NPASS Natural Product

Natural Product: NPC97525

Natural Product ID:	NPC97525
Common Name:	Emindole Sb
IUPAC Name:
Synonyms:	Emindole Sb
Molecular Formula:	C28H39NO
Standard InCHIKey:	XOLHQUYGSUGTQA-DFGZTGKASA-N
Standard InCHI:	InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1
Canonical SMILES:	CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO8763	Erythrina herbacea	Species	Fabaceae	Eukaryota	UNPD*
NPO15125.2	Taxus wallichiana var. wallichiana	Varieties	Taxaceae	Eukaryota	UNPD*
NPO6764	Dianthus japonicus	Species	Caryophyllaceae	Eukaryota	UNPD*
NPO10069	Chaptalia nutans	Species	Asteraceae	Eukaryota	UNPD*
NPO2010	Viburnum ichangense	Species	Adoxaceae	Eukaryota	UNPD*
NPO2803	Lyonetia clerkella	Species	Lyonetiidae	Eukaryota	UNPD*
NPO10990	Myristica surinamensis	Species	Myristicaceae	Eukaryota	UNPD*
NPO8958	Centella erecta	Species	Apiaceae	Eukaryota	UNPD*
NPO9915	Pieris brassicae	Species	Pieridae	Eukaryota	UNPD*
NPO3117	Aconitum legendrei	Species	Ranunculaceae	Eukaryota	UNPD*
NPO9135	Ligularia fauriei	Species	Asteraceae	Eukaryota	UNPD*
NPO9566	Abies canadensis	Species	Pinaceae	Eukaryota	UNPD*
NPO1072	Aspergillus oryzae	Species	Aspergillaceae	Eukaryota	PMID[20797856]
NPO32542	penicillium camemberti oucmdz-1492	Species	Aspergillaceae	Eukaryota	PMID[23886345]
NPO302	Penicillium thiersii	Species	Aspergillaceae	Eukaryota	UNPD*
NPO16983	Persea obovatifolia	Species	Lauraceae	Eukaryota	UNPD*
NPO11104	Diadema antillarum	Species	Diadematidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	6
Ki	2
Others	4

Activity Type	# Activity
Cell Line	3
Individual Protein	7
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	60.3	%	20797856
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	16.4	%	20797856
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	26200	nM	23886345
NPT4119	Individual Protein	N-arachidonyl glycine receptor	Homo sapiens	IC50	>	10000	nM	24471526
NPT4120	Individual Protein	G-protein coupled receptor 55	Homo sapiens	IC50	>	10000	nM	24471526
NPT4120	Individual Protein	G-protein coupled receptor 55	Homo sapiens	Inhibition	=	12	%	24471526
NPT4119	Individual Protein	N-arachidonyl glycine receptor	Homo sapiens	Inhibition	=	37	%	24471526
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	2240	nM	24471526
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	7050	nM	24471526
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	19000	nM	24273638
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	21300	nM	24273638
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	10100	nM	24273638

