NPASS Natural Product

Natural Product: NPC300688

Natural Product ID:	NPC300688
Common Name:	Emeniveol
IUPAC Name:	(1S,2S,4aS,6S,8aR)-6-(1H-indol-3-ylmethyl)-1,4a-dimethyl-5-methylidene-1-(4-methylpent-3-enyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-ol
Synonyms:	Emeniveol
Molecular Formula:	C28H39NO
Standard InCHIKey:	MPNUEXKJZLBKEI-ADNQPUJWSA-N
Standard InCHI:	InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-21(20(3)27(25,4)16-14-26(28)30)17-22-18-29-24-11-7-6-10-23(22)24/h6-7,9-11,18,21,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,25+,26-,27+,28-/m0/s1
Canonical SMILES:	CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@H](C2=C)Cc1c[nH]c2c1cccc2)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1072	Aspergillus oryzae	Species	Aspergillaceae	Eukaryota	PMID[20797856]
NPO13521	Diplectria beccariana	Species	Melastomataceae	Eukaryota	UNPD*
NPO16183	Ribes fasciculatum	Species	Grossulariaceae	Eukaryota	UNPD*
NPO11858	Acacia globulifera	Species	Fabaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	31.4	%	20797856
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	-11.4	%	20797856

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 NPC300688 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	247
0.1-0.2	1349
0.2-0.3	5323
0.3-0.4	17049
0.4-0.5	4023
0.5-0.6	1257
0.6-0.7	1094
0.7-0.8	439
0.8-0.85	81
0.85-0.9	25
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.963	High Similarity	NPC151939
0.95	High Similarity	NPC201700
0.8976	High Similarity	NPC97525
0.8882	High Similarity	NPC469785
0.8841	High Similarity	NPC40779
0.8841	High Similarity	NPC311276
0.8827	High Similarity	NPC469762
0.8795	High Similarity	NPC154293
0.8758	High Similarity	NPC469763
0.8758	High Similarity	NPC73952
0.8758	High Similarity	NPC259644
0.8758	High Similarity	NPC25008
0.8758	High Similarity	NPC469765
0.8758	High Similarity	NPC469760
0.8758	High Similarity	NPC469786
0.8743	High Similarity	NPC95783
0.8713	High Similarity	NPC198339
0.8704	High Similarity	NPC70922
0.8704	High Similarity	NPC75540
0.8704	High Similarity	NPC211572
0.8704	High Similarity	NPC212376
0.8704	High Similarity	NPC80597
0.8655	High Similarity	NPC213468
0.8555	High Similarity	NPC302191
0.8512	High Similarity	NPC49954
0.8512	High Similarity	NPC160105
0.8512	High Similarity	NPC474561
0.848	Intermediate Similarity	NPC37423
0.848	Intermediate Similarity	NPC275305
0.8462	Intermediate Similarity	NPC63751
0.8457	Intermediate Similarity	NPC165201
0.8439	Intermediate Similarity	NPC215795
0.8439	Intermediate Similarity	NPC176199
0.8434	Intermediate Similarity	NPC41257
0.8434	Intermediate Similarity	NPC230869
0.8418	Intermediate Similarity	NPC119700
0.8402	Intermediate Similarity	NPC54988
0.84	Intermediate Similarity	NPC19679
0.8385	Intermediate Similarity	NPC314372
0.8382	Intermediate Similarity	NPC68354
0.8373	Intermediate Similarity	NPC286427
0.8333	Intermediate Similarity	NPC6093
0.8333	Intermediate Similarity	NPC282231
0.8324	Intermediate Similarity	NPC206967
0.8315	Intermediate Similarity	NPC317030
0.8314	Intermediate Similarity	NPC314603
0.8314	Intermediate Similarity	NPC313791
