NPASS Natural Product

Natural Product: NPC159815

Natural Product ID:	NPC159815
Common Name:	Brucine
IUPAC Name:	(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
Synonyms:
Molecular Formula:	C23H26N2O4
Standard InCHIKey:	RRKTZKIUPZVBMF-IBTVXLQLSA-N
Standard InCHI:	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Canonical SMILES:	COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO6511	Strychni semen	NA	NA	NA	TCMSP*
NPO29550	Bruceae fructus	NA	NA	NA	TCMSP*
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	TM-MC*
NPO6067	Strychnos ignatii	Species	Loganiaceae	Eukaryota	TM-MC*
NPO30369	Strychnosn nux-vomica	NA	NA	NA	TCM_Taiwan*
NPO6067	Strychnos ignatii	Species	Loganiaceae	Eukaryota	TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	6
Ki	1
Others	2
Potency	18

Activity Type	# Activity
Cell Line	5
Individual Protein	9
Organism	1
Others	12

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	>	200	ug/ml	1710653
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	794.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		8275.3	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		920	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1122	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		410.9	nM	PubChem BioAssay data set
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	23088673
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	23088673
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	23088673
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	23088673
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	23088673
NPT262	Individual Protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	=	44668.36	nM	22329602
NPT2	Others	Unspecified		Potency		14963.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		20596.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8199.5	nM	PubChem BioAssay data set
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	117.93	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	229.79	%	23571415
NPT2	Others	Unspecified		Potency		118.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24336.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		29849.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13685.4	nM	PubChem BioAssay data set

