NPASS Natural Product

Natural Product: NPC96321

Natural Product ID:	NPC96321
Common Name:	Voacangine
IUPAC Name:
Synonyms:	Voacangine
Molecular Formula:	C22H28N2O3
Standard InCHIKey:	MMAYTCMMKJYIAM-RUGRQLENSA-N
Standard InCHI:	InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1
Canonical SMILES:	CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO32495	tabernaemontana calcarea	Species	Apocynaceae	Eukaryota	Madagascar rainforest	PMID[12713407]
NPO31010	Ervatamia hainanensis	NA	NA	NA		PMID[20850311]
NPO30506	Voacanga africana	Species	Apocynaceae	Eukaryota	Africa	PMID[24484240]
NPO25727	Tabernaemontana divaricata	Species	Apocynaceae	Eukaryota		PMID[26231157]

Biological Activity

Activity Type	# Activity
EC50	2
IC50	17
Kd	2
Others	9

Activity Type	# Activity
Cell Line	8
Individual Protein	20
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	8000	nM	21899267
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	4400	nM	PubChem BioAssay data set
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	=	9000	nM	Open TG-GATES in vivo data: Biochemistry
NPT2615	Cell Line	HEK-293T	Homo sapiens	IC50	>	40000	nM	26351040
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	Ratio IC50	=	25		10.6019/CHEMBL1201861
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Ratio IC50	=	300000		10.6019/CHEMBL1201861
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	Ratio IC50	=	15		10.6019/CHEMBL1201861
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Ratio EC50	=	15		10.6019/CHEMBL1201861
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	IC50	=	24000	nM	10.6019/CHEMBL1201861
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Kb	=	18000	nM	10.6019/CHEMBL1201861
NPT71	Cell Line	HEK293	Homo sapiens	IC50	>	40000	nM	9871681
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	=	7000	nM	PubChem BioAssay data set
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	20092288
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	40000	nM	19884366
NPT2	Others	Unspecified		IC50	>	40000	nM	18955529
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	Kd	=	7943.28	nM	19721064
NPT91	Cell Line	KB	Homo sapiens	IC50	>	25	ug/ml	21531049
NPT2170	Cell Line	RKO	Homo sapiens	IC50	>	40000	nM	18280170
NPT2	Others	Unspecified		IC50	=	11500	nM	25737008
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Kd	=	19952.62	nM	19921834
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Activity	=	85	%	25710081
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	Kb	=	8500	nM	12217376
NPT91	Cell Line	KB	Homo sapiens	IC50	>	25	ug/ml	19035792
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	IC50	=	30000	nM	16413779
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Activity	=	98	%	PubChem BioAssay data set
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	IC50	=	50000	nM	20329733
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	=	9000	nM	20329733
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	8000	nM	21051535
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	Ratio IC50	=	300		20934335
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	10.4	ug/ml	19364864