0.8304	Intermediate Similarity	NPC194411
0.8293	Intermediate Similarity	NPC105818
0.8293	Intermediate Similarity	NPC24678
0.8287	Intermediate Similarity	NPC474177
0.8284	Intermediate Similarity	NPC102423
0.8284	Intermediate Similarity	NPC194640
0.8274	Intermediate Similarity	NPC279918
0.827	Intermediate Similarity	NPC300183
0.8268	Intermediate Similarity	NPC65215
0.8268	Intermediate Similarity	NPC173028
0.8261	Intermediate Similarity	NPC190296
0.8251	Intermediate Similarity	NPC229332
0.8239	Intermediate Similarity	NPC233936
0.8212	Intermediate Similarity	NPC204565
0.8207	Intermediate Similarity	NPC477044
0.8207	Intermediate Similarity	NPC477041
0.8197	Intermediate Similarity	NPC11445
0.8192	Intermediate Similarity	NPC163055
0.8187	Intermediate Similarity	NPC203614
0.8187	Intermediate Similarity	NPC204491
0.8182	Intermediate Similarity	NPC98715
0.8171	Intermediate Similarity	NPC59269
0.8167	Intermediate Similarity	NPC34271
0.8162	Intermediate Similarity	NPC477045
0.8161	Intermediate Similarity	NPC329688
0.8161	Intermediate Similarity	NPC189812
0.8156	Intermediate Similarity	NPC474707
0.8142	Intermediate Similarity	NPC195239
0.8142	Intermediate Similarity	NPC133366
0.8142	Intermediate Similarity	NPC157828
0.8137	Intermediate Similarity	NPC469767
0.8137	Intermediate Similarity	NPC469779
0.8137	Intermediate Similarity	NPC469768
0.8137	Intermediate Similarity	NPC469780
0.8137	Intermediate Similarity	NPC469784
0.8137	Intermediate Similarity	NPC469761
0.8137	Intermediate Similarity	NPC469783
0.8107	Intermediate Similarity	NPC318065
0.8107	Intermediate Similarity	NPC206819
0.8107	Intermediate Similarity	NPC56765
0.8105	Intermediate Similarity	NPC127677
0.8105	Intermediate Similarity	NPC258062
0.8103	Intermediate Similarity	NPC34508
0.8098	Intermediate Similarity	NPC231342
0.8098	Intermediate Similarity	NPC205403
0.8086	Intermediate Similarity	NPC469766
0.8068	Intermediate Similarity	NPC248454
0.8059	Intermediate Similarity	NPC131718
0.8053	Intermediate Similarity	NPC225821
0.8053	Intermediate Similarity	NPC46225
0.8049	Intermediate Similarity	NPC159856
0.8043	Intermediate Similarity	NPC181502
0.8043	Intermediate Similarity	NPC85066
0.8033	Intermediate Similarity	NPC47190
0.8	Intermediate Similarity	NPC29886
0.8	Intermediate Similarity	NPC261195
0.8	Intermediate Similarity	NPC163421
0.8	Intermediate Similarity	NPC135141
0.8	Intermediate Similarity	NPC188387
0.8	Intermediate Similarity	NPC476319
0.8	Intermediate Similarity	NPC92796
0.7988	Intermediate Similarity	NPC285469
0.7969	Intermediate Similarity	NPC271862
0.7964	Intermediate Similarity	NPC53947
0.7963	Intermediate Similarity	NPC73767
0.7956	Intermediate Similarity	NPC99428
0.7956	Intermediate Similarity	NPC94752
0.7952	Intermediate Similarity	NPC471957
0.795	Intermediate Similarity	NPC84911
0.7947	Intermediate Similarity	NPC477043
0.7943	Intermediate Similarity	NPC470498
0.7938	Intermediate Similarity	NPC87856
0.7938	Intermediate Similarity	NPC151976
0.7937	Intermediate Similarity	NPC193761
0.7931	Intermediate Similarity	NPC78020
0.7921	Intermediate Similarity	NPC270009
0.7919	Intermediate Similarity	NPC470508