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 NPC159815 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	322
0.1-0.2	1443
0.2-0.3	4414
0.3-0.4	8393
0.4-0.5	9582
0.5-0.6	5486
0.6-0.7	1067
0.7-0.8	151
0.8-0.85	25
0.85-0.9	1
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9641	High Similarity	NPC318525
0.9641	High Similarity	NPC10653
0.9312	High Similarity	NPC138830
0.9312	High Similarity	NPC67904
0.9086	High Similarity	NPC10732
0.8814	High Similarity	NPC127178
0.8365	Intermediate Similarity	NPC288110
0.8267	Intermediate Similarity	NPC475147
0.8265	Intermediate Similarity	NPC473004
0.8204	Intermediate Similarity	NPC82541
0.8195	Intermediate Similarity	NPC475133
0.8182	Intermediate Similarity	NPC195636
0.8163	Intermediate Similarity	NPC22689
0.8163	Intermediate Similarity	NPC105055
0.8155	Intermediate Similarity	NPC269449
0.8148	Intermediate Similarity	NPC214626
0.8148	Intermediate Similarity	NPC251212
0.8148	Intermediate Similarity	NPC139085
0.8095	Intermediate Similarity	NPC126556
0.8093	Intermediate Similarity	NPC473458
0.8084	Intermediate Similarity	NPC231924
0.8082	Intermediate Similarity	NPC291173
0.8079	Intermediate Similarity	NPC473005
0.8077	Intermediate Similarity	NPC127996
0.8066	Intermediate Similarity	NPC476069
0.8061	Intermediate Similarity	NPC21425
0.8051	Intermediate Similarity	NPC473007
0.8038	Intermediate Similarity	NPC473006
0.8028	Intermediate Similarity	NPC128476
0.8	Intermediate Similarity	NPC243626
0.8	Intermediate Similarity	NPC230313
0.799	Intermediate Similarity	NPC119722
0.798	Intermediate Similarity	NPC473008
0.797	Intermediate Similarity	NPC100863
0.7934	Intermediate Similarity	NPC222046
0.7921	Intermediate Similarity	NPC161804
0.7917	Intermediate Similarity	NPC19175
0.7902	Intermediate Similarity	NPC477395
0.7887	Intermediate Similarity	NPC77777
0.7844	Intermediate Similarity	NPC471513
0.7844	Intermediate Similarity	NPC470480
0.7835	Intermediate Similarity	NPC260075
0.7832	Intermediate Similarity	NPC477393
0.7778	Intermediate Similarity	NPC46259
0.7763	Intermediate Similarity	NPC477396
0.775	Intermediate Similarity	NPC477186
0.7713	Intermediate Similarity	NPC476220
0.7713	Intermediate Similarity	NPC160113
0.7711	Intermediate Similarity	NPC473569
0.7673	Intermediate Similarity	NPC22476
0.7656	Intermediate Similarity	NPC268077
0.7636	Intermediate Similarity	NPC476436
0.7628	Intermediate Similarity	NPC234772
0.7621	Intermediate Similarity	NPC71124
0.7619	Intermediate Similarity	NPC477161
0.7613	Intermediate Similarity	NPC477397
0.7608	Intermediate Similarity	NPC207971
0.7594	Intermediate Similarity	NPC477160
0.7577	Intermediate Similarity	NPC304837
0.7577	Intermediate Similarity	NPC476258
0.7571	Intermediate Similarity	NPC14339
0.757	Intermediate Similarity	NPC470482
0.757	Intermediate Similarity	NPC470481
0.7549	Intermediate Similarity	NPC204970
0.7522	Intermediate Similarity	NPC154922
0.7512	Intermediate Similarity	NPC102760
0.75	Intermediate Similarity	NPC5374
0.7488	Intermediate Similarity	NPC87714
0.7488	Intermediate Similarity	NPC470484
0.7488	Intermediate Similarity	NPC162440
0.7477	Intermediate Similarity	NPC266994
0.7467	Intermediate Similarity	NPC476429
0.7452	Intermediate Similarity	NPC193906
0.7452	Intermediate Similarity	NPC23080
0.7444	Intermediate Similarity	NPC248903
0.7427	Intermediate Similarity	NPC254957
0.7421	Intermediate Similarity	NPC71539
0.7421	Intermediate Similarity	NPC148124
0.7421	Intermediate Similarity	NPC250960
0.7418	Intermediate Similarity	NPC308943
0.7414	Intermediate Similarity	NPC120239
0.7411	Intermediate Similarity	NPC74216
0.7404	Intermediate Similarity	NPC272706
0.74	Intermediate Similarity	NPC222524
0.7399	Intermediate Similarity	NPC26928
0.7376	Intermediate Similarity	NPC99724
0.7366	Intermediate Similarity	NPC474059
0.7359	Intermediate Similarity	NPC113455
0.7352	Intermediate Similarity	NPC313327
0.7343	Intermediate Similarity	NPC470485
0.7339	Intermediate Similarity	NPC55470
0.7339	Intermediate Similarity	NPC189661
0.7336	Intermediate Similarity	NPC478075
0.7323	Intermediate Similarity	NPC96901
0.7317	Intermediate Similarity	NPC477259
0.7317	Intermediate Similarity	NPC169387
