NPASS Natural Product

Natural Product: NPC41257

Natural Product ID:	NPC41257
Common Name:	n.a.
IUPAC Name:
Synonyms:	Rel-Hapalindole X
Molecular Formula:	C21H22N2
Standard InCHIKey:	DYEJLTKYPWPEJT-MVHCQYFOSA-N
Standard InCHI:	InChI=1S/C21H22N2/c1-6-13-10-16-19(20(22-5)12(13)2)14-11-23-17-9-7-8-15(18(14)17)21(16,3)4/h6-9,11,13,16,19-20,23H,1-2,10H2,3-4H3/t13-,16+,19-,20-/m0/s1
Canonical SMILES:	[C-]#[N+][C@H]1C(=C)[C@@H](C=C)C[C@@H]2[C@@H]1c1c[nH]c3c1c(C2(C)C)ccc3
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
NPO33270	westiellopsis sp.	Species	Hapalosiphonaceae	Bacteria				PMID[22863526]
NPO2286	Fischerella muscicola	Species	Hapalosiphonaceae	Bacteria				PMID[22863526]

Biological Activity

Activity Type	# Activity
IC50	6
MIC	6

Activity Type	# Activity
Cell Line	6
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	2500	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	9100	nM	Open TG-GATES in vivo data: Biochemistry
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	78800	nM	23591111
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	100000	nM	10780917
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100000	nM	11000028
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	35200	nM	25918997
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	35400	nM	10978207
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	24800	nM	18227183
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	2500	nM	DrugMatrix in vivo data: Hematology
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	23500	nM	24900585
NPT4490	Cell Line	IMR-90	Homo sapiens	IC50	=	113200	nM	3373220
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	23000	nM	26288696

