NPASS Natural Product

Natural Product: NPC54981

Natural Product ID:	NPC54981
Common Name:	Roquefortine C
IUPAC Name:
Synonyms:	Roquefortine C
Molecular Formula:	C22H23N5O2
Standard InCHIKey:	SPWSUFUPTSJWNG-JJUKSXGLSA-N
Standard InCHI:	InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
Canonical SMILES:	C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2cccc1)C(=O)/C(=Cc1cnc[nH]1)/N=C3O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33022	gymnoascus reessii	Species	Gymnoascaceae	Eukaryota		Australia		PMID[16309319]

Biological Activity

Activity Type	# Activity
MIC	1
Others	1

Activity Type	# Activity
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	6.3	ug/ml	11908979
NPT2	Others	Unspecified		LD99	=	50	ug/ml	11908979

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 NPC54981 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	389
0.1-0.2	2886
0.2-0.3	15863
0.3-0.4	7592
0.4-0.5	1603
0.5-0.6	1590
0.6-0.7	820
0.7-0.8	143
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.984	High Similarity	NPC71238
0.8396	Intermediate Similarity	NPC69843
0.8039	Intermediate Similarity	NPC473376
0.799	Intermediate Similarity	NPC282247
0.7979	Intermediate Similarity	NPC16659
0.797	Intermediate Similarity	NPC213629
0.7927	Intermediate Similarity	NPC265710
0.7921	Intermediate Similarity	NPC171317
0.7877	Intermediate Similarity	NPC238945
0.7876	Intermediate Similarity	NPC473380
0.7876	Intermediate Similarity	NPC240088
0.7828	Intermediate Similarity	NPC17059
0.781	Intermediate Similarity	NPC320968
0.7773	Intermediate Similarity	NPC6865
0.7773	Intermediate Similarity	NPC153980
0.7736	Intermediate Similarity	NPC54744
0.7725	Intermediate Similarity	NPC72956
0.7689	Intermediate Similarity	NPC471194
0.7689	Intermediate Similarity	NPC471193
0.7677	Intermediate Similarity	NPC165495
0.7674	Intermediate Similarity	NPC477714
0.7659	Intermediate Similarity	NPC473640
0.7628	Intermediate Similarity	NPC477715
0.7621	Intermediate Similarity	NPC100321
0.7621	Intermediate Similarity	NPC293917
0.7619	Intermediate Similarity	NPC54420
0.76	Intermediate Similarity	NPC94752
0.7588	Intermediate Similarity	NPC228835
0.7581	Intermediate Similarity	NPC471192
0.7579	Intermediate Similarity	NPC68650
0.7548	Intermediate Similarity	NPC475506
0.7547	Intermediate Similarity	NPC223791
0.7547	Intermediate Similarity	NPC162860
0.7547	Intermediate Similarity	NPC107077
0.7523	Intermediate Similarity	NPC156003
0.7513	Intermediate Similarity	NPC474561
0.7513	Intermediate Similarity	NPC59269
0.7513	Intermediate Similarity	NPC49954
0.7512	Intermediate Similarity	NPC155143
0.7489	Intermediate Similarity	NPC477176
0.7489	Intermediate Similarity	NPC470730
0.7489	Intermediate Similarity	NPC477175
0.7489	Intermediate Similarity	NPC470729
0.7488	Intermediate Similarity	NPC470499
0.7475	Intermediate Similarity	NPC11126
0.7455	Intermediate Similarity	NPC474877
0.7455	Intermediate Similarity	NPC477177
0.7455	Intermediate Similarity	NPC475969