0.7308	Intermediate Similarity	NPC221687
0.73	Intermediate Similarity	NPC285941
0.729	Intermediate Similarity	NPC195787
0.729	Intermediate Similarity	NPC246140
0.7286	Intermediate Similarity	NPC17677
0.7282	Intermediate Similarity	NPC475780
0.7277	Intermediate Similarity	NPC190461
0.7269	Intermediate Similarity	NPC168250
0.7264	Intermediate Similarity	NPC471489
0.726	Intermediate Similarity	NPC302001
0.7246	Intermediate Similarity	NPC470483
0.7246	Intermediate Similarity	NPC203628
0.7243	Intermediate Similarity	NPC329833
0.723	Intermediate Similarity	NPC52801
0.7228	Intermediate Similarity	NPC287588
0.7225	Intermediate Similarity	NPC470821
0.7225	Intermediate Similarity	NPC223242
0.7206	Intermediate Similarity	NPC179704
0.7206	Intermediate Similarity	NPC115906
0.72	Intermediate Similarity	NPC477394
0.72	Intermediate Similarity	NPC474708
0.7198	Intermediate Similarity	NPC5630
0.7198	Intermediate Similarity	NPC312531
0.719	Intermediate Similarity	NPC477258
0.719	Intermediate Similarity	NPC97100
0.719	Intermediate Similarity	NPC473375
0.7186	Intermediate Similarity	NPC131977
0.7183	Intermediate Similarity	NPC232600
0.7179	Intermediate Similarity	NPC225319
0.7171	Intermediate Similarity	NPC249405
0.7162	Intermediate Similarity	NPC139373
0.7157	Intermediate Similarity	NPC24954
0.715	Intermediate Similarity	NPC475845
0.715	Intermediate Similarity	NPC477185
0.7143	Intermediate Similarity	NPC207873
0.7143	Intermediate Similarity	NPC100573
0.713	Intermediate Similarity	NPC108826
0.7124	Intermediate Similarity	NPC469450
0.7124	Intermediate Similarity	NPC122886
0.7116	Intermediate Similarity	NPC473460
0.7115	Intermediate Similarity	NPC174629
0.7115	Intermediate Similarity	NPC208890
0.7112	Intermediate Similarity	NPC184680
0.7109	Intermediate Similarity	NPC303214
0.7105	Intermediate Similarity	NPC311906
0.7103	Intermediate Similarity	NPC471512
0.7101	Intermediate Similarity	NPC214629
0.71	Intermediate Similarity	NPC57812
0.71	Intermediate Similarity	NPC474324
0.7097	Intermediate Similarity	NPC222561
0.7095	Intermediate Similarity	NPC203972
0.7082	Intermediate Similarity	NPC470785
0.7079	Intermediate Similarity	NPC65403
0.7077	Intermediate Similarity	NPC113946
0.7075	Intermediate Similarity	NPC24228
0.7071	Intermediate Similarity	NPC133609
0.7067	Intermediate Similarity	NPC230098
0.7067	Intermediate Similarity	NPC320088
0.7065	Intermediate Similarity	NPC241055
0.7064	Intermediate Similarity	NPC469452
0.7064	Intermediate Similarity	NPC329329
0.7064	Intermediate Similarity	NPC317709
0.7064	Intermediate Similarity	NPC469722
0.7064	Intermediate Similarity	NPC469451
0.7056	Intermediate Similarity	NPC477080
0.7053	Intermediate Similarity	NPC276674
0.7053	Intermediate Similarity	NPC83511
0.7053	Intermediate Similarity	NPC475981
0.7053	Intermediate Similarity	NPC33902
0.7053	Intermediate Similarity	NPC116007
0.7053	Intermediate Similarity	NPC474746
0.7048	Intermediate Similarity	NPC115588
0.7044	Intermediate Similarity	NPC477187
0.7042	Intermediate Similarity	NPC189079
0.704	Intermediate Similarity	NPC305984
0.7037	Intermediate Similarity	NPC41216
0.7028	Intermediate Similarity	NPC162653
0.7026	Intermediate Similarity	NPC29285
0.7023	Intermediate Similarity	NPC295676
0.7014	Intermediate Similarity	NPC472098
0.7009	Intermediate Similarity	NPC301501
0.7009	Intermediate Similarity	NPC474183
0.7009	Intermediate Similarity	NPC470784
0.7005	Intermediate Similarity	NPC52262
0.7004	Intermediate Similarity	NPC329932
0.7	Intermediate Similarity	NPC33507
0.6991	Remote Similarity	NPC475747
0.6991	Remote Similarity	NPC1464
0.6991	Remote Similarity	NPC474077
0.699	Remote Similarity	NPC474745
0.699	Remote Similarity	NPC220961
0.699	Remote Similarity	NPC78733
0.6978	Remote Similarity	NPC219397
0.6978	Remote Similarity	NPC37957
0.6977	Remote Similarity	NPC474427
0.6974	Remote Similarity	NPC233029
0.6974	Remote Similarity	NPC210148
0.6967	Remote Similarity	NPC284685
0.6965	Remote Similarity	NPC469915
0.6955	Remote Similarity	NPC471561
0.6952	Remote Similarity	NPC237579
0.6952	Remote Similarity	NPC474904
0.695	Remote Similarity	NPC476569
0.6947	Remote Similarity	NPC476567