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 NPC96321 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	336
0.1-0.2	1533
0.2-0.3	8203
0.3-0.4	4923
0.4-0.5	11703
0.5-0.6	2269
0.6-0.7	1444
0.7-0.8	429
0.8-0.85	21
0.85-0.9	21
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9536	High Similarity	NPC471304
0.9495	High Similarity	NPC473041
0.9458	High Similarity	NPC311906
0.9415	High Similarity	NPC475720
0.9415	High Similarity	NPC474192
0.9394	High Similarity	NPC469928
0.9147	High Similarity	NPC475816
0.8974	High Similarity	NPC329793
0.8972	High Similarity	NPC473540
0.8942	High Similarity	NPC478078
0.8916	High Similarity	NPC330009
0.8894	High Similarity	NPC17437
0.8837	High Similarity	NPC477066
0.8821	High Similarity	NPC473105
0.8796	High Similarity	NPC478081
0.8796	High Similarity	NPC478082
0.8796	High Similarity	NPC477067
0.8705	High Similarity	NPC329858
0.8687	High Similarity	NPC329747
0.8634	High Similarity	NPC478074
0.863	High Similarity	NPC81939
0.8591	High Similarity	NPC475666
0.8571	High Similarity	NPC478080
0.8565	High Similarity	NPC472099
0.8564	High Similarity	NPC300156
0.8551	High Similarity	NPC148183
0.8551	High Similarity	NPC152768
0.8513	High Similarity	NPC314333
0.8495	Intermediate Similarity	NPC472098
0.8444	Intermediate Similarity	NPC329982
0.839	Intermediate Similarity	NPC475910
0.8325	Intermediate Similarity	NPC162730
0.8293	Intermediate Similarity	NPC45190
0.8263	Intermediate Similarity	NPC280799
0.8241	Intermediate Similarity	NPC157931
0.8241	Intermediate Similarity	NPC55493
0.8235	Intermediate Similarity	NPC474116
0.8233	Intermediate Similarity	NPC21638
0.821	Intermediate Similarity	NPC478083
0.8205	Intermediate Similarity	NPC176127
0.8164	Intermediate Similarity	NPC4687
0.816	Intermediate Similarity	NPC305984
0.8159	Intermediate Similarity	NPC276517
0.8107	Intermediate Similarity	NPC476098
0.8019	Intermediate Similarity	NPC39500
0.801	Intermediate Similarity	NPC92111
0.8009	Intermediate Similarity	NPC87413
0.8009	Intermediate Similarity	NPC208284
0.8	Intermediate Similarity	NPC241024
0.799	Intermediate Similarity	NPC321428
0.798	Intermediate Similarity	NPC131017
0.7972	Intermediate Similarity	NPC475778
0.796	Intermediate Similarity	NPC76748
0.7953	Intermediate Similarity	NPC46561
0.7933	Intermediate Similarity	NPC223427
0.7933	Intermediate Similarity	NPC162484
0.7931	Intermediate Similarity	NPC307963
0.7926	Intermediate Similarity	NPC60621
0.791	Intermediate Similarity	NPC296527
0.791	Intermediate Similarity	NPC111602
0.791	Intermediate Similarity	NPC196251
0.791	Intermediate Similarity	NPC63199
0.791	Intermediate Similarity	NPC102338
0.7907	Intermediate Similarity	NPC169402
0.7905	Intermediate Similarity	NPC53344
0.7905	Intermediate Similarity	NPC249583