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 NPC41257 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	769
0.1-0.2	4723
0.2-0.3	16026
0.3-0.4	5434
0.4-0.5	1624
0.5-0.6	1170
0.6-0.7	727
0.7-0.8	304
0.8-0.85	73
0.85-0.9	34
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9796	High Similarity	NPC286427
0.9467	High Similarity	NPC318065
0.9467	High Similarity	NPC56765
0.9467	High Similarity	NPC206819
0.9067	High Similarity	NPC33421
0.8933	High Similarity	NPC477134
0.8924	High Similarity	NPC194411
0.8912	High Similarity	NPC469784
0.8912	High Similarity	NPC469767
0.8912	High Similarity	NPC469768
0.8912	High Similarity	NPC469783
0.8912	High Similarity	NPC469779
0.8912	High Similarity	NPC469780
0.8912	High Similarity	NPC469761
0.891	High Similarity	NPC90723
0.8903	High Similarity	NPC215584
0.8903	High Similarity	NPC44773
0.8851	High Similarity	NPC469766
0.8844	High Similarity	NPC73767
0.8836	High Similarity	NPC84911
0.8816	High Similarity	NPC53947
0.8767	High Similarity	NPC96102
0.8767	High Similarity	NPC261195
0.8767	High Similarity	NPC29886
0.8758	High Similarity	NPC275305
0.8758	High Similarity	NPC37423
0.8716	High Similarity	NPC110126
0.8712	High Similarity	NPC215795
0.8712	High Similarity	NPC176199
0.8707	High Similarity	NPC105127
0.8658	High Similarity	NPC279081
0.8654	High Similarity	NPC216643
0.865	High Similarity	NPC68354
0.8618	High Similarity	NPC288838
0.859	High Similarity	NPC51054
0.8553	High Similarity	NPC314372
0.8543	High Similarity	NPC190296
0.8533	High Similarity	NPC230002
0.8509	High Similarity	NPC201700
0.8493	Intermediate Similarity	NPC82295
0.8467	Intermediate Similarity	NPC312092
0.8462	Intermediate Similarity	NPC325903
0.8452	Intermediate Similarity	NPC24678
0.8452	Intermediate Similarity	NPC105818
0.8434	Intermediate Similarity	NPC300688
0.8424	Intermediate Similarity	NPC151939
0.8397	Intermediate Similarity	NPC470233
0.8387	Intermediate Similarity	NPC321911
0.8377	Intermediate Similarity	NPC143872
0.8344	Intermediate Similarity	NPC469763
0.8344	Intermediate Similarity	NPC25008
0.8344	Intermediate Similarity	NPC259644
0.8344	Intermediate Similarity	NPC73952
0.8344	Intermediate Similarity	NPC469760
0.8344	Intermediate Similarity	NPC469765
0.8344	Intermediate Similarity	NPC469786
0.8323	Intermediate Similarity	NPC201380
0.8323	Intermediate Similarity	NPC179787
0.8323	Intermediate Similarity	NPC469811
0.8323	Intermediate Similarity	NPC471957
0.8312	Intermediate Similarity	NPC159856
0.8291	Intermediate Similarity	NPC80597
0.8291	Intermediate Similarity	NPC212376
0.8291	Intermediate Similarity	NPC75540
0.8291	Intermediate Similarity	NPC211572
0.8291	Intermediate Similarity	NPC70922
0.8289	Intermediate Similarity	NPC2949
0.8267	Intermediate Similarity	NPC325252
0.8258	Intermediate Similarity	NPC63545
0.8256	Intermediate Similarity	NPC95783
0.825	Intermediate Similarity	NPC92796
0.825	Intermediate Similarity	NPC135141
0.8243	Intermediate Similarity	NPC475450
0.8235	Intermediate Similarity	NPC63157
0.8235	Intermediate Similarity	NPC473868
0.8228	Intermediate Similarity	NPC200214
0.8221	Intermediate Similarity	NPC49954
0.8221	Intermediate Similarity	NPC474561
0.8212	Intermediate Similarity	NPC150259
0.821	Intermediate Similarity	NPC162799
0.8205	Intermediate Similarity	NPC21605
0.8188	Intermediate Similarity	NPC473930
0.8176	Intermediate Similarity	NPC22079
0.8176	Intermediate Similarity	NPC475428
0.8171	Intermediate Similarity	NPC63751
0.817	Intermediate Similarity	NPC59084
0.8165	Intermediate Similarity	NPC470823
0.8161	Intermediate Similarity	NPC315617
0.8161	Intermediate Similarity	NPC316359
0.8158	Intermediate Similarity	NPC169433
0.8155	Intermediate Similarity	NPC213468
0.8146	Intermediate Similarity	NPC218268
0.8125	Intermediate Similarity	NPC469785
0.8113	Intermediate Similarity	NPC141926
0.811	Intermediate Similarity	NPC160105
0.8108	Intermediate Similarity	NPC473587
0.8105	Intermediate Similarity	NPC88097
0.8098	Intermediate Similarity	NPC317105
0.8092	Intermediate Similarity	NPC314102
0.8092	Intermediate Similarity	NPC251722