0.7914	Intermediate Similarity	NPC473747
0.7914	Intermediate Similarity	NPC265576
0.7908	Intermediate Similarity	NPC132211
0.7907	Intermediate Similarity	NPC16667
0.79	Intermediate Similarity	NPC147446
0.7898	Intermediate Similarity	NPC472123
0.7897	Intermediate Similarity	NPC267965
0.7889	Intermediate Similarity	NPC469358
0.7888	Intermediate Similarity	NPC96102
0.7886	Intermediate Similarity	NPC280548
0.7865	Intermediate Similarity	NPC323927
0.7861	Intermediate Similarity	NPC141428
0.7861	Intermediate Similarity	NPC235885
0.7857	Intermediate Similarity	NPC315555
0.7853	Intermediate Similarity	NPC472586
0.7853	Intermediate Similarity	NPC110126
0.7842	Intermediate Similarity	NPC476874
0.7841	Intermediate Similarity	NPC126492
0.784	Intermediate Similarity	NPC105127
0.7838	Intermediate Similarity	NPC99666
0.7836	Intermediate Similarity	NPC216643
0.7836	Intermediate Similarity	NPC129721
0.7833	Intermediate Similarity	NPC192270
0.7833	Intermediate Similarity	NPC71037
0.7831	Intermediate Similarity	NPC475151
0.7829	Intermediate Similarity	NPC317430
0.7824	Intermediate Similarity	NPC470507
0.7824	Intermediate Similarity	NPC314957
0.7824	Intermediate Similarity	NPC207726
0.7822	Intermediate Similarity	NPC267926
0.7817	Intermediate Similarity	NPC251936
0.7811	Intermediate Similarity	NPC266192
0.7809	Intermediate Similarity	NPC267885
0.7806	Intermediate Similarity	NPC475602
0.7802	Intermediate Similarity	NPC280290
0.7802	Intermediate Similarity	NPC15102
0.7791	Intermediate Similarity	NPC67056
0.779	Intermediate Similarity	NPC48938
0.779	Intermediate Similarity	NPC139291
0.779	Intermediate Similarity	NPC472108
0.7789	Intermediate Similarity	NPC475506
0.7784	Intermediate Similarity	NPC288838
0.7783	Intermediate Similarity	NPC57690
0.7772	Intermediate Similarity	NPC213629
0.7765	Intermediate Similarity	NPC293472
0.776	Intermediate Similarity	NPC235684
0.776	Intermediate Similarity	NPC171171
0.7759	Intermediate Similarity	NPC90723
0.7753	Intermediate Similarity	NPC203468
0.7753	Intermediate Similarity	NPC110500
0.7753	Intermediate Similarity	NPC149155
0.7751	Intermediate Similarity	NPC33421
0.775	Intermediate Similarity	NPC82295
0.7749	Intermediate Similarity	NPC155143
0.7747	Intermediate Similarity	NPC472294
0.7747	Intermediate Similarity	NPC204717
0.7746	Intermediate Similarity	NPC44773
0.7746	Intermediate Similarity	NPC215584
0.7738	Intermediate Similarity	NPC477134
0.7737	Intermediate Similarity	NPC79129
0.7737	Intermediate Similarity	NPC252338
0.7737	Intermediate Similarity	NPC249150
0.7737	Intermediate Similarity	NPC49196
0.7737	Intermediate Similarity	NPC195461
0.7737	Intermediate Similarity	NPC81654
0.7737	Intermediate Similarity	NPC313985
0.7732	Intermediate Similarity	NPC87755
0.7725	Intermediate Similarity	NPC473640
0.7725	Intermediate Similarity	NPC50503
0.7722	Intermediate Similarity	NPC472443
0.7722	Intermediate Similarity	NPC126709
0.7722	Intermediate Similarity	NPC55772
0.7722	Intermediate Similarity	NPC248041
0.7706	Intermediate Similarity	NPC216713
0.7705	Intermediate Similarity	NPC314002
0.7701	Intermediate Similarity	NPC267343