0.7897	Intermediate Similarity	NPC116238
0.789	Intermediate Similarity	NPC144452
0.7877	Intermediate Similarity	NPC234999
0.7874	Intermediate Similarity	NPC176538
0.7874	Intermediate Similarity	NPC249040
0.7874	Intermediate Similarity	NPC214428
0.7873	Intermediate Similarity	NPC471762
0.787	Intermediate Similarity	NPC303658
0.787	Intermediate Similarity	NPC184408
0.7857	Intermediate Similarity	NPC39370
0.7848	Intermediate Similarity	NPC473186
0.781	Intermediate Similarity	NPC471303
0.7808	Intermediate Similarity	NPC280272
0.7804	Intermediate Similarity	NPC94157
0.7804	Intermediate Similarity	NPC264176
0.7803	Intermediate Similarity	NPC474688
0.78	Intermediate Similarity	NPC84478
0.7788	Intermediate Similarity	NPC45459
0.7788	Intermediate Similarity	NPC213308
0.7788	Intermediate Similarity	NPC315491
0.7783	Intermediate Similarity	NPC39679
0.7773	Intermediate Similarity	NPC472111
0.7773	Intermediate Similarity	NPC277350
0.7767	Intermediate Similarity	NPC251090
0.7757	Intermediate Similarity	NPC187501
0.7748	Intermediate Similarity	NPC257851
0.7736	Intermediate Similarity	NPC193777
0.7725	Intermediate Similarity	NPC285558
0.7723	Intermediate Similarity	NPC160381
0.7721	Intermediate Similarity	NPC310211
0.7721	Intermediate Similarity	NPC308137
0.7717	Intermediate Similarity	NPC174760
0.7713	Intermediate Similarity	NPC274640
0.7713	Intermediate Similarity	NPC66777
0.7703	Intermediate Similarity	NPC199851
0.7703	Intermediate Similarity	NPC312870
0.7703	Intermediate Similarity	NPC294909
0.7703	Intermediate Similarity	NPC254240
0.7703	Intermediate Similarity	NPC128265
0.7692	Intermediate Similarity	NPC72211
0.7692	Intermediate Similarity	NPC306376
0.7685	Intermediate Similarity	NPC469592
0.7685	Intermediate Similarity	NPC21425
0.7685	Intermediate Similarity	NPC471080
0.7682	Intermediate Similarity	NPC198503
0.7679	Intermediate Similarity	NPC284685
0.7673	Intermediate Similarity	NPC195788
0.7673	Intermediate Similarity	NPC237901
0.7671	Intermediate Similarity	NPC74360
0.7671	Intermediate Similarity	NPC208084
0.767	Intermediate Similarity	NPC203972
0.7664	Intermediate Similarity	NPC469743
0.7664	Intermediate Similarity	NPC476116
0.7664	Intermediate Similarity	NPC201697
0.7653	Intermediate Similarity	NPC477065
0.7653	Intermediate Similarity	NPC270918
0.765	Intermediate Similarity	NPC118228
0.7647	Intermediate Similarity	NPC191489
0.7647	Intermediate Similarity	NPC242928
0.7644	Intermediate Similarity	NPC70956
0.7644	Intermediate Similarity	NPC243834
0.7644	Intermediate Similarity	NPC260434
0.7642	Intermediate Similarity	NPC185742
0.7642	Intermediate Similarity	NPC475847
0.7636	Intermediate Similarity	NPC323969
0.7636	Intermediate Similarity	NPC225279
0.7636	Intermediate Similarity	NPC150239