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 NPC97525 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	254
0.1-0.2	1329
0.2-0.3	4382
0.3-0.4	16745
0.4-0.5	5446
0.5-0.6	1539
0.6-0.7	878
0.7-0.8	282
0.8-0.85	20
0.85-0.9	6
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9688	High Similarity	NPC198339
0.9506	High Similarity	NPC302191
0.939	High Similarity	NPC165201
0.9337	High Similarity	NPC119700
0.9264	High Similarity	NPC6093
0.9226	High Similarity	NPC206967
0.9068	High Similarity	NPC154293
0.9053	High Similarity	NPC34271
0.8976	High Similarity	NPC300688
0.896	High Similarity	NPC231342
0.8824	High Similarity	NPC99428
0.875	High Similarity	NPC473747
0.8652	High Similarity	NPC475151
0.8631	High Similarity	NPC151939
0.8494	Intermediate Similarity	NPC201700
0.8453	Intermediate Similarity	NPC123019
0.8415	Intermediate Similarity	NPC18661
0.8333	Intermediate Similarity	NPC475165
0.8324	Intermediate Similarity	NPC19679
0.8324	Intermediate Similarity	NPC205403
0.8289	Intermediate Similarity	NPC250129
0.8268	Intermediate Similarity	NPC181502
0.8268	Intermediate Similarity	NPC85066
0.8229	Intermediate Similarity	NPC476319
0.8176	Intermediate Similarity	NPC126492
0.8158	Intermediate Similarity	NPC471284
0.8148	Intermediate Similarity	NPC235900
0.8129	Intermediate Similarity	NPC34508
0.8081	Intermediate Similarity	NPC189812
0.8081	Intermediate Similarity	NPC329688
0.8063	Intermediate Similarity	NPC311330
0.8021	Intermediate Similarity	NPC187456
0.8012	Intermediate Similarity	NPC285469
0.801	Intermediate Similarity	NPC473547
0.7979	Intermediate Similarity	NPC96131
0.7975	Intermediate Similarity	NPC477134
0.7969	Intermediate Similarity	NPC97388
0.7943	Intermediate Similarity	NPC270009
0.7941	Intermediate Similarity	NPC470508
0.7929	Intermediate Similarity	NPC16667
0.7907	Intermediate Similarity	NPC280548
0.7904	Intermediate Similarity	NPC469785
0.7882	Intermediate Similarity	NPC40779
0.7882	Intermediate Similarity	NPC311276
0.7874	Intermediate Similarity	NPC472586
0.7857	Intermediate Similarity	NPC469762
0.7853	Intermediate Similarity	NPC192270
0.7845	Intermediate Similarity	NPC95783
0.7844	Intermediate Similarity	NPC207726
0.7844	Intermediate Similarity	NPC470507
0.7819	Intermediate Similarity	NPC477135
0.7816	Intermediate Similarity	NPC472123
0.7811	Intermediate Similarity	NPC67056
0.7791	Intermediate Similarity	NPC242556
0.7784	Intermediate Similarity	NPC469765
0.7784	Intermediate Similarity	NPC25008
0.7784	Intermediate Similarity	NPC469763
0.7784	Intermediate Similarity	NPC469786
0.7784	Intermediate Similarity	NPC259644
0.7784	Intermediate Similarity	NPC473650
0.7784	Intermediate Similarity	NPC160527
0.7784	Intermediate Similarity	NPC73952
0.7784	Intermediate Similarity	NPC293472
0.7784	Intermediate Similarity	NPC469760
0.7771	Intermediate Similarity	NPC475450
0.7766	Intermediate Similarity	NPC61813
0.7749	Intermediate Similarity	NPC61637
0.7746	Intermediate Similarity	NPC317430
0.7742	Intermediate Similarity	NPC477044
0.7742	Intermediate Similarity	NPC477041
0.774	Intermediate Similarity	NPC213468
0.774	Intermediate Similarity	NPC472443
0.7738	Intermediate Similarity	NPC70922
0.7738	Intermediate Similarity	NPC80597
0.7738	Intermediate Similarity	NPC75540
0.7738	Intermediate Similarity	NPC212376
0.7738	Intermediate Similarity	NPC211572
0.7738	Intermediate Similarity	NPC471458
0.7722	Intermediate Similarity	NPC473930
0.7711	Intermediate Similarity	NPC37548
0.7711	Intermediate Similarity	NPC124005
0.7709	Intermediate Similarity	NPC472108
0.7709	Intermediate Similarity	NPC472444
0.7709	Intermediate Similarity	NPC139291
0.7708	Intermediate Similarity	NPC284102
0.7707	Intermediate Similarity	NPC475428
0.7701	Intermediate Similarity	NPC477045
0.7701	Intermediate Similarity	NPC476175
0.7692	Intermediate Similarity	NPC46413
0.7692	Intermediate Similarity	NPC184476
0.7667	Intermediate Similarity	NPC472294
0.7665	Intermediate Similarity	NPC33421
0.7662	Intermediate Similarity	NPC475424
0.7662	Intermediate Similarity	NPC79107
0.7661	Intermediate Similarity	NPC473320
0.766	Intermediate Similarity	NPC79129
0.766	Intermediate Similarity	NPC249150
0.766	Intermediate Similarity	NPC195461