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC300688 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	544
0.2-0.3	794
0.3-0.4	1511
0.4-0.5	3001
0.5-0.6	1991
0.6-0.7	921
0.7-0.8	196
0.8-0.85	20
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8439	Intermediate Similarity	NPD4079	Approved
0.8439	Intermediate Similarity	NPD4076	Approved
0.8418	Intermediate Similarity	NPD8431	Approved
0.8382	Intermediate Similarity	NPD3506	Approved
0.8382	Intermediate Similarity	NPD3505	Approved
0.8304	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD6595	Phase 3
0.8191	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.8191	Intermediate Similarity	NPD7957	Phase 1
0.8171	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD5065	Approved
0.814	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD6026	Approved
0.807	Intermediate Similarity	NPD3323	Discontinued
0.8068	Intermediate Similarity	NPD2144	Approved
0.8034	Intermediate Similarity	NPD3038	Discontinued
0.7989	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1722	Approved
0.7967	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD4181	Approved
0.7964	Intermediate Similarity	NPD2172	Phase 1
0.7963	Intermediate Similarity	NPD786	Approved
0.7931	Intermediate Similarity	NPD4639	Approved
0.7931	Intermediate Similarity	NPD4638	Approved
0.7931	Intermediate Similarity	NPD4640	Approved
0.7904	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD3100	Discontinued
0.7888	Intermediate Similarity	NPD198	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD7948	Phase 1
0.7857	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD4128	Approved
0.7809	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD4075	Phase 2
0.7796	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD482	Approved
0.7751	Intermediate Similarity	NPD4463	Approved
0.7751	Intermediate Similarity	NPD4462	Approved
0.774	Intermediate Similarity	NPD3610	Approved
0.774	Intermediate Similarity	NPD3609	Approved
0.7737	Intermediate Similarity	NPD4601	Approved
0.7737	Intermediate Similarity	NPD4600	Approved
0.7727	Intermediate Similarity	NPD5021	Discontinued
0.7717	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD2092	Phase 2
0.7692	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD2094	Phase 2
0.7692	Intermediate Similarity	NPD2095	Phase 2
0.7688	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD1325	Approved
0.7684	Intermediate Similarity	NPD1326	Approved
0.7667	Intermediate Similarity	NPD8123	Approved
0.7667	Intermediate Similarity	NPD8122	Approved
0.765	Intermediate Similarity	NPD2091	Phase 2
0.765	Intermediate Similarity	NPD2096	Phase 2
0.7633	Intermediate Similarity	NPD4703	Approved
0.7633	Intermediate Similarity	NPD4702	Approved
0.7627	Intermediate Similarity	NPD4779	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD8386	Phase 2
0.7622	Intermediate Similarity	NPD3961	Discontinued
0.7617	Intermediate Similarity	NPD8072	Approved
0.7598	Intermediate Similarity	NPD4112	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD7944	Discontinued
0.7565	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD5254	Discontinued
0.7558	Intermediate Similarity	NPD2837	Discontinued
0.7557	Intermediate Similarity	NPD6635	Approved
0.7542	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD6281	Approved
0.7528	Intermediate Similarity	NPD2640	Approved
0.7528	Intermediate Similarity	NPD2641	Approved
0.7513	Intermediate Similarity	NPD1038	Approved
0.75	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD750	Phase 2
0.7487	Intermediate Similarity	NPD7234	Approved
0.7487	Intermediate Similarity	NPD8272	Phase 2
0.7487	Intermediate Similarity	NPD6664	Approved
0.7487	Intermediate Similarity	NPD7233	Approved
0.7485	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD8073	Approved
0.7474	Intermediate Similarity	NPD7618	Phase 3
0.7474	Intermediate Similarity	NPD7619	Phase 3
0.746	Intermediate Similarity	NPD6619	Phase 3
0.746	Intermediate Similarity	NPD3404	Approved
0.7459	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD2928	Phase 2
0.745	Intermediate Similarity	NPD8094	Discontinued
0.7443	Intermediate Similarity	NPD1404	Approved
0.7443	Intermediate Similarity	NPD1403	Approved
0.7421	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD2380	Approved
0.7418	Intermediate Similarity	NPD2381	Approved
0.7418	Intermediate Similarity	NPD2382	Approved
0.7409	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD972	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD8093	Discontinued
0.7398	Intermediate Similarity	NPD5426	Phase 3
0.7396	Intermediate Similarity	NPD3717	Discontinued
0.7387	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD2639	Approved
0.7374	Intermediate Similarity	NPD2642	Approved
0.7371	Intermediate Similarity	NPD2580	Discontinued
0.736	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.735	Intermediate Similarity	NPD5067	Phase 2