0.7455	Intermediate Similarity	NPC475859
0.7448	Intermediate Similarity	NPC282231
0.7443	Intermediate Similarity	NPC272174
0.7437	Intermediate Similarity	NPC91179
0.7422	Intermediate Similarity	NPC165743
0.7419	Intermediate Similarity	NPC470732
0.7419	Intermediate Similarity	NPC470731
0.7415	Intermediate Similarity	NPC477167
0.7415	Intermediate Similarity	NPC473342
0.7396	Intermediate Similarity	NPC279918
0.7391	Intermediate Similarity	NPC171393
0.7391	Intermediate Similarity	NPC295452
0.7389	Intermediate Similarity	NPC63279
0.7385	Intermediate Similarity	NPC267811
0.7385	Intermediate Similarity	NPC63751
0.7383	Intermediate Similarity	NPC478158
0.7379	Intermediate Similarity	NPC474180
0.7379	Intermediate Similarity	NPC188821
0.7376	Intermediate Similarity	NPC15102
0.7376	Intermediate Similarity	NPC307396
0.7357	Intermediate Similarity	NPC297642
0.7352	Intermediate Similarity	NPC475736
0.7345	Intermediate Similarity	NPC89987
0.7336	Intermediate Similarity	NPC116555
0.7333	Intermediate Similarity	NPC160105
0.733	Intermediate Similarity	NPC474896
0.7321	Intermediate Similarity	NPC323244
0.732	Intermediate Similarity	NPC194640
0.7297	Intermediate Similarity	NPC31097
0.7281	Intermediate Similarity	NPC75726
0.7281	Intermediate Similarity	NPC31385
0.7281	Intermediate Similarity	NPC110602
0.7281	Intermediate Similarity	NPC75634
0.7268	Intermediate Similarity	NPC321708
0.7265	Intermediate Similarity	NPC64216
0.7251	Intermediate Similarity	NPC470497
0.7245	Intermediate Similarity	NPC54988
0.7215	Intermediate Similarity	NPC478157
0.7204	Intermediate Similarity	NPC106118
0.7198	Intermediate Similarity	NPC210123
0.7193	Intermediate Similarity	NPC328924
0.7186	Intermediate Similarity	NPC314603
0.7168	Intermediate Similarity	NPC476491
0.7167	Intermediate Similarity	NPC63109
0.7164	Intermediate Similarity	NPC248454
0.7163	Intermediate Similarity	NPC477166
0.7163	Intermediate Similarity	NPC471191
0.7163	Intermediate Similarity	NPC304187
0.7157	Intermediate Similarity	NPC49217
0.715	Intermediate Similarity	NPC285469
0.7143	Intermediate Similarity	NPC155444
0.713	Intermediate Similarity	NPC474195
0.7129	Intermediate Similarity	NPC126709
0.7129	Intermediate Similarity	NPC248041
0.7115	Intermediate Similarity	NPC276430
0.7114	Intermediate Similarity	NPC267885
0.7109	Intermediate Similarity	NPC471199
0.7104	Intermediate Similarity	NPC147983
0.7104	Intermediate Similarity	NPC177996
0.7092	Intermediate Similarity	NPC470203
0.708	Intermediate Similarity	NPC474196
0.7079	Intermediate Similarity	NPC64436
0.7079	Intermediate Similarity	NPC84827
0.7079	Intermediate Similarity	NPC14113
0.7079	Intermediate Similarity	NPC145885
0.7075	Intermediate Similarity	NPC474389
0.7068	Intermediate Similarity	NPC282531
0.7066	Intermediate Similarity	NPC74619
0.7065	Intermediate Similarity	NPC203468
0.7065	Intermediate Similarity	NPC149155
0.7065	Intermediate Similarity	NPC110500
0.7059	Intermediate Similarity	NPC233936
