NPASS Natural Product

Natural Product: NPC39092

Natural Product ID:	NPC39092
Common Name:	Gesashidine A
IUPAC Name:	1-[(1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)methyl]-9H-pyrido[3,4-b]indol-6-ol
Synonyms:
Molecular Formula:	C18H18N4OS
Standard InCHIKey:	HEFUKQPQMJVIGY-UHFFFAOYSA-O
Standard InCHI:	InChI=1S/C18H18N4OS/c1-21-10-22(2)18(24-3)16(21)9-15-17-12(6-7-19-15)13-8-11(23)4-5-14(13)20-17/h4-8,10H,9H2,1-3H3,(H-,19,20,23)/p+1
Canonical SMILES:	CSc1n(C)c[n+](c1Cc1[nH]ccc2c1nc1c2cc(cc1)O)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
NPO32750	thorectidae sponge	Species	Thorectidae	Eukaryota				PMID[16038561]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	IC50	>	10	ug/ml	PubChem BioAssay data set
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	16.6	ug/ml	PubChem BioAssay data set
NPT91	Cell Line	KB	Homo sapiens	IC50	>	10	ug/ml	8759172

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 NPC39092 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	631
0.1-0.2	6775
0.2-0.3	7516
0.3-0.4	11367
0.4-0.5	2350
0.5-0.6	1293
0.6-0.7	849
0.7-0.8	102
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8514	High Similarity	NPC130570
0.8362	Intermediate Similarity	NPC171393
0.8362	Intermediate Similarity	NPC295452
0.8241	Intermediate Similarity	NPC475070
0.8161	Intermediate Similarity	NPC476041
0.8161	Intermediate Similarity	NPC304926
0.7992	Intermediate Similarity	NPC74619
0.7957	Intermediate Similarity	NPC60006
0.7913	Intermediate Similarity	NPC245348
0.7822	Intermediate Similarity	NPC471603
0.7812	Intermediate Similarity	NPC5145
0.7746	Intermediate Similarity	NPC171171
0.7692	Intermediate Similarity	NPC6215
0.7671	Intermediate Similarity	NPC41982
0.7653	Intermediate Similarity	NPC204717
0.765	Intermediate Similarity	NPC324149
0.765	Intermediate Similarity	NPC99666
0.7632	Intermediate Similarity	NPC477610
0.7617	Intermediate Similarity	NPC314002
0.7606	Intermediate Similarity	NPC220765
0.7602	Intermediate Similarity	NPC476167
0.7591	Intermediate Similarity	NPC77555
0.7568	Intermediate Similarity	NPC176538
0.7557	Intermediate Similarity	NPC192315
0.7555	Intermediate Similarity	NPC282247
0.7533	Intermediate Similarity	NPC476116
0.752	Intermediate Similarity	NPC63109
0.749	Intermediate Similarity	NPC207686
0.7422	Intermediate Similarity	NPC211813
0.7418	Intermediate Similarity	NPC184964
0.7407	Intermediate Similarity	NPC41679
0.7387	Intermediate Similarity	NPC242209
0.7377	Intermediate Similarity	NPC477861
0.7375	Intermediate Similarity	NPC476451
0.7353	Intermediate Similarity	NPC132631
0.7353	Intermediate Similarity	NPC103687
0.735	Intermediate Similarity	NPC477609
0.7347	Intermediate Similarity	NPC81175
0.7325	Intermediate Similarity	NPC476124
0.7325	Intermediate Similarity	NPC476121
0.7319	Intermediate Similarity	NPC213530
0.7319	Intermediate Similarity	NPC193267
0.7313	Intermediate Similarity	NPC223427
0.7293	Intermediate Similarity	NPC477633