0.8079	Intermediate Similarity	NPC198988
0.8075	Intermediate Similarity	NPC469762
0.8063	Intermediate Similarity	NPC34844
0.8057	Intermediate Similarity	NPC314058
0.8057	Intermediate Similarity	NPC316018
0.805	Intermediate Similarity	NPC216713
0.8041	Intermediate Similarity	NPC473762
0.8037	Intermediate Similarity	NPC470203
0.8037	Intermediate Similarity	NPC282231
0.8036	Intermediate Similarity	NPC280852
0.8027	Intermediate Similarity	NPC250361
0.8	Intermediate Similarity	NPC179365
0.7988	Intermediate Similarity	NPC194640
0.7988	Intermediate Similarity	NPC311276
0.7975	Intermediate Similarity	NPC470204
0.7975	Intermediate Similarity	NPC122141
0.7975	Intermediate Similarity	NPC279918
0.7964	Intermediate Similarity	NPC201634
0.7963	Intermediate Similarity	NPC236711
0.7955	Intermediate Similarity	NPC47190
0.7933	Intermediate Similarity	NPC282398
0.7929	Intermediate Similarity	NPC474958
0.7925	Intermediate Similarity	NPC37548
0.7925	Intermediate Similarity	NPC2272
0.7917	Intermediate Similarity	NPC314603
0.7917	Intermediate Similarity	NPC477611
0.7914	Intermediate Similarity	NPC474880
0.7914	Intermediate Similarity	NPC221786
0.7914	Intermediate Similarity	NPC475990
0.7907	Intermediate Similarity	NPC19679
0.7901	Intermediate Similarity	NPC184476
0.7895	Intermediate Similarity	NPC314919
0.7882	Intermediate Similarity	NPC59269
0.7879	Intermediate Similarity	NPC472587
0.7879	Intermediate Similarity	NPC40779
0.7877	Intermediate Similarity	NPC41174
0.7877	Intermediate Similarity	NPC229332
0.7875	Intermediate Similarity	NPC40070
0.7857	Intermediate Similarity	NPC125746
0.7848	Intermediate Similarity	NPC204141
0.784	Intermediate Similarity	NPC38736
0.7834	Intermediate Similarity	NPC20144
0.7821	Intermediate Similarity	NPC115611
0.7812	Intermediate Similarity	NPC187951
0.7811	Intermediate Similarity	NPC313791
0.7799	Intermediate Similarity	NPC316069
0.7798	Intermediate Similarity	NPC280548
0.7785	Intermediate Similarity	NPC242556
0.7784	Intermediate Similarity	NPC54988
0.7765	Intermediate Similarity	NPC195239
0.7765	Intermediate Similarity	NPC293216
0.7765	Intermediate Similarity	NPC157828
0.7758	Intermediate Similarity	NPC131718
0.7758	Intermediate Similarity	NPC229173
0.775	Intermediate Similarity	NPC470111
0.7744	Intermediate Similarity	NPC167635
0.7744	Intermediate Similarity	NPC193740
0.773	Intermediate Similarity	NPC470507
0.7727	Intermediate Similarity	NPC317030
0.7725	Intermediate Similarity	NPC17751
0.7725	Intermediate Similarity	NPC280864
0.7722	Intermediate Similarity	NPC11445
0.7703	Intermediate Similarity	NPC46358
0.7702	Intermediate Similarity	NPC124005
0.7697	Intermediate Similarity	NPC6436
0.7697	Intermediate Similarity	NPC230869
0.7683	Intermediate Similarity	NPC285469
0.7679	Intermediate Similarity	NPC49217
0.7674	Intermediate Similarity	NPC248454
0.767	Intermediate Similarity	NPC94752
0.7665	Intermediate Similarity	NPC149265
0.7657	Intermediate Similarity	NPC228835
0.7651	Intermediate Similarity	NPC27740
0.7647	Intermediate Similarity	NPC82331
0.7647	Intermediate Similarity	NPC470498
0.7644	Intermediate Similarity	NPC233936
0.7643	Intermediate Similarity	NPC104483
0.763	Intermediate Similarity	NPC11126
0.7627	Intermediate Similarity	NPC204565
0.7625	Intermediate Similarity	NPC470440
0.7619	Intermediate Similarity	NPC274229
0.7614	Intermediate Similarity	NPC308931
0.7614	Intermediate Similarity	NPC99939
0.7614	Intermediate Similarity	NPC15102
0.7614	Intermediate Similarity	NPC476319
0.7605	Intermediate Similarity	NPC16667
0.7584	Intermediate Similarity	NPC65215
0.7584	Intermediate Similarity	NPC173028
0.7576	Intermediate Similarity	NPC476464
0.7572	Intermediate Similarity	NPC145885
0.7572	Intermediate Similarity	NPC14113
0.7572	Intermediate Similarity	NPC84827
0.7572	Intermediate Similarity	NPC284775
0.756	Intermediate Similarity	NPC271797
0.756	Intermediate Similarity	NPC21174
0.756	Intermediate Similarity	NPC102423
0.7543	Intermediate Similarity	NPC470677
0.7541	Intermediate Similarity	NPC265576
0.753	Intermediate Similarity	NPC129721
0.7529	Intermediate Similarity	NPC154293