0.7634	Intermediate Similarity	NPC194740
0.7633	Intermediate Similarity	NPC474121
0.7632	Intermediate Similarity	NPC184680
0.7627	Intermediate Similarity	NPC303374
0.7615	Intermediate Similarity	NPC74969
0.7613	Intermediate Similarity	NPC122436
0.761	Intermediate Similarity	NPC472112
0.7608	Intermediate Similarity	NPC52557
0.7606	Intermediate Similarity	NPC474145
0.7606	Intermediate Similarity	NPC475841
0.7598	Intermediate Similarity	NPC470785
0.7598	Intermediate Similarity	NPC470784
0.7596	Intermediate Similarity	NPC70259
0.7593	Intermediate Similarity	NPC88923
0.7593	Intermediate Similarity	NPC100734
0.7593	Intermediate Similarity	NPC9894
0.7593	Intermediate Similarity	NPC315634
0.7585	Intermediate Similarity	NPC472295
0.7585	Intermediate Similarity	NPC269886
0.7585	Intermediate Similarity	NPC475190
0.7585	Intermediate Similarity	NPC247735
0.7585	Intermediate Similarity	NPC472210
0.7585	Intermediate Similarity	NPC81802
0.7583	Intermediate Similarity	NPC267423
0.757	Intermediate Similarity	NPC88008
0.756	Intermediate Similarity	NPC156704
0.7559	Intermediate Similarity	NPC475070
0.7558	Intermediate Similarity	NPC48353
0.7557	Intermediate Similarity	NPC132642
0.7555	Intermediate Similarity	NPC15801
0.7555	Intermediate Similarity	NPC6786
0.755	Intermediate Similarity	NPC260909
0.7548	Intermediate Similarity	NPC19692
0.7548	Intermediate Similarity	NPC205934
0.7548	Intermediate Similarity	NPC43787
0.7548	Intermediate Similarity	NPC220151
0.7547	Intermediate Similarity	NPC199277
0.7547	Intermediate Similarity	NPC135887
0.7545	Intermediate Similarity	NPC469594
0.7545	Intermediate Similarity	NPC247803
0.7538	Intermediate Similarity	NPC189812
0.7538	Intermediate Similarity	NPC329688
0.7536	Intermediate Similarity	NPC79129
0.7536	Intermediate Similarity	NPC472113
0.7536	Intermediate Similarity	NPC195461
0.7536	Intermediate Similarity	NPC313985
0.7536	Intermediate Similarity	NPC81654
0.7536	Intermediate Similarity	NPC49196
0.7536	Intermediate Similarity	NPC249150
0.7534	Intermediate Similarity	NPC3207
0.7534	Intermediate Similarity	NPC51388
0.7532	Intermediate Similarity	NPC475844
0.7523	Intermediate Similarity	NPC266931
0.7522	Intermediate Similarity	NPC101350
0.7512	Intermediate Similarity	NPC88363
0.7512	Intermediate Similarity	NPC245916
0.75	Intermediate Similarity	NPC179287
0.75	Intermediate Similarity	NPC476044
0.75	Intermediate Similarity	NPC232727
0.7488	Intermediate Similarity	NPC128823
0.7488	Intermediate Similarity	NPC193238
0.7478	Intermediate Similarity	NPC235685
0.7476	Intermediate Similarity	NPC175474
0.7475	Intermediate Similarity	NPC469896
0.7467	Intermediate Similarity	NPC24370
0.7467	Intermediate Similarity	NPC319232
0.7465	Intermediate Similarity	NPC123976