0.7056	Intermediate Similarity	NPC300183
0.7047	Intermediate Similarity	NPC73952
0.7047	Intermediate Similarity	NPC469765
0.7047	Intermediate Similarity	NPC469760
0.7047	Intermediate Similarity	NPC259644
0.7047	Intermediate Similarity	NPC469786
0.7047	Intermediate Similarity	NPC469763
0.7047	Intermediate Similarity	NPC25008
0.7044	Intermediate Similarity	NPC283219
0.7041	Intermediate Similarity	NPC470204
0.7033	Intermediate Similarity	NPC117244
0.7033	Intermediate Similarity	NPC473763
0.7024	Intermediate Similarity	NPC163055
0.702	Intermediate Similarity	NPC477633
0.7014	Intermediate Similarity	NPC294693
0.701	Intermediate Similarity	NPC211572
0.701	Intermediate Similarity	NPC75540
0.701	Intermediate Similarity	NPC70922
0.701	Intermediate Similarity	NPC80597
0.701	Intermediate Similarity	NPC212376
0.7009	Intermediate Similarity	NPC252338
0.7005	Intermediate Similarity	NPC16667
0.7005	Intermediate Similarity	NPC235684
0.7004	Intermediate Similarity	NPC477420
0.7004	Intermediate Similarity	NPC477418
0.7	Intermediate Similarity	NPC470323
0.6995	Remote Similarity	NPC469975
0.6995	Remote Similarity	NPC477119
0.6987	Remote Similarity	NPC56109
0.6987	Remote Similarity	NPC191382
0.6981	Remote Similarity	NPC11445
0.6972	Remote Similarity	NPC471155
0.6972	Remote Similarity	NPC166492
0.6972	Remote Similarity	NPC473362
0.6971	Remote Similarity	NPC204565
0.6971	Remote Similarity	NPC317030
0.697	Remote Similarity	NPC478182
0.697	Remote Similarity	NPC935
0.697	Remote Similarity	NPC267078
0.6961	Remote Similarity	NPC213468
0.696	Remote Similarity	NPC476817
0.6957	Remote Similarity	NPC308931
0.6957	Remote Similarity	NPC99939
0.6954	Remote Similarity	NPC122141
0.6952	Remote Similarity	NPC243716
0.695	Remote Similarity	NPC201700
0.6949	Remote Similarity	NPC39092
0.6948	Remote Similarity	NPC227582
0.6941	Remote Similarity	NPC270241
0.694	Remote Similarity	NPC474357
0.6939	Remote Similarity	NPC299594
0.6939	Remote Similarity	NPC469762
0.6938	Remote Similarity	NPC65215
0.6938	Remote Similarity	NPC173028
0.6934	Remote Similarity	NPC157828
0.6934	Remote Similarity	NPC195239
0.693	Remote Similarity	NPC106771
0.693	Remote Similarity	NPC205254
0.693	Remote Similarity	NPC303820
0.693	Remote Similarity	NPC23420
0.6927	Remote Similarity	NPC225400
0.6923	Remote Similarity	NPC242923
0.6923	Remote Similarity	NPC207726
0.6916	Remote Similarity	NPC265576
0.6916	Remote Similarity	NPC131887
0.6912	Remote Similarity	NPC317701
0.691	Remote Similarity	NPC325976
0.6898	Remote Similarity	NPC52909
0.6898	Remote Similarity	NPC475935
0.6898	Remote Similarity	NPC94211
0.6897	Remote Similarity	NPC317054
0.6895	Remote Similarity	NPC472538
0.6895	Remote Similarity	NPC470786
0.6889	Remote Similarity	NPC473310
0.6889	Remote Similarity	NPC281049
0.6888	Remote Similarity	NPC469785
0.6886	Remote Similarity	NPC130570
0.6884	Remote Similarity	NPC311276
0.688	Remote Similarity	NPC478028
0.6878	Remote Similarity	NPC201831