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC41257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	359
0.1-0.2	735
0.2-0.3	1172
0.3-0.4	1904
0.4-0.5	2308
0.5-0.6	1688
0.6-0.7	763
0.7-0.8	185
0.8-0.85	28
0.85-0.9	18
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9408	High Similarity	NPD3323	Discontinued
0.8987	High Similarity	NPD3610	Approved
0.8987	High Similarity	NPD3609	Approved
0.8973	High Similarity	NPD786	Approved
0.8851	High Similarity	NPD1722	Approved
0.8816	High Similarity	NPD2172	Phase 1
0.8767	High Similarity	NPD198	Clinical (unspecified phase)
0.8765	High Similarity	NPD4181	Approved
0.875	High Similarity	NPD4374	Clinical (unspecified phase)
0.875	High Similarity	NPD3100	Discontinued
0.8733	High Similarity	NPD5254	Discontinued
0.8704	High Similarity	NPD4075	Phase 2
0.865	High Similarity	NPD3506	Approved
0.865	High Similarity	NPD3505	Approved
0.8642	High Similarity	NPD4128	Approved
0.8625	High Similarity	NPD4779	Clinical (unspecified phase)
0.8598	High Similarity	NPD4076	Approved
0.8598	High Similarity	NPD4079	Approved
0.85	High Similarity	NPD5744	Clinical (unspecified phase)
0.8411	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD5315	Discontinued
0.8354	Intermediate Similarity	NPD2580	Discontinued
0.8353	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD2837	Discontinued
0.8313	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD1853	Clinical (unspecified phase)
0.8246	Intermediate Similarity	NPD3961	Discontinued
0.8182	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD2640	Approved
0.8171	Intermediate Similarity	NPD2641	Approved
0.8141	Intermediate Similarity	NPD1683	Approved
0.814	Intermediate Similarity	NPD8431	Approved
0.8133	Intermediate Similarity	NPD4112	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD1404	Approved
0.8086	Intermediate Similarity	NPD1403	Approved
0.8061	Intermediate Similarity	NPD4640	Approved
0.8061	Intermediate Similarity	NPD4639	Approved
0.8061	Intermediate Similarity	NPD4638	Approved
0.8061	Intermediate Similarity	NPD2185	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD2960	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2642	Approved
0.8	Intermediate Similarity	NPD6277	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2639	Approved
0.7987	Intermediate Similarity	NPD4462	Approved
0.7987	Intermediate Similarity	NPD4463	Approved
0.7978	Intermediate Similarity	NPD6664	Approved
0.7976	Intermediate Similarity	NPD5065	Approved
0.7975	Intermediate Similarity	NPD4547	Phase 3
0.7974	Intermediate Similarity	NPD1262	Discovery
0.7933	Intermediate Similarity	NPD3476	Approved
0.7933	Intermediate Similarity	NPD3475	Approved
0.7895	Intermediate Similarity	NPD4030	Approved
0.7895	Intermediate Similarity	NPD3385	Approved
0.7895	Intermediate Similarity	NPD4028	Approved
0.7895	Intermediate Similarity	NPD4029	Approved
0.7874	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD2119	Approved
0.7852	Intermediate Similarity	NPD992	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD991	Phase 2
0.7852	Intermediate Similarity	NPD2118	Approved
0.7844	Intermediate Similarity	NPD5021	Discontinued
0.7843	Intermediate Similarity	NPD4880	Discontinued
0.7841	Intermediate Similarity	NPD5145	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD975	Approved
0.784	Intermediate Similarity	NPD977	Approved
0.784	Intermediate Similarity	NPD976	Approved
0.7816	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD5106	Approved
0.7803	Intermediate Similarity	NPD5105	Approved
0.7791	Intermediate Similarity	NPD6595	Phase 3
0.7785	Intermediate Similarity	NPD1918	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3944	Approved
0.7778	Intermediate Similarity	NPD3942	Approved
0.7778	Intermediate Similarity	NPD2144	Approved
0.7771	Intermediate Similarity	NPD6217	Discontinued
0.7748	Intermediate Similarity	NPD3654	Approved
0.7746	Intermediate Similarity	NPD1895	Discontinued
0.7746	Intermediate Similarity	NPD3038	Discontinued
0.7727	Intermediate Similarity	NPD2310	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD2007	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD2006	Phase 2
0.7702	Intermediate Similarity	NPD2430	Phase 2
0.7692	Intermediate Similarity	NPD5436	Phase 1
0.7683	Intermediate Similarity	NPD2150	Discontinued
0.7683	Intermediate Similarity	NPD2748	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD3583	Phase 2
0.7628	Intermediate Similarity	NPD6554	Approved
0.7628	Intermediate Similarity	NPD45	Approved
0.76	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD3112	Approved
0.7576	Intermediate Similarity	NPD3113	Approved
0.7576	Intermediate Similarity	NPD3114	Approved
0.7576	Intermediate Similarity	NPD3115	Approved
0.7569	Intermediate Similarity	NPD7619	Phase 3
0.7569	Intermediate Similarity	NPD7618	Phase 3
0.7558	Intermediate Similarity	NPD3799	Suspended
0.7544	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD6281	Approved
0.753	Intermediate Similarity	NPD2865	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD5590	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2165	Phase 1
0.75	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1332	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD1326	Approved
0.7485	Intermediate Similarity	NPD1325	Approved
0.747	Intermediate Similarity	NPD473	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD482	Approved