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96321 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	576
0.2-0.3	978
0.3-0.4	1013
0.4-0.5	2408
0.5-0.6	2651
0.6-0.7	1106
0.7-0.8	206
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9119	High Similarity	NPD4118	Clinical (unspecified phase)
0.8894	High Similarity	NPD8358	Approved
0.8513	High Similarity	NPD4499	Approved
0.8213	Intermediate Similarity	NPD5658	Approved
0.8131	Intermediate Similarity	NPD6242	Discontinued
0.8009	Intermediate Similarity	NPD4885	Approved
0.798	Intermediate Similarity	NPD4418	Discontinued
0.7974	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7951	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1038	Approved
0.7892	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD5632	Approved
0.7866	Intermediate Similarity	NPD8364	Approved
0.7866	Intermediate Similarity	NPD8363	Approved
0.7808	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD484	Approved
0.7719	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD8016	Phase 3
0.7703	Intermediate Similarity	NPD4501	Approved
0.7703	Intermediate Similarity	NPD4500	Approved
0.7679	Intermediate Similarity	NPD7956	Approved
0.7679	Intermediate Similarity	NPD7955	Approved
0.7674	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD8467	Approved
0.7673	Intermediate Similarity	NPD8466	Approved
0.7673	Intermediate Similarity	NPD8465	Approved
0.7653	Intermediate Similarity	NPD7452	Approved
0.7653	Intermediate Similarity	NPD7453	Approved
0.765	Intermediate Similarity	NPD3257	Approved
0.765	Intermediate Similarity	NPD5293	Phase 2
0.7647	Intermediate Similarity	NPD7708	Approved
0.7644	Intermediate Similarity	NPD5003	Discontinued
0.7642	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD3354	Phase 2
0.7606	Intermediate Similarity	NPD3003	Approved
0.7596	Intermediate Similarity	NPD5512	Phase 3
0.7593	Intermediate Similarity	NPD5416	Discontinued
0.7593	Intermediate Similarity	NPD7803	Approved
0.7591	Intermediate Similarity	NPD3258	Approved
0.7588	Intermediate Similarity	NPD3006	Discontinued
0.757	Intermediate Similarity	NPD7222	Phase 2
0.7559	Intermediate Similarity	NPD4795	Phase 2
0.7556	Intermediate Similarity	NPD5559	Phase 2
0.755	Intermediate Similarity	NPD8460	Approved
0.755	Intermediate Similarity	NPD8425	Approved
0.755	Intermediate Similarity	NPD8459	Approved
0.755	Intermediate Similarity	NPD8426	Approved
0.7547	Intermediate Similarity	NPD5669	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD4429	Discontinued
0.7536	Intermediate Similarity	NPD4601	Approved
0.7536	Intermediate Similarity	NPD4600	Approved
0.7535	Intermediate Similarity	NPD2509	Approved
0.7535	Intermediate Similarity	NPD2510	Approved
0.7535	Intermediate Similarity	NPD2916	Discontinued
0.7532	Intermediate Similarity	NPD5482	Discontinued
0.753	Intermediate Similarity	NPD8429	Approved
0.753	Intermediate Similarity	NPD8427	Approved
0.753	Intermediate Similarity	NPD8428	Approved
0.7522	Intermediate Similarity	NPD4952	Phase 3
0.75	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7489	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7488	Intermediate Similarity	NPD5429	Discontinued
0.7477	Intermediate Similarity	NPD3946	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3394	Approved
0.7455	Intermediate Similarity	NPD3389	Approved
0.7455	Intermediate Similarity	NPD5612	Discontinued
0.7455	Intermediate Similarity	NPD3393	Approved
0.7454	Intermediate Similarity	NPD6376	Discontinued
0.7454	Intermediate Similarity	NPD2189	Approved
0.7454	Intermediate Similarity	NPD2187	Approved
0.7453	Intermediate Similarity	NPD1739	Approved
0.7453	Intermediate Similarity	NPD1740	Approved
0.7445	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD6176	Phase 1
0.7424	Intermediate Similarity	NPD4373	Phase 2
0.7416	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD4558	Phase 2
0.7415	Intermediate Similarity	NPD8102	Discontinued
0.7406	Intermediate Similarity	NPD1768	Approved
0.7406	Intermediate Similarity	NPD3825	Phase 3
0.7404	Intermediate Similarity	NPD5488	Discontinued
0.7404	Intermediate Similarity	NPD8100	Phase 3
0.7368	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD8463	Approved
0.7361	Intermediate Similarity	NPD5530	Phase 1
0.7357	Intermediate Similarity	NPD7994	Phase 2
0.7357	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD4328	Approved
0.7356	Intermediate Similarity	NPD2564	Approved
0.7356	Intermediate Similarity	NPD2565	Phase 2
0.7354	Intermediate Similarity	NPD6770	Approved
0.7354	Intermediate Similarity	NPD7194	Discontinued
0.7352	Intermediate Similarity	NPD7470	Discontinued
0.735	Intermediate Similarity	NPD5680	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7538	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD4897	Phase 2
0.733	Intermediate Similarity	NPD5902	Approved
0.733	Intermediate Similarity	NPD5903	Approved
0.7321	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD5930	Phase 3
0.7321	Intermediate Similarity	NPD5913	Phase 3
0.7321	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD7069	Discontinued
0.7315	Intermediate Similarity	NPD5901	Discontinued