0.766	Intermediate Similarity	NPC49196
0.766	Intermediate Similarity	NPC313985
0.766	Intermediate Similarity	NPC81654
0.7656	Intermediate Similarity	NPC87755
0.7654	Intermediate Similarity	NPC312092
0.7647	Intermediate Similarity	NPC50503
0.7643	Intermediate Similarity	NPC473587
0.7633	Intermediate Similarity	NPC38736
0.7629	Intermediate Similarity	NPC204303
0.7605	Intermediate Similarity	NPC187951
0.759	Intermediate Similarity	NPC129042
0.7586	Intermediate Similarity	NPC160105
0.7586	Intermediate Similarity	NPC474561
0.7586	Intermediate Similarity	NPC49954
0.758	Intermediate Similarity	NPC473762
0.7577	Intermediate Similarity	NPC475422
0.7571	Intermediate Similarity	NPC37423
0.7571	Intermediate Similarity	NPC275305
0.7564	Intermediate Similarity	NPC250361
0.7554	Intermediate Similarity	NPC106833
0.7554	Intermediate Similarity	NPC469497
0.7547	Intermediate Similarity	NPC179365
0.7543	Intermediate Similarity	NPC63751
0.7542	Intermediate Similarity	NPC176199
0.7542	Intermediate Similarity	NPC215795
0.7538	Intermediate Similarity	NPC242446
0.7538	Intermediate Similarity	NPC475476
0.7528	Intermediate Similarity	NPC288785
0.7526	Intermediate Similarity	NPC300183
0.7513	Intermediate Similarity	NPC32200
0.75	Intermediate Similarity	NPC128751
0.75	Intermediate Similarity	NPC230869
0.75	Intermediate Similarity	NPC41257
0.75	Intermediate Similarity	NPC477043
0.7486	Intermediate Similarity	NPC68354
0.7486	Intermediate Similarity	NPC54988
0.7485	Intermediate Similarity	NPC212799
0.7475	Intermediate Similarity	NPC204491
0.7475	Intermediate Similarity	NPC203614
0.7473	Intermediate Similarity	NPC67551
0.7473	Intermediate Similarity	NPC190007
0.7471	Intermediate Similarity	NPC472587
0.7471	Intermediate Similarity	NPC200743
0.7448	Intermediate Similarity	NPC98715
0.7447	Intermediate Similarity	NPC11445
0.7446	Intermediate Similarity	NPC317030
0.7442	Intermediate Similarity	NPC286427
0.7433	Intermediate Similarity	NPC474177
0.7432	Intermediate Similarity	NPC94943
0.7427	Intermediate Similarity	NPC282033
0.7425	Intermediate Similarity	NPC314372
0.7419	Intermediate Similarity	NPC41174
0.7418	Intermediate Similarity	NPC472109
0.7418	Intermediate Similarity	NPC472110
0.7416	Intermediate Similarity	NPC314603
0.7416	Intermediate Similarity	NPC313791
0.7414	Intermediate Similarity	NPC282231
0.7407	Intermediate Similarity	NPC229332
0.7405	Intermediate Similarity	NPC173028
0.7405	Intermediate Similarity	NPC65215
0.7405	Intermediate Similarity	NPC246700
0.7401	Intermediate Similarity	NPC194411
0.7398	Intermediate Similarity	NPC234999
0.7394	Intermediate Similarity	NPC195239
0.7394	Intermediate Similarity	NPC2949
0.7394	Intermediate Similarity	NPC157828
0.7389	Intermediate Similarity	NPC59269
0.7389	Intermediate Similarity	NPC147446
0.7385	Intermediate Similarity	NPC258062
0.7385	Intermediate Similarity	NPC127677
0.7384	Intermediate Similarity	NPC141353
0.7375	Intermediate Similarity	NPC22079
0.7371	Intermediate Similarity	NPC194640
0.7371	Intermediate Similarity	NPC102423
0.7363	Intermediate Similarity	NPC233936
0.736	Intermediate Similarity	NPC6982
0.7356	Intermediate Similarity	NPC279918
0.7353	Intermediate Similarity	NPC105818
0.7353	Intermediate Similarity	NPC24678
0.7351	Intermediate Similarity	NPC204565
0.7348	Intermediate Similarity	NPC88363
0.7341	Intermediate Similarity	NPC299594
0.7337	Intermediate Similarity	NPC473189
0.7333	Intermediate Similarity	NPC225821
0.7333	Intermediate Similarity	NPC46225
0.7327	Intermediate Similarity	NPC470874
0.7326	Intermediate Similarity	NPC243716
0.7322	Intermediate Similarity	NPC163055
0.7322	Intermediate Similarity	NPC212535
0.7305	Intermediate Similarity	NPC190296
0.7302	Intermediate Similarity	NPC133366
0.7297	Intermediate Similarity	NPC474707
0.7289	Intermediate Similarity	NPC59084
0.7273	Intermediate Similarity	NPC469501
0.7273	Intermediate Similarity	NPC271734
0.7273	Intermediate Similarity	NPC162799
0.7273	Intermediate Similarity	NPC469470
0.7268	Intermediate Similarity	NPC314394
0.7259	Intermediate Similarity	NPC271862
0.7253	Intermediate Similarity	NPC133261
0.7246	Intermediate Similarity	NPC63157
0.7246	Intermediate Similarity	NPC473868

