intermediate Similarity	NPD7748	Approved
0.7196	Intermediate Similarity	NPD4696	Approved
0.7196	Intermediate Similarity	NPD5285	Approved
0.7196	Intermediate Similarity	NPD7640	Approved
0.7196	Intermediate Similarity	NPD5286	Approved
0.7196	Intermediate Similarity	NPD7639	Approved
0.7184	Intermediate Similarity	NPD5693	Phase 1
0.717	Intermediate Similarity	NPD4755	Approved
0.717	Intermediate Similarity	NPD6083	Phase 2
0.717	Intermediate Similarity	NPD6084	Phase 2
0.7168	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD5223	Approved
0.7129	Intermediate Similarity	NPD3573	Approved
0.7119	Intermediate Similarity	NPD6319	Approved
0.7115	Intermediate Similarity	NPD5779	Approved
0.7115	Intermediate Similarity	NPD5778	Approved
0.7115	Intermediate Similarity	NPD6399	Phase 3
0.7103	Intermediate Similarity	NPD7638	Approved
0.7103	Intermediate Similarity	NPD5696	Approved
0.7087	Intermediate Similarity	NPD5785	Approved
0.7075	Intermediate Similarity	NPD5221	Approved
0.7075	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD5222	Approved
0.7069	Intermediate Similarity	NPD6274	Approved
0.7064	Intermediate Similarity	NPD5226	Approved
0.7064	Intermediate Similarity	NPD5224	Approved
0.7064	Intermediate Similarity	NPD5225	Approved
0.7064	Intermediate Similarity	NPD4633	Approved
0.7059	Intermediate Similarity	NPD6672	Approved
0.7059	Intermediate Similarity	NPD5737	Approved
0.7048	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7900	Approved
0.7043	Intermediate Similarity	NPD4632	Approved
0.7037	Intermediate Similarity	NPD4700	Approved
0.7019	Intermediate Similarity	NPD7515	Phase 2
0.7019	Intermediate Similarity	NPD6411	Approved
0.7009	Intermediate Similarity	NPD6317	Approved
0.7009	Intermediate Similarity	NPD5173	Approved
0.7	Intermediate Similarity	NPD5174	Approved
0.7	Intermediate Similarity	NPD5175	Approved
0.6949	Remote Similarity	NPD6335	Approved
0.6949	Remote Similarity	NPD6313	Approved
0.6949	Remote Similarity	NPD6314	Approved
0.6939	Remote Similarity	NPD4695	Discontinued
0.6935	Remote Similarity	NPD7319	Approved
0.693	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.693	Remote Similarity	NPD4634	Approved
0.6903	Remote Similarity	NPD6686	Approved
0.6903	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD7100	Approved
0.6891	Remote Similarity	NPD7101	Approved
0.6885	Remote Similarity	NPD7492	Approved
0.6864	Remote Similarity	NPD6009	Approved
0.6863	Remote Similarity	NPD7146	Approved
0.6863	Remote Similarity	NPD6684	Approved
0.6863	Remote Similarity	NPD7334	Approved
0.6863	Remote Similarity	NPD6409	Approved
0.6863	Remote Similarity	NPD5330	Approved
0.6863	Remote Similarity	NPD7521	Approved
0.6863	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6079	Approved
0.6847	Remote Similarity	NPD4754	Approved
0.6842	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6054	Approved
0.6829	Remote Similarity	NPD7507	Approved
0.6829	Remote Similarity	NPD6616	Approved
0.6827	Remote Similarity	NPD6101	Approved
0.6827	Remote Similarity	NPD6673	Approved
0.6827	Remote Similarity	NPD4753	Phase 2
0.6827	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD5328	Approved
0.6827	Remote Similarity	NPD6904	Approved
0.6827	Remote Similarity	NPD6080	Approved
0.681	Remote Similarity	NPD6053	Discontinued
0.678	Remote Similarity	NPD6868	Approved
0.6777	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD5983	Phase 2
0.6777	Remote Similarity	NPD6016	Approved
0.6777	Remote Similarity	NPD6015	Approved
0.6774	Remote Similarity	NPD7078	Approved
0.6762	Remote Similarity	NPD5692	Phase 3
0.6754	Remote Similarity	NPD4730	Approved
0.6754	Remote Similarity	NPD4729	Approved
0.6754	Remote Similarity	NPD5128	Approved
0.6731	Remote Similarity	NPD6903	Approved
0.6731	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4767	Approved
0.6726	Remote Similarity	NPD4768	Approved
0.6726	Remote Similarity	NPD6008	Approved