0.7292	Intermediate Similarity	NPC477608
0.7292	Intermediate Similarity	NPC477607
0.7283	Intermediate Similarity	NPC150447
0.7281	Intermediate Similarity	NPC470500
0.7277	Intermediate Similarity	NPC156704
0.7273	Intermediate Similarity	NPC472289
0.7261	Intermediate Similarity	NPC476465
0.7257	Intermediate Similarity	NPC249040
0.7254	Intermediate Similarity	NPC295228
0.7229	Intermediate Similarity	NPC178858
0.7227	Intermediate Similarity	NPC46580
0.722	Intermediate Similarity	NPC307963
0.722	Intermediate Similarity	NPC314954
0.7209	Intermediate Similarity	NPC314056
0.7208	Intermediate Similarity	NPC153467
0.7207	Intermediate Similarity	NPC92111
0.7195	Intermediate Similarity	NPC32771
0.7162	Intermediate Similarity	NPC76748
0.7156	Intermediate Similarity	NPC251090
0.7149	Intermediate Similarity	NPC253580
0.7149	Intermediate Similarity	NPC232727
0.7149	Intermediate Similarity	NPC156003
0.7148	Intermediate Similarity	NPC77101
0.7148	Intermediate Similarity	NPC478011
0.7148	Intermediate Similarity	NPC478012
0.7143	Intermediate Similarity	NPC276657
0.7136	Intermediate Similarity	NPC15102
0.7131	Intermediate Similarity	NPC471891
0.7131	Intermediate Similarity	NPC469554
0.7126	Intermediate Similarity	NPC478013
0.7124	Intermediate Similarity	NPC167860
0.7124	Intermediate Similarity	NPC123976
0.7121	Intermediate Similarity	NPC314176
0.7117	Intermediate Similarity	NPC296527
0.7113	Intermediate Similarity	NPC310118
0.7108	Intermediate Similarity	NPC473312
0.7107	Intermediate Similarity	NPC470126
0.7106	Intermediate Similarity	NPC266931
0.7105	Intermediate Similarity	NPC213308
0.7105	Intermediate Similarity	NPC315491
0.7105	Intermediate Similarity	NPC45459
0.7101	Intermediate Similarity	NPC255110
0.7094	Intermediate Similarity	NPC208284
0.7087	Intermediate Similarity	NPC476138
0.7087	Intermediate Similarity	NPC245816
0.7074	Intermediate Similarity	NPC469308
0.7064	Intermediate Similarity	NPC88363
0.7061	Intermediate Similarity	NPC101543
0.7057	Intermediate Similarity	NPC477634
0.7049	Intermediate Similarity	NPC69843
0.7046	Intermediate Similarity	NPC8022
0.7046	Intermediate Similarity	NPC470799
0.7045	Intermediate Similarity	NPC477549
0.7045	Intermediate Similarity	NPC48938
0.7042	Intermediate Similarity	NPC473317
0.7035	Intermediate Similarity	NPC326634
0.7029	Intermediate Similarity	NPC250178
0.702	Intermediate Similarity	NPC153400
0.7018	Intermediate Similarity	NPC248454
0.7016	Intermediate Similarity	NPC15801
0.7013	Intermediate Similarity	NPC53144
0.7013	Intermediate Similarity	NPC200836
0.7013	Intermediate Similarity	NPC476098
0.7012	Intermediate Similarity	NPC316756
0.6996	Remote Similarity	NPC473362
0.6996	Remote Similarity	NPC166492
0.6988	Remote Similarity	NPC30540
0.6987	Remote Similarity	NPC264285
0.698	Remote Similarity	NPC326363
0.6975	Remote Similarity	NPC183407
0.6967	Remote Similarity	NPC110151
0.6967	Remote Similarity	NPC323244