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC159815 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	682
0.2-0.3	868
0.3-0.4	1630
0.4-0.5	3024
0.5-0.6	2201
0.6-0.7	500
0.7-0.8	29
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7835	Intermediate Similarity	NPD5312	Approved
0.7835	Intermediate Similarity	NPD5313	Approved
0.7548	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD5071	Phase 2
0.7419	Intermediate Similarity	NPD7559	Phase 2
0.73	Intermediate Similarity	NPD5600	Discontinued
0.7273	Intermediate Similarity	NPD5582	Discontinued
0.7233	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4859	Phase 1
0.7222	Intermediate Similarity	NPD4166	Phase 2
0.7206	Intermediate Similarity	NPD2968	Approved
0.7206	Intermediate Similarity	NPD2971	Approved
0.7194	Intermediate Similarity	NPD6533	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD3639	Approved
0.7173	Intermediate Similarity	NPD3640	Phase 3
0.7173	Intermediate Similarity	NPD3641	Approved
0.7171	Intermediate Similarity	NPD6021	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD4885	Approved
0.715	Intermediate Similarity	NPD5620	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6238	Discontinued
0.7098	Intermediate Similarity	NPD7858	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD3591	Approved
0.7032	Intermediate Similarity	NPD3592	Approved
0.7	Intermediate Similarity	NPD2488	Approved
0.7	Intermediate Similarity	NPD6107	Approved
0.7	Intermediate Similarity	NPD2490	Approved
0.6996	Remote Similarity	NPD5561	Approved
0.6996	Remote Similarity	NPD5562	Approved
0.6991	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD8027	Approved
0.6983	Remote Similarity	NPD6625	Approved
0.698	Remote Similarity	NPD4481	Phase 3
0.6967	Remote Similarity	NPD7955	Approved
0.6967	Remote Similarity	NPD7956	Approved
0.696	Remote Similarity	NPD6997	Phase 2
0.6957	Remote Similarity	NPD7281	Phase 3
0.6957	Remote Similarity	NPD7280	Phase 3
0.6957	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD3437	Discontinued
0.6942	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7225	Discontinued
0.6927	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.692	Remote Similarity	NPD5025	Approved
0.6916	Remote Similarity	NPD7805	Phase 3
0.6915	Remote Similarity	NPD6457	Approved
0.6912	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD8016	Phase 3
0.6905	Remote Similarity	NPD7291	Discontinued
0.6891	Remote Similarity	NPD4584	Approved
0.6881	Remote Similarity	NPD5186	Approved
0.6881	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD5183	Approved
0.6878	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.687	Remote Similarity	NPD7186	Phase 3
0.6863	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD3912	Discontinued
0.6853	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7110	Phase 1
0.6849	Remote Similarity	NPD6644	Discontinued
0.6845	Remote Similarity	NPD7479	Phase 2
0.6844	Remote Similarity	NPD8149	Discontinued
0.6842	Remote Similarity	NPD6618	Phase 2
0.684	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD6723	Discontinued
0.6837	Remote Similarity	NPD2975	Approved
0.6837	Remote Similarity	NPD2974	Approved
0.6837	Remote Similarity	NPD2973	Approved
0.6835	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD3983	Phase 3
0.6827	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD7803	Approved
0.682	Remote Similarity	NPD4580	Approved
0.6809	Remote Similarity	NPD8459	Approved
0.6809	Remote Similarity	NPD8460	Approved
0.6806	Remote Similarity	NPD4420	Approved
0.6805	Remote Similarity	NPD8358	Approved
0.6798	Remote Similarity	NPD3051	Approved
0.6796	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD7279	Phase 2
0.6783	Remote Similarity	NPD7278	Phase 2
0.6776	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3631	Phase 3
0.6773	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6773	Remote Similarity	NPD4040	Phase 1
0.6768	Remote Similarity	NPD4773	Phase 2
0.6768	Remote Similarity	NPD4772	Phase 2
0.6765	Remote Similarity	NPD2969	Approved
0.6765	Remote Similarity	NPD2970	Approved
0.6762	Remote Similarity	NPD6853	Approved
0.6762	Remote Similarity	NPD6851	Approved
0.6759	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD5005	Approved
0.6758	Remote Similarity	NPD5006	Approved
0.6757	Remote Similarity	NPD5658	Approved
0.6754	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD4846	Phase 2
0.6745	Remote Similarity	NPD3349	Phase 2
0.6741	Remote Similarity	NPD683	Approved
0.6734	Remote Similarity	NPD7298	Approved
0.6733	Remote Similarity	NPD4796	Discontinued
0.6732	Remote Similarity	NPD2489	Approved
0.6732	Remote Similarity	NPD27	Approved