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97525 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	190
0.1-0.2	607
0.2-0.3	786
0.3-0.4	1546
0.4-0.5	3350
0.5-0.6	2041
0.6-0.7	564
0.7-0.8	76
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8047	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD4600	Approved
0.766	Intermediate Similarity	NPD4601	Approved
0.7616	Intermediate Similarity	NPD972	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD1592	Phase 3
0.756	Intermediate Similarity	NPD4462	Approved
0.756	Intermediate Similarity	NPD4463	Approved
0.7542	Intermediate Similarity	NPD4076	Approved
0.7542	Intermediate Similarity	NPD4079	Approved
0.7541	Intermediate Similarity	NPD8431	Approved
0.7514	Intermediate Similarity	NPD4112	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1326	Approved
0.75	Intermediate Similarity	NPD1325	Approved
0.75	Intermediate Similarity	NPD6595	Phase 3
0.7486	Intermediate Similarity	NPD3505	Approved
0.7486	Intermediate Similarity	NPD3506	Approved
0.7485	Intermediate Similarity	NPD6026	Approved
0.747	Intermediate Similarity	NPD5254	Discontinued
0.7444	Intermediate Similarity	NPD8386	Phase 2
0.7443	Intermediate Similarity	NPD5021	Discontinued
0.7407	Intermediate Similarity	NPD4880	Discontinued
0.7401	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD7474	Suspended
0.7394	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7957	Phase 1
0.7371	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD7418	Discontinued
0.7296	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD2144	Approved
0.7278	Intermediate Similarity	NPD5065	Approved
0.7268	Intermediate Similarity	NPD3038	Discontinued
0.7247	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD2380	Approved
0.7238	Intermediate Similarity	NPD2382	Approved
0.7238	Intermediate Similarity	NPD2381	Approved
0.7234	Intermediate Similarity	NPD5913	Phase 3
0.7234	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD1262	Discovery
0.7209	Intermediate Similarity	NPD6158	Phase 2
0.7209	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6619	Phase 3
0.7175	Intermediate Similarity	NPD3323	Discontinued
0.7151	Intermediate Similarity	NPD2172	Phase 1
0.7151	Intermediate Similarity	NPD4638	Approved
0.7151	Intermediate Similarity	NPD3835	Phase 3
0.7151	Intermediate Similarity	NPD4639	Approved
0.7151	Intermediate Similarity	NPD3833	Phase 3
0.7151	Intermediate Similarity	NPD4640	Approved
0.7135	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5003	Discontinued
0.7135	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5596	Phase 2
0.7128	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD4181	Approved
0.709	Intermediate Similarity	NPD4499	Approved
0.7086	Intermediate Similarity	NPD2580	Discontinued
0.7079	Intermediate Similarity	NPD5140	Approved
0.7079	Intermediate Similarity	NPD5138	Approved
0.7079	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD4511	Phase 1
0.7065	Intermediate Similarity	NPD6555	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD3417	Phase 1
0.7056	Intermediate Similarity	NPD2844	Phase 3
0.7047	Intermediate Similarity	NPD7948	Phase 1
0.7041	Intermediate Similarity	NPD1722	Approved
0.7024	Intermediate Similarity	NPD786	Approved
0.7015	Intermediate Similarity	NPD5939	Approved
0.7015	Intermediate Similarity	NPD5936	Approved
0.7011	Intermediate Similarity	NPD2882	Phase 1
0.7006	Intermediate Similarity	NPD1554	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3525	Discontinued
0.6995	Remote Similarity	NPD4128	Approved
0.6995	Remote Similarity	NPD7707	Approved
0.6995	Remote Similarity	NPD7935	Phase 2
0.6994	Remote Similarity	NPD3100	Discontinued
0.6994	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD8322	Phase 2
0.6984	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD6635	Approved
0.6979	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4075	Phase 2
0.6957	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD3385	Approved
0.6919	Remote Similarity	NPD8122	Approved
0.6919	Remote Similarity	NPD8123	Approved
0.6915	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD482	Approved
0.6888	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD8396	Approved
0.6888	Remote Similarity	NPD8395	Approved
0.6885	Remote Similarity	NPD3609	Approved
0.6885	Remote Similarity	NPD3610	Approved
0.6879	Remote Similarity	NPD1683	Approved
0.6879	Remote Similarity	NPD1528	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD5501	Discontinued
0.6862	Remote Similarity	NPD2092	Phase 2
0.6862	Remote Similarity	NPD2094	Phase 2
0.6862	Remote Similarity	NPD2095	Phase 2
0.6859	Remote Similarity	NPD1534	Approved
0.6856	Remote Similarity	NPD7944	Discontinued