0.6966	Remote Similarity	NPC82548
0.6966	Remote Similarity	NPC116555
0.6964	Remote Similarity	NPC128751
0.6964	Remote Similarity	NPC63279
0.6964	Remote Similarity	NPC246700
0.6957	Remote Similarity	NPC19872
0.6955	Remote Similarity	NPC125597
0.695	Remote Similarity	NPC478006
0.6949	Remote Similarity	NPC54981
0.6949	Remote Similarity	NPC242923
0.6941	Remote Similarity	NPC96890
0.694	Remote Similarity	NPC475774
0.6935	Remote Similarity	NPC97902
0.6935	Remote Similarity	NPC297642
0.6935	Remote Similarity	NPC325976
0.6933	Remote Similarity	NPC106833
0.6933	Remote Similarity	NPC470549
0.6933	Remote Similarity	NPC469497
0.693	Remote Similarity	NPC222018
0.6926	Remote Similarity	NPC214980
0.6926	Remote Similarity	NPC2497
0.6923	Remote Similarity	NPC88008
0.692	Remote Similarity	NPC316981
0.692	Remote Similarity	NPC128084
0.692	Remote Similarity	NPC26679
0.6916	Remote Similarity	NPC106937
0.691	Remote Similarity	NPC285558
0.6904	Remote Similarity	NPC170114
0.6901	Remote Similarity	NPC60621
0.6894	Remote Similarity	NPC478010
0.6894	Remote Similarity	NPC478009
0.6894	Remote Similarity	NPC477111
0.6892	Remote Similarity	NPC163055
0.6883	Remote Similarity	NPC121772
0.6883	Remote Similarity	NPC315957
0.688	Remote Similarity	NPC184225
0.688	Remote Similarity	NPC477113
0.688	Remote Similarity	NPC28945
0.6875	Remote Similarity	NPC27041
0.6872	Remote Similarity	NPC16352
0.687	Remote Similarity	NPC265576
0.6869	Remote Similarity	NPC470203
0.6864	Remote Similarity	NPC59269
0.6864	Remote Similarity	NPC185782
0.6856	Remote Similarity	NPC315467
0.6855	Remote Similarity	NPC328924
0.6851	Remote Similarity	NPC270918
0.6849	Remote Similarity	NPC294620
0.6849	Remote Similarity	NPC317054
0.6842	Remote Similarity	NPC329541
0.6836	Remote Similarity	NPC91868
0.6836	Remote Similarity	NPC63971
0.6835	Remote Similarity	NPC85273
0.6833	Remote Similarity	NPC72980
0.6822	Remote Similarity	NPC71238
0.6822	Remote Similarity	NPC131718
0.6822	Remote Similarity	NPC470204
0.682	Remote Similarity	NPC476287
0.6818	Remote Similarity	NPC308906
0.6815	Remote Similarity	NPC160666
0.681	Remote Similarity	NPC329793
0.6809	Remote Similarity	NPC472031
0.6809	Remote Similarity	NPC477635
0.6809	Remote Similarity	NPC477630
0.6809	Remote Similarity	NPC472067
0.6809	Remote Similarity	NPC26543
0.6809	Remote Similarity	NPC472066
0.6805	Remote Similarity	NPC469727
0.6803	Remote Similarity	NPC162748
0.6803	Remote Similarity	NPC470501
0.6803	Remote Similarity	NPC280272
0.6795	Remote Similarity	NPC314882
0.6793	Remote Similarity	NPC80596
0.6792	Remote Similarity	NPC250835
0.679	Remote Similarity	NPC132642
0.6789	Remote Similarity	NPC164664
0.6789	Remote Similarity	NPC24370
0.6789	Remote Similarity	NPC319232
0.6786	Remote Similarity	NPC101350
0.6786	Remote Similarity	NPC284678
0.6778	Remote Similarity	NPC219087
0.6776	Remote Similarity	NPC229893
0.6776	Remote Similarity	NPC92796
0.6776	Remote Similarity	NPC135141