0.6731	Remote Similarity	NPD6297	Approved
0.6731	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8466	Approved
0.6719	Remote Similarity	NPD8467	Approved
0.6719	Remote Similarity	NPD8465	Approved
0.6717	Remote Similarity	NPD6875	Approved
0.6717	Remote Similarity	NPD6876	Approved
0.6716	Remote Similarity	NPD1742	Approved
0.6716	Remote Similarity	NPD1743	Approved
0.6716	Remote Similarity	NPD19	Approved
0.6712	Remote Similarity	NPD2494	Approved
0.6712	Remote Similarity	NPD3452	Approved
0.6712	Remote Similarity	NPD3450	Approved
0.6712	Remote Similarity	NPD3416	Discontinued
0.6712	Remote Similarity	NPD2493	Approved
0.6712	Remote Similarity	NPD6321	Discontinued
0.671	Remote Similarity	NPD7820	Phase 3
0.67	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD7262	Phase 1
0.6697	Remote Similarity	NPD4583	Approved
0.6697	Remote Similarity	NPD4582	Approved
0.6696	Remote Similarity	NPD7047	Phase 3
0.6682	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD7048	Phase 3
0.6667	Remote Similarity	NPD6357	Discontinued
0.6667	Remote Similarity	NPD7708	Approved
0.6667	Remote Similarity	NPD4107	Approved
0.6667	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD4004	Approved
0.6652	Remote Similarity	NPD4002	Approved
0.665	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7248	Discontinued
0.6636	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD7560	Approved
0.6618	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD8425	Approved
0.6615	Remote Similarity	NPD8426	Approved
0.6607	Remote Similarity	NPD4154	Approved
0.6606	Remote Similarity	NPD5515	Phase 2
0.6606	Remote Similarity	NPD5564	Approved
0.6592	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD6612	Phase 2
0.659	Remote Similarity	NPD6493	Phase 3
0.6589	Remote Similarity	NPD5188	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD8427	Approved
0.6589	Remote Similarity	NPD8428	Approved
0.6589	Remote Similarity	NPD8429	Approved
0.6587	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6586	Remote Similarity	NPD8091	Phase 3
0.6585	Remote Similarity	NPD7126	Discontinued
0.658	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.657	Remote Similarity	NPD5997	Discontinued
0.6568	Remote Similarity	NPD4981	Phase 2
0.6566	Remote Similarity	NPD6030	Approved
0.6566	Remote Similarity	NPD6031	Approved
0.6562	Remote Similarity	NPD7263	Phase 2
0.6561	Remote Similarity	NPD4482	Phase 3
0.6555	Remote Similarity	NPD3793	Phase 3
0.655	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD8363	Approved
0.6549	Remote Similarity	NPD8364	Approved
0.6545	Remote Similarity	NPD6874	Approved
0.654	Remote Similarity	NPD3442	Approved
0.654	Remote Similarity	NPD3441	Approved
0.6537	Remote Similarity	NPD2899	Discontinued
0.6537	Remote Similarity	NPD6037	Discontinued
0.6532	Remote Similarity	NPD3516	Approved
0.6532	Remote Similarity	NPD3515	Approved
0.6532	Remote Similarity	NPD3057	Approved
0.6529	Remote Similarity	NPD6790	Phase 1
0.6527	Remote Similarity	NPD6964	Approved
0.6527	Remote Similarity	NPD6963	Approved
0.6524	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.652	Remote Similarity	NPD5676	Approved
0.6515	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD7797	Approved
0.6513	Remote Similarity	NPD7796	Approved
0.6502	Remote Similarity	NPD6517	Phase 3
0.65	Remote Similarity	NPD6877	Discontinued
0.6498	Remote Similarity	NPD3634	Approved
0.6498	Remote Similarity	NPD3633	Approved
0.6498	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD7859	Phase 2
0.6485	Remote Similarity	NPD1769	Discontinued

Structure

CID159815 OpenBabel06191715532D 29 35 0 0 1 0 0 0 0 0999 V2000 3.0659 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 2.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 0.4303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7452 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -0.8595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4891 1.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0002 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7444 0.4301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7443 1.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1226 1.9157 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 1 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 10 1 1 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	442021
ChEMBL	CHEMBL501756
ZINC

Physicochemical Properties

Molecular Weight:	394.19
ALogP:	-0.8877
MLogP:	3.33
XLogP:	0.632
# Rotatable Bonds:	4
Polar Surface Area:	51.24
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	7
# Heavy Atoms:	29

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