0.6848	Remote Similarity	NPD43	Approved
0.6848	Remote Similarity	NPD6182	Approved
0.6848	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5898	Approved
0.6845	Remote Similarity	NPD5897	Approved
0.6845	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5473	Discontinued
0.6845	Remote Similarity	NPD5899	Approved
0.6842	Remote Similarity	NPD3834	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD4703	Approved
0.6839	Remote Similarity	NPD4702	Approved
0.6834	Remote Similarity	NPD8072	Approved
0.6833	Remote Similarity	NPD1685	Approved
0.6833	Remote Similarity	NPD1684	Approved
0.6825	Remote Similarity	NPD2096	Phase 2
0.6825	Remote Similarity	NPD2091	Phase 2
0.6823	Remote Similarity	NPD6281	Approved
0.6823	Remote Similarity	NPD2565	Phase 2
0.6823	Remote Similarity	NPD2564	Approved
0.6821	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD6492	Phase 2
0.6806	Remote Similarity	NPD3961	Discontinued
0.6793	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3654	Approved
0.678	Remote Similarity	NPD2837	Discontinued
0.6776	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4345	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7233	Approved
0.6771	Remote Similarity	NPD7234	Approved
0.6769	Remote Similarity	NPD3791	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD3003	Approved
0.6763	Remote Similarity	NPD5164	Discontinued
0.6762	Remote Similarity	NPD6995	Phase 1
0.6758	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD3230	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6176	Phase 1
0.6737	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.672	Remote Similarity	NPD4383	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD1038	Approved
0.6717	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD2176	Approved
0.6717	Remote Similarity	NPD2175	Phase 3
0.6717	Remote Similarity	NPD2177	Approved
0.6716	Remote Similarity	NPD8115	Approved
0.6716	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5426	Phase 3
0.6716	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD8114	Approved
0.6716	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD8272	Phase 2
0.6707	Remote Similarity	NPD1251	Discontinued
0.6701	Remote Similarity	NPD6664	Approved
0.67	Remote Similarity	NPD8073	Approved
0.6699	Remote Similarity	NPD7277	Approved
0.6699	Remote Similarity	NPD7276	Approved
0.6699	Remote Similarity	NPD8094	Discontinued
0.6687	Remote Similarity	NPD947	Approved
0.6686	Remote Similarity	NPD6148	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD2640	Approved
0.6685	Remote Similarity	NPD2641	Approved
0.6684	Remote Similarity	NPD7618	Phase 3
0.6684	Remote Similarity	NPD7619	Phase 3
0.6683	Remote Similarity	NPD4501	Approved
0.6683	Remote Similarity	NPD7470	Discontinued
0.6683	Remote Similarity	NPD4500	Approved
0.6667	Remote Similarity	NPD53	Approved
0.6667	Remote Similarity	NPD3404	Approved
0.6667	Remote Similarity	NPD5903	Approved
0.6667	Remote Similarity	NPD750	Phase 2
0.6667	Remote Similarity	NPD5902	Approved
0.6667	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7778	Approved
0.6667	Remote Similarity	NPD7777	Approved
0.6667	Remote Similarity	NPD4326	Phase 2
0.665	Remote Similarity	NPD6145	Phase 1
0.665	Remote Similarity	NPD8093	Discontinued
0.6649	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD4957	Phase 2
0.6649	Remote Similarity	NPD6159	Phase 2
0.6649	Remote Similarity	NPD4512	Phase 1
0.6648	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD8020	Approved

Structure

CID97525 OpenBabel06191715432D 30 34 0 0 1 0 0 0 0 0999 V2000 -5.9300 -0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 -2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 -1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3997 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4300 1.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8037 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 0.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8100 0.4677 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 1.6076 0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 27 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 10 20 2 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 28 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 1 0 0 0 23 27 1 0 0 0 0 24 26 1 1 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 3 1 1 0 0 0 27 28 1 6 0 0 0 28 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	9887568
ChEMBL	CHEMBL1257246
ZINC

Physicochemical Properties

Molecular Weight:	405.30
ALogP:	1.9295
MLogP:	4.32
XLogP:	8.029
# Rotatable Bonds:	9
Polar Surface Area:	36.02
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

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