0.7311	Intermediate Similarity	NPD8101	Phase 3
0.7308	Intermediate Similarity	NPD6790	Phase 1
0.7304	Intermediate Similarity	NPD7796	Approved
0.7304	Intermediate Similarity	NPD7797	Approved
0.73	Intermediate Similarity	NPD6276	Discontinued
0.73	Intermediate Similarity	NPD7868	Clinical (unspecified phase)
0.7295	Intermediate Similarity	NPD5256	Discontinued
0.7293	Intermediate Similarity	NPD5479	Discontinued
0.7292	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4396	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD8403	Phase 1
0.7281	Intermediate Similarity	NPD3259	Approved
0.7277	Intermediate Similarity	NPD6517	Phase 3
0.7268	Intermediate Similarity	NPD4203	Approved
0.7268	Intermediate Similarity	NPD4204	Approved
0.726	Intermediate Similarity	NPD4506	Discontinued
0.7255	Intermediate Similarity	NPD3920	Phase 2
0.7249	Intermediate Similarity	NPD5014	Discontinued
0.7246	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6963	Approved
0.7241	Intermediate Similarity	NPD6964	Approved
0.7235	Intermediate Similarity	NPD4038	Approved
0.7235	Intermediate Similarity	NPD4035	Approved
0.7235	Intermediate Similarity	NPD4034	Approved
0.7235	Intermediate Similarity	NPD32	Approved
0.7235	Intermediate Similarity	NPD4122	Approved
0.7235	Intermediate Similarity	NPD4033	Approved
0.7235	Intermediate Similarity	NPD31	Approved
0.7235	Intermediate Similarity	NPD4036	Approved
0.7235	Intermediate Similarity	NPD4039	Approved
0.7235	Intermediate Similarity	NPD4037	Approved
0.7234	Intermediate Similarity	NPD7417	Discontinued
0.7232	Intermediate Similarity	NPD7395	Discontinued
0.7232	Intermediate Similarity	NPD6985	Discontinued
0.7231	Intermediate Similarity	NPD8489	Phase 1
0.723	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD5022	Discontinued
0.7208	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD8091	Phase 3
0.7198	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4502	Phase 2
0.7195	Intermediate Similarity	NPD6220	Phase 3
0.7188	Intermediate Similarity	NPD3440	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD6550	Discontinued
0.7177	Intermediate Similarity	NPD4948	Discontinued
0.7174	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD1392	Approved
0.7168	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD5450	Discontinued
0.7164	Intermediate Similarity	NPD2844	Phase 3
0.7163	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD4889	Approved
0.7162	Intermediate Similarity	NPD7603	Discontinued
0.7162	Intermediate Similarity	NPD6657	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD3947	Discontinued
0.715	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6530	Approved
0.7143	Intermediate Similarity	NPD6228	Discontinued
0.7143	Intermediate Similarity	NPD6531	Approved
0.7137	Intermediate Similarity	NPD5507	Approved
0.7137	Intermediate Similarity	NPD5506	Approved
0.7136	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7131	Intermediate Similarity	NPD6716	Phase 1
0.7129	Intermediate Similarity	NPD1326	Approved
0.7129	Intermediate Similarity	NPD1325	Approved
0.7123	Intermediate Similarity	NPD3921	Approved
0.7123	Intermediate Similarity	NPD3923	Approved
0.7123	Intermediate Similarity	NPD3924	Approved
0.7123	Intermediate Similarity	NPD5601	Phase 2
0.7123	Intermediate Similarity	NPD3922	Approved
0.7119	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD6247	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4511	Phase 1
0.7094	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD3816	Phase 1
0.7085	Intermediate Similarity	NPD3815	Phase 1
0.7074	Intermediate Similarity	NPD7548	Discontinued
0.7067	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD7853	Phase 2
0.7059	Intermediate Similarity	NPD4154	Approved
0.7048	Intermediate Similarity	NPD3402	Phase 1
0.704	Intermediate Similarity	NPD5066	Phase 2
0.704	Intermediate Similarity	NPD5067	Phase 2
0.704	Intermediate Similarity	NPD5475	Discontinued
0.7039	Intermediate Similarity	NPD5670	Approved
0.7039	Intermediate Similarity	NPD7284	Clinical (unspecified phase)

Structure

NPC96321 OpenBabel07101718332D 27 31 0 0 1 0 0 0 0 0999 V2000 -0.8371 2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3784 1.5326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7493 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1850 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 1.7370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0662 2.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.1645 2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 0.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 3.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 9 1 6 0 0 0 14 4 1 1 0 0 0 14 20 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 6 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	73255
ChEMBL	CHEMBL182120
ZINC

Physicochemical Properties

Molecular Weight:	368.21
ALogP:	-1.0545
MLogP:	3.33
XLogP:	3.286
# Rotatable Bonds:	7
Polar Surface Area:	54.56
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	27

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