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC54981 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	584
0.2-0.3	1131
0.3-0.4	1964
0.4-0.5	2243
0.5-0.6	2034
0.6-0.7	855
0.7-0.8	128
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8293	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.8252	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD6849	Phase 2
0.8075	Intermediate Similarity	NPD6850	Phase 2
0.8049	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD8258	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD8257	Approved
0.7793	Intermediate Similarity	NPD8256	Approved
0.7668	Intermediate Similarity	NPD3347	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD2009	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD6545	Clinical (unspecified phase)
0.7621	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7583	Intermediate Similarity	NPD2443	Approved
0.7583	Intermediate Similarity	NPD2442	Approved
0.7546	Intermediate Similarity	NPD2812	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD2813	Phase 3
0.7536	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD2880	Discontinued
0.7513	Intermediate Similarity	NPD1272	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD8641	Approved
0.7488	Intermediate Similarity	NPD2008	Discontinued
0.7475	Intermediate Similarity	NPD3002	Clinical (unspecified phase)
0.7454	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.7454	Intermediate Similarity	NPD7970	Approved
0.7449	Intermediate Similarity	NPD966	Clinical (unspecified phase)
0.7437	Intermediate Similarity	NPD6595	Phase 3
0.743	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD8113	Phase 2
0.74	Intermediate Similarity	NPD1895	Discontinued
0.7399	Intermediate Similarity	NPD6164	Phase 2
0.7399	Intermediate Similarity	NPD6165	Phase 2
0.7395	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD8271	Discontinued
0.7383	Intermediate Similarity	NPD2408	Discontinued
0.7378	Intermediate Similarity	NPD8316	Phase 2
0.7378	Intermediate Similarity	NPD8317	Phase 2
0.7368	Intermediate Similarity	NPD3405	Phase 3
0.7361	Intermediate Similarity	NPD2411	Approved
0.734	Intermediate Similarity	NPD2793	Discontinued
0.7306	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8629	Discontinued
0.7299	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6328	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7269	Intermediate Similarity	NPD7465	Suspended
0.7259	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD7557	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD7161	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD8292	Phase 2
0.7233	Intermediate Similarity	NPD1043	Phase 3
0.7228	Intermediate Similarity	NPD4649	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1600	Suspended
0.7214	Intermediate Similarity	NPD1327	Discontinued
0.7209	Intermediate Similarity	NPD8322	Phase 2
0.7206	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD8075	Discontinued
0.7196	Intermediate Similarity	NPD8272	Phase 2
0.7196	Intermediate Similarity	NPD6714	Phase 3
0.7195	Intermediate Similarity	NPD6470	Phase 3
0.7183	Intermediate Similarity	NPD7079	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD7824	Approved
0.7176	Intermediate Similarity	NPD4612	Discontinued
0.7171	Intermediate Similarity	NPD706	Phase 1
0.7164	Intermediate Similarity	NPD3041	Approved
0.7156	Intermediate Similarity	NPD4863	Approved
0.7156	Intermediate Similarity	NPD3915	Approved
0.7156	Intermediate Similarity	NPD7271	Approved
0.715	Intermediate Similarity	NPD4128	Approved
0.7143	Intermediate Similarity	NPD3968	Approved
0.7143	Intermediate Similarity	NPD2526	Phase 2
0.7143	Intermediate Similarity	NPD2523	Phase 2
0.7136	Intermediate Similarity	NPD3961	Discontinued
0.7135	Intermediate Similarity	NPD1303	Phase 1
0.713	Intermediate Similarity	NPD7502	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD6970	Phase 2
0.7129	Intermediate Similarity	NPD460	Discontinued
0.7129	Intermediate Similarity	NPD3485	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD8386	Phase 2
0.7123	Intermediate Similarity	NPD3918	Approved
0.7123	Intermediate Similarity	NPD3917	Approved
0.7123	Intermediate Similarity	NPD3916	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD8119	Discontinued
0.7115	Intermediate Similarity	NPD8240	Discontinued
0.711	Intermediate Similarity	NPD5072	Discontinued
0.711	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD3353	Approved
0.7095	Intermediate Similarity	NPD7619	Phase 3
0.7095	Intermediate Similarity	NPD7618	Phase 3
0.7093	Intermediate Similarity	NPD7730	Approved
0.7093	Intermediate Similarity	NPD7731	Approved
0.7089	Intermediate Similarity	NPD8523	Approved
0.7087	Intermediate Similarity	NPD7415	Suspended
0.7085	Intermediate Similarity	NPD2875	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6403	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD7470	Discontinued
0.7075	Intermediate Similarity	NPD1982	Phase 1
0.7067	Intermediate Similarity	NPD5001	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD482	Approved
0.7064	Intermediate Similarity	NPD5510	Approved
0.7054	Intermediate Similarity	NPD5884	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD6210	Phase 3
0.7053	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD3410	Approved
0.7051	Intermediate Similarity	NPD3411	Phase 2