0.6721	Remote Similarity	NPD5988	Approved
0.6721	Remote Similarity	NPD6370	Approved
0.672	Remote Similarity	NPD7736	Approved
0.6699	Remote Similarity	NPD4519	Discontinued
0.6699	Remote Similarity	NPD5690	Phase 2
0.6699	Remote Similarity	NPD3618	Phase 1
0.6699	Remote Similarity	NPD5786	Approved
0.6699	Remote Similarity	NPD4623	Approved
0.6699	Remote Similarity	NPD5279	Phase 3
0.6698	Remote Similarity	NPD5281	Approved
0.6698	Remote Similarity	NPD5694	Approved
0.6698	Remote Similarity	NPD6050	Approved
0.6698	Remote Similarity	NPD5284	Approved
0.6694	Remote Similarity	NPD6059	Approved
0.6667	Remote Similarity	NPD3133	Approved
0.6667	Remote Similarity	NPD7604	Phase 2
0.6667	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4629	Approved
0.6667	Remote Similarity	NPD4197	Approved
0.6667	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3666	Approved
0.6667	Remote Similarity	NPD3665	Phase 1
0.6667	Remote Similarity	NPD5210	Approved
0.6667	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8328	Phase 3
0.664	Remote Similarity	NPD8293	Discontinued
0.6639	Remote Similarity	NPD6908	Approved
0.6639	Remote Similarity	NPD6909	Approved
0.6638	Remote Similarity	NPD5135	Approved
0.6638	Remote Similarity	NPD5250	Approved
0.6638	Remote Similarity	NPD5248	Approved
0.6638	Remote Similarity	NPD5169	Approved
0.6638	Remote Similarity	NPD6371	Approved
0.6638	Remote Similarity	NPD5249	Phase 3
0.6638	Remote Similarity	NPD5247	Approved
0.6638	Remote Similarity	NPD5251	Approved
0.6638	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4202	Approved
0.6634	Remote Similarity	NPD5209	Approved
0.6607	Remote Similarity	NPD7632	Discontinued
0.6604	Remote Similarity	NPD6698	Approved
0.6604	Remote Similarity	NPD46	Approved
0.6602	Remote Similarity	NPD5363	Approved
0.6602	Remote Similarity	NPD1696	Phase 3
0.6602	Remote Similarity	NPD5329	Approved
0.6598	Remote Similarity	NPD8039	Approved
0.6581	Remote Similarity	NPD5217	Approved
0.6581	Remote Similarity	NPD5127	Approved
0.6581	Remote Similarity	NPD5216	Approved
0.6581	Remote Similarity	NPD5215	Approved
0.6574	Remote Similarity	NPD5282	Discontinued
0.6562	Remote Similarity	NPD7260	Phase 2
0.656	Remote Similarity	NPD6336	Discontinued
0.6542	Remote Similarity	NPD7983	Approved
0.6542	Remote Similarity	NPD7637	Suspended
0.6542	Remote Similarity	NPD8034	Phase 2
0.6542	Remote Similarity	NPD8035	Phase 2
0.6538	Remote Similarity	NPD6098	Approved
0.6538	Remote Similarity	NPD5280	Approved
0.6538	Remote Similarity	NPD4694	Approved
0.6514	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD6051	Approved
0.6505	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD4221	Approved
0.6471	Remote Similarity	NPD4223	Phase 3
0.6471	Remote Similarity	NPD3667	Approved
0.6466	Remote Similarity	NPD5168	Approved
0.6465	Remote Similarity	NPD4756	Discovery
0.6417	Remote Similarity	NPD5167	Approved
0.6415	Remote Similarity	NPD5208	Approved
0.64	Remote Similarity	NPD3617	Approved
0.64	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD5344	Discontinued
0.6371	Remote Similarity	NPD8513	Phase 3

Structure

CID174314 OpenBabel06191715552D 22 23 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 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 -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 1.7321 0.0000 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 -1.7321 -0.0000 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 -0.8660 -3.5000 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 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 16 17 1 1 0 0 0 17 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	442354
ChEMBL	CHEMBL373458
ZINC

Physicochemical Properties

Molecular Weight:	308.16
ALogP:	-0.0971
MLogP:	2.78
XLogP:	3.144
# Rotatable Bonds:	9
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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