0.7455	Intermediate Similarity	NPD3339	Approved
0.7443	Intermediate Similarity	NPD1708	Approved
0.7443	Intermediate Similarity	NPD1707	Approved
0.7443	Intermediate Similarity	NPD4649	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD1327	Discontinued
0.7425	Intermediate Similarity	NPD1192	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD4703	Approved
0.7423	Intermediate Similarity	NPD4702	Approved
0.7421	Intermediate Similarity	NPD768	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD2092	Phase 2
0.7401	Intermediate Similarity	NPD3320	Approved
0.7401	Intermediate Similarity	NPD2094	Phase 2
0.7401	Intermediate Similarity	NPD2095	Phase 2
0.7401	Intermediate Similarity	NPD3318	Approved
0.7401	Intermediate Similarity	NPD3319	Phase 1
0.7396	Intermediate Similarity	NPD2385	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4641	Discontinued
0.7377	Intermediate Similarity	NPD7024	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1248	Discontinued
0.7366	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7564	Discontinued
0.736	Intermediate Similarity	NPD2096	Phase 2
0.736	Intermediate Similarity	NPD2091	Phase 2
0.7342	Intermediate Similarity	NPD1253	Approved
0.7342	Intermediate Similarity	NPD1255	Approved
0.7342	Intermediate Similarity	NPD1254	Approved
0.7342	Intermediate Similarity	NPD1256	Approved
0.7341	Intermediate Similarity	NPD6828	Phase 2
0.7341	Intermediate Similarity	NPD6827	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6278	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD268	Approved
0.7333	Intermediate Similarity	NPD270	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD271	Approved
0.733	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD2390	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD9583	Approved
0.7312	Intermediate Similarity	NPD2069	Approved
0.7312	Intermediate Similarity	NPD2068	Approved
0.7312	Intermediate Similarity	NPD2073	Approved
0.7312	Intermediate Similarity	NPD2071	Approved
0.7312	Intermediate Similarity	NPD2075	Approved
0.7312	Intermediate Similarity	NPD2074	Approved
0.7312	Intermediate Similarity	NPD2070	Approved
0.7312	Intermediate Similarity	NPD2072	Approved
0.731	Intermediate Similarity	NPD4550	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7948	Phase 1
0.7288	Intermediate Similarity	NPD5473	Discontinued
0.7284	Intermediate Similarity	NPD4047	Discontinued
0.7268	Intermediate Similarity	NPD8094	Discontinued
0.7263	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7957	Phase 1
0.7256	Intermediate Similarity	NPD1528	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD715	Phase 3
0.7238	Intermediate Similarity	NPD7394	Phase 2
0.7235	Intermediate Similarity	NPD6454	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8386	Phase 2
0.7228	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD8093	Discontinued
0.72	Intermediate Similarity	NPD750	Phase 2
0.7197	Intermediate Similarity	NPD1251	Discontinued
0.7193	Intermediate Similarity	NPD6771	Discontinued
0.7191	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD2481	Approved
0.7191	Intermediate Similarity	NPD2479	Phase 3
0.719	Intermediate Similarity	NPD9357	Approved
0.7188	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD2793	Discontinued
0.7181	Intermediate Similarity	NPD9396	Approved
0.7181	Intermediate Similarity	NPD9392	Approved
0.7179	Intermediate Similarity	NPD947	Approved
0.7175	Intermediate Similarity	NPD7111	Discontinued
0.7174	Intermediate Similarity	NPD3404	Approved
0.7162	Intermediate Similarity	NPD269	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD1598	Discontinued
0.7158	Intermediate Similarity	NPD6133	Discontinued
0.7152	Intermediate Similarity	NPD7469	Discontinued
0.7151	Intermediate Similarity	NPD5806	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3117	Approved
0.7143	Intermediate Similarity	NPD3116	Approved
0.7135	Intermediate Similarity	NPD3341	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD1227	Phase 2
0.7126	Intermediate Similarity	NPD1030	Approved
0.7126	Intermediate Similarity	NPD1027	Approved

Structure

NPC41257 OpenBabel07101718192D 23 26 0 0 1 0 0 0 0 0999 V2000 1.5702 -2.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -2.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.5702 -1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3399 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.2197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9534 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.4066 0.0000 C 0 0 1 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 -1.3399 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7164 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 22 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 6 1 1 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 10 1 1 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 19 14 1 6 0 0 0 19 20 1 0 0 0 0 20 22 1 1 0 0 0 M CHG 2 5 -1 22 1 M END $$$$

External Identifiers

PubChem CID	66553679
ChEMBL	CHEMBL2071354
ZINC

Physicochemical Properties

Molecular Weight:	302.18
ALogP:	0.1784
MLogP:	3.55
XLogP:	4.694
# Rotatable Bonds:	3
Polar Surface Area:	20.15
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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