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC39092 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	847
0.2-0.3	822
0.3-0.4	2023
0.4-0.5	2433
0.5-0.6	1612
0.6-0.7	973
0.7-0.8	123
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
0.7956	Intermediate Similarity	NPD7112	Discontinued
0.7759	Intermediate Similarity	NPD1258	Discontinued
0.7754	Intermediate Similarity	NPD2472	Approved
0.7754	Intermediate Similarity	NPD2471	Approved
0.7709	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7696	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7695	Intermediate Similarity	NPD6450	Phase 2
0.7665	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD3331	Phase 3
0.7522	Intermediate Similarity	NPD1197	Approved
0.7521	Intermediate Similarity	NPD2062	Phase 2
0.75	Intermediate Similarity	NPD5802	Phase 2
0.75	Intermediate Similarity	NPD7068	Approved
0.75	Intermediate Similarity	NPD7067	Approved
0.7489	Intermediate Similarity	NPD6958	Approved
0.7489	Intermediate Similarity	NPD6957	Approved
0.7467	Intermediate Similarity	NPD949	Phase 1
0.7456	Intermediate Similarity	NPD6545	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD3814	Phase 1
0.7425	Intermediate Similarity	NPD2021	Discontinued
0.7414	Intermediate Similarity	NPD6711	Approved
0.7412	Intermediate Similarity	NPD4612	Discontinued
0.7412	Intermediate Similarity	NPD3343	Phase 3
0.7398	Intermediate Similarity	NPD3959	Phase 2
0.7398	Intermediate Similarity	NPD3962	Phase 2
0.7397	Intermediate Similarity	NPD1259	Discontinued
0.7395	Intermediate Similarity	NPD6164	Phase 2
0.7395	Intermediate Similarity	NPD6165	Phase 2
0.7384	Intermediate Similarity	NPD4401	Phase 2
0.7384	Intermediate Similarity	NPD4403	Phase 3
0.7371	Intermediate Similarity	NPD8442	Discontinued
0.7345	Intermediate Similarity	NPD3015	Discontinued
0.7336	Intermediate Similarity	NPD7227	Phase 3
0.7336	Intermediate Similarity	NPD7226	Phase 3
0.7325	Intermediate Similarity	NPD7052	Phase 1
0.7319	Intermediate Similarity	NPD534	Phase 2
0.7319	Intermediate Similarity	NPD537	Phase 2
0.7294	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD5828	Phase 2
0.7288	Intermediate Similarity	NPD6856	Discontinued
0.7287	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD459	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7948	Phase 1
0.7276	Intermediate Similarity	NPD8284	Discontinued
0.7273	Intermediate Similarity	NPD3014	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3013	Phase 3
0.7261	Intermediate Similarity	NPD2187	Approved
0.7261	Intermediate Similarity	NPD2189	Approved
0.7252	Intermediate Similarity	NPD2127	Suspended
0.7252	Intermediate Similarity	NPD994	Phase 2
0.7252	Intermediate Similarity	NPD996	Phase 2
0.7241	Intermediate Similarity	NPD7433	Phase 1
0.724	Intermediate Similarity	NPD4558	Phase 2
0.724	Intermediate Similarity	NPD2818	Discontinued
0.7238	Intermediate Similarity	NPD2955	Approved
0.7238	Intermediate Similarity	NPD2954	Approved
0.7222	Intermediate Similarity	NPD6742	Phase 2
0.7222	Intermediate Similarity	NPD6743	Phase 2
0.722	Intermediate Similarity	NPD1038	Approved
0.7211	Intermediate Similarity	NPD6243	Phase 3
0.7211	Intermediate Similarity	NPD6244	Phase 3
0.721	Intermediate Similarity	NPD2794	Discontinued
0.7198	Intermediate Similarity	NPD4990	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD1873	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD5018	Phase 3
0.7175	Intermediate Similarity	NPD4615	Phase 2
0.7171	Intermediate Similarity	NPD5644	Phase 1
0.7167	Intermediate Similarity	NPD3938	Phase 1
0.7162	Intermediate Similarity	NPD1043	Phase 3
0.7161	Intermediate Similarity	NPD7423	Phase 2
0.7149	Intermediate Similarity	NPD7188	Phase 3
0.7149	Intermediate Similarity	NPD4511	Phase 1
0.7143	Intermediate Similarity	NPD796	Phase 2
0.7143	Intermediate Similarity	NPD5428	Discontinued
0.7143	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD7926	Phase 2
0.7125	Intermediate Similarity	NPD5045	Phase 2
0.712	Intermediate Similarity	NPD5047	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4442	Phase 2
0.7112	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD5529	Phase 1
0.7108	Intermediate Similarity	NPD6473	Phase 1
0.7108	Intermediate Similarity	NPD3914	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1910	Approved
0.7107	Intermediate Similarity	NPD1911	Approved
0.7105	Intermediate Similarity	NPD484	Approved
0.7102	Intermediate Similarity	NPD4080	Discontinued
0.7102	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD4555	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD4886	Phase 2
0.7083	Intermediate Similarity	NPD5065	Approved
0.7082	Intermediate Similarity	NPD7409	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD6572	Phase 2
0.708	Intermediate Similarity	NPD6573	Phase 3
0.7078	Intermediate Similarity	NPD1895	Discontinued
0.7076	Intermediate Similarity	NPD5413	Phase 2
0.7075	Intermediate Similarity	NPD6482	Phase 1
0.7074	Intermediate Similarity	NPD4318	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6970	Phase 2
0.7066	Intermediate Similarity	NPD6352	Phase 2
0.7059	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD5425	Phase 1
0.7056	Intermediate Similarity	NPD1915	Phase 1
0.7056	Intermediate Similarity	NPD4795	Phase 2