0.735	Intermediate Similarity	NPD5066	Phase 2
0.735	Intermediate Similarity	NPD7470	Discontinued
0.734	Intermediate Similarity	NPD5590	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD3002	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2185	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4511	Phase 1
0.7323	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3825	Phase 3
0.731	Intermediate Similarity	NPD5901	Discontinued
0.7304	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1853	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD5315	Discontinued
0.73	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7187	Phase 2
0.7294	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD6217	Discontinued
0.7282	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6148	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD6555	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD802	Phase 2
0.7236	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD1592	Phase 3
0.7234	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD5541	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD5100	Phase 3
0.7228	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5913	Phase 3
0.7225	Intermediate Similarity	NPD4547	Phase 3
0.7219	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6975	Discontinued
0.7206	Intermediate Similarity	NPD5612	Discontinued
0.7204	Intermediate Similarity	NPD7824	Approved
0.7204	Intermediate Similarity	NPD6277	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6158	Phase 2
0.7192	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD4880	Discontinued
0.7181	Intermediate Similarity	NPD6178	Phase 3
0.7177	Intermediate Similarity	NPD7271	Approved
0.7173	Intermediate Similarity	NPD4499	Approved
0.7171	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD1683	Approved
0.7166	Intermediate Similarity	NPD8408	Discontinued
0.7158	Intermediate Similarity	NPD3116	Approved
0.7158	Intermediate Similarity	NPD3117	Approved
0.7152	Intermediate Similarity	NPD3475	Approved
0.7152	Intermediate Similarity	NPD3476	Approved
0.7151	Intermediate Similarity	NPD8036	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8037	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5862	Discovery
0.7128	Intermediate Similarity	NPD5106	Approved
0.7128	Intermediate Similarity	NPD5105	Approved
0.7128	Intermediate Similarity	NPD5596	Phase 2
0.7126	Intermediate Similarity	NPD3385	Approved
0.7122	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD8026	Phase 1
0.7109	Intermediate Similarity	NPD7731	Approved
0.7109	Intermediate Similarity	NPD7730	Approved
0.7107	Intermediate Similarity	NPD484	Approved
0.7107	Intermediate Similarity	NPD6479	Discontinued
0.7104	Intermediate Similarity	NPD7474	Suspended
0.7103	Intermediate Similarity	NPD7558	Phase 2
0.7102	Intermediate Similarity	NPD2882	Phase 1
0.7095	Intermediate Similarity	NPD5255	Approved
0.7087	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD2748	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2118	Approved
0.7073	Intermediate Similarity	NPD2119	Approved
0.7073	Intermediate Similarity	NPD7707	Approved
0.7072	Intermediate Similarity	NPD5140	Approved
0.7072	Intermediate Similarity	NPD5138	Approved
0.7071	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD8629	Discontinued
0.7068	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD8322	Phase 2
0.7065	Intermediate Similarity	NPD1392	Approved
0.7059	Intermediate Similarity	NPD3330	Phase 1
0.705	Intermediate Similarity	NPD6987	Phase 1
0.7047	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD2509	Approved
0.703	Intermediate Similarity	NPD2510	Approved
0.7029	Intermediate Similarity	NPD1661	Suspended
0.7027	Intermediate Similarity	NPD7418	Discontinued
0.7024	Intermediate Similarity	NPD4029	Approved
0.7024	Intermediate Similarity	NPD4030	Approved
0.7024	Intermediate Similarity	NPD4028	Approved

Structure

CID300688 OpenBabel06191716112D 30 33 0 0 1 0 0 0 0 0999 V2000 -3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 -3.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2000 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 -1.3715 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4128 -0.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 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 19 2 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 17 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 26 28 1 1 0 0 0 26 30 1 0 0 0 0 27 4 1 1 0 0 0 28 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10894771
ChEMBL	CHEMBL1257247
ZINC

Physicochemical Properties

Molecular Weight:	405.30
ALogP:	2.1692
MLogP:	4.32
XLogP:	7.918
# Rotatable Bonds:	10
Polar Surface Area:	36.02
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	30

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