0.7051	Intermediate Similarity	NPD7834	Approved
0.7045	Intermediate Similarity	NPD7164	Discontinued
0.7039	Intermediate Similarity	NPD2814	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7202	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6022	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD8261	Discontinued
0.7031	Intermediate Similarity	NPD1030	Approved
0.7031	Intermediate Similarity	NPD1027	Approved
0.7031	Intermediate Similarity	NPD1029	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2094	Phase 2
0.7024	Intermediate Similarity	NPD2092	Phase 2
0.7024	Intermediate Similarity	NPD2095	Phase 2
0.7024	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD3497	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD4414	Discontinued
0.702	Intermediate Similarity	NPD509	Phase 3
0.7018	Intermediate Similarity	NPD7981	Discontinued
0.701	Intermediate Similarity	NPD5508	Phase 1
0.7009	Intermediate Similarity	NPD5198	Approved
0.7009	Intermediate Similarity	NPD5199	Approved
0.7009	Intermediate Similarity	NPD4555	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD3378	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD7026	Phase 2
0.7005	Intermediate Similarity	NPD3967	Approved
0.7005	Intermediate Similarity	NPD2591	Phase 2
0.7	Intermediate Similarity	NPD4615	Phase 2
0.7	Intermediate Similarity	NPD2127	Suspended
0.6995	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD3612	Phase 2
0.699	Remote Similarity	NPD2096	Phase 2
0.699	Remote Similarity	NPD2091	Phase 2
0.6987	Remote Similarity	NPD7781	Approved
0.6987	Remote Similarity	NPD7780	Approved
0.6986	Remote Similarity	NPD3439	Approved
0.6981	Remote Similarity	NPD2316	Clinical (unspecified phase)
0.698	Remote Similarity	NPD7297	Phase 2
0.698	Remote Similarity	NPD2928	Phase 2
0.6977	Remote Similarity	NPD5017	Discontinued
0.6977	Remote Similarity	NPD6837	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD1708	Approved
0.6976	Remote Similarity	NPD1707	Approved
0.6975	Remote Similarity	NPD8250	Phase 2
0.6974	Remote Similarity	NPD7711	Discontinued
0.6974	Remote Similarity	NPD1290	Phase 2
0.6972	Remote Similarity	NPD1506	Discontinued
0.6968	Remote Similarity	NPD7657	Approved
0.6968	Remote Similarity	NPD7656	Approved
0.6965	Remote Similarity	NPD3105	Discontinued
0.6961	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.696	Remote Similarity	NPD6752	Phase 1
0.696	Remote Similarity	NPD6753	Phase 1
0.6952	Remote Similarity	NPD459	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6268	Phase 1
0.6942	Remote Similarity	NPD1332	Clinical (unspecified phase)
0.694	Remote Similarity	NPD7950	Approved
0.694	Remote Similarity	NPD7952	Approved
0.694	Remote Similarity	NPD7791	Approved
0.694	Remote Similarity	NPD7951	Approved
0.694	Remote Similarity	NPD7953	Approved
0.694	Remote Similarity	NPD7790	Approved
0.694	Remote Similarity	NPD8047	Clinical (unspecified phase)
0.694	Remote Similarity	NPD7789	Approved
0.6938	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD1313	Approved
0.6933	Remote Similarity	NPD8105	Discontinued
0.6931	Remote Similarity	NPD750	Phase 2
0.6927	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD5962	Phase 2
0.6923	Remote Similarity	NPD949	Phase 1
0.6919	Remote Similarity	NPD6619	Phase 3
0.6919	Remote Similarity	NPD5974	Approved
0.6919	Remote Similarity	NPD6887	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5973	Phase 2
0.6916	Remote Similarity	NPD6469	Phase 3
0.6916	Remote Similarity	NPD6468	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD4181	Approved
0.6905	Remote Similarity	NPD5685	Approved
0.6905	Remote Similarity	NPD5686	Approved
0.6901	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.69	Remote Similarity	NPD4327	Phase 1
0.689	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.689	Remote Similarity	NPD8431	Approved
0.6889	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD4990	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD40	Phase 2
0.6878	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD5730	Phase 2
0.6878	Remote Similarity	NPD3013	Phase 3
0.6872	Remote Similarity	NPD3906	Approved
0.6872	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD3830	Phase 1

Structure

NPC54981 OpenBabel07101719522D 29 33 0 0 1 0 0 0 0 0999 V2000 3.7089 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 1.3090 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 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.0388 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 2.4899 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 0.8090 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 0.0000 -1.0000 0.0000 C 0 0 1 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 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0981 3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 N 0 0 0 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 1.5388 1.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 10 1 1 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 6 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21608802
ChEMBL	CHEMBL517788
ZINC

Physicochemical Properties

Molecular Weight:	389.19
ALogP:	-0.2468
MLogP:	3.11
XLogP:	3.772
# Rotatable Bonds:	6
Polar Surface Area:	93.61
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	29

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