0.7051	Intermediate Similarity	NPD3843	Clinical (unspecified phase)
0.7046	Intermediate Similarity	NPD6643	Discontinued
0.7046	Intermediate Similarity	NPD5612	Discontinued
0.7035	Intermediate Similarity	NPD4998	Phase 3
0.7035	Intermediate Similarity	NPD4999	Phase 3
0.7033	Intermediate Similarity	NPD7415	Suspended
0.7027	Intermediate Similarity	NPD706	Phase 1
0.702	Intermediate Similarity	NPD8004	Discontinued
0.7018	Intermediate Similarity	NPD3469	Phase 3
0.7013	Intermediate Similarity	NPD4044	Discontinued
0.7012	Intermediate Similarity	NPD1954	Phase 1
0.7012	Intermediate Similarity	NPD1941	Approved
0.7011	Intermediate Similarity	NPD8525	Approved
0.7008	Intermediate Similarity	NPD6155	Phase 1
0.7004	Intermediate Similarity	NPD5911	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD2757	Phase 2
0.7	Intermediate Similarity	NPD3872	Phase 3
0.6996	Remote Similarity	NPD7603	Discontinued
0.6996	Remote Similarity	NPD7051	Phase 3
0.6996	Remote Similarity	NPD7050	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD2762	Phase 2
0.6975	Remote Similarity	NPD1556	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD2880	Discontinued
0.6973	Remote Similarity	NPD5949	Phase 3
0.6972	Remote Similarity	NPD7856	Phase 2
0.6972	Remote Similarity	NPD7857	Phase 3
0.6971	Remote Similarity	NPD4414	Discontinued
0.697	Remote Similarity	NPD6132	Phase 1
0.6967	Remote Similarity	NPD4856	Approved
0.6967	Remote Similarity	NPD4855	Phase 1
0.6955	Remote Similarity	NPD6595	Phase 3
0.6953	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1744	Approved
0.6943	Remote Similarity	NPD6469	Phase 3
0.6943	Remote Similarity	NPD5885	Approved
0.6943	Remote Similarity	NPD6468	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD3838	Phase 3
0.693	Remote Similarity	NPD3127	Clinical (unspecified phase)
0.692	Remote Similarity	NPD2414	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD2440	Phase 3
0.6917	Remote Similarity	NPD2441	Approved
0.6916	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD802	Phase 2
0.6916	Remote Similarity	NPD6265	Discontinued
0.6913	Remote Similarity	NPD8396	Approved
0.6913	Remote Similarity	NPD8395	Approved
0.6911	Remote Similarity	NPD6207	Discovery
0.6909	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD6463	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7726	Phase 1
0.69	Remote Similarity	NPD3830	Phase 1
0.6894	Remote Similarity	NPD2443	Approved
0.6894	Remote Similarity	NPD2442	Approved
0.6892	Remote Similarity	NPD6992	Phase 2
0.6889	Remote Similarity	NPD7884	Discontinued
0.6889	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD5270	Discontinued
0.6885	Remote Similarity	NPD5703	Discontinued
0.6883	Remote Similarity	NPD1740	Approved
0.6883	Remote Similarity	NPD1739	Approved
0.688	Remote Similarity	NPD2008	Discontinued
0.6875	Remote Similarity	NPD2793	Discontinued
0.6875	Remote Similarity	NPD6956	Phase 1
0.6875	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7980	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD3233	Phase 2
0.6872	Remote Similarity	NPD3234	Phase 3
0.6872	Remote Similarity	NPD7127	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6760	Discontinued
0.6867	Remote Similarity	NPD2364	Suspended
0.6864	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD1273	Discontinued
0.6856	Remote Similarity	NPD6278	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6844	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3403	Clinical (unspecified phase)
0.684	Remote Similarity	NPD6264	Discontinued
0.684	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7929	Approved
0.6838	Remote Similarity	NPD7928	Approved
0.6833	Remote Similarity	NPD8421	Discontinued
0.6831	Remote Similarity	NPD4439	Discontinued
0.6831	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD8292	Phase 2
0.6827	Remote Similarity	NPD4306	Phase 1
0.6822	Remote Similarity	NPD6462	Clinical (unspecified phase)
0.682	Remote Similarity	NPD2847	Phase 2
0.6815	Remote Similarity	NPD1504	Discontinued
0.6809	Remote Similarity	NPD6403	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD5998	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD8101	Phase 3

Structure

NPC39092 OpenBabel07101718332D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.4894 -2.1160 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 -2.0725 1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4304 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5644 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5644 -1.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4304 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -1.9544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -0.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 N 0 3 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 -8.2964 -1.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.3849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 1 21 1 M END $$$$

External Identifiers

PubChem CID	11279216
ChEMBL	CHEMBL469626
ZINC

Physicochemical Properties

Molecular Weight:	339.13
ALogP:	-1.3515
MLogP:	2.78
XLogP:	2.602
# Rotatable Bonds:	7
Polar Surface Area:	83.02
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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