NPASS Natural Product

Natural Product: NPC67904

Natural Product ID:	NPC67904
Common Name:	Alpha-Colubrine
IUPAC Name:	(4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-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:	Alpha-Colubrine
Molecular Formula:	C22H24N2O3
Standard InCHIKey:	CAPUGADOGHKUQS-JPPAUQSISA-N
Standard InCHI:	InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
Canonical SMILES:	COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@H]1C[C@H]4C(=CCO3)C2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO28245	Strychnos nux-vomica	Species	Loganiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
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

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 NPC67904 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	296
0.1-0.2	1285
0.2-0.3	4155
0.3-0.4	8412
0.4-0.5	10551
0.5-0.6	5011
0.6-0.7	996
0.7-0.8	157
0.8-0.85	15
0.85-0.9	9
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9451	High Similarity	NPC138830
0.9312	High Similarity	NPC159815
0.898	High Similarity	NPC318525
0.898	High Similarity	NPC10653
0.8757	High Similarity	NPC251212
0.8757	High Similarity	NPC214626
0.8757	High Similarity	NPC139085
0.8656	High Similarity	NPC473004
0.8548	High Similarity	NPC22689
0.8548	High Similarity	NPC105055
0.8533	High Similarity	NPC473007
0.8446	Intermediate Similarity	NPC473005
0.8434	Intermediate Similarity	NPC10732
0.8429	Intermediate Similarity	NPC100863
0.8407	Intermediate Similarity	NPC260075
0.8392	Intermediate Similarity	NPC473006
0.8368	Intermediate Similarity	NPC243626
0.8368	Intermediate Similarity	NPC230313
0.8351	Intermediate Similarity	NPC473008
0.8254	Intermediate Similarity	NPC473569
0.8227	Intermediate Similarity	NPC77777
0.8211	Intermediate Similarity	NPC22476
0.8154	Intermediate Similarity	NPC127178
0.8148	Intermediate Similarity	NPC21425
0.8098	Intermediate Similarity	NPC288110
0.8	Intermediate Similarity	NPC162440
0.798	Intermediate Similarity	NPC127996
0.795	Intermediate Similarity	NPC477161
0.79	Intermediate Similarity	NPC87714
0.7887	Intermediate Similarity	NPC204970
0.7849	Intermediate Similarity	NPC96901
0.7833	Intermediate Similarity	NPC477160
0.783	Intermediate Similarity	NPC473458
0.7756	Intermediate Similarity	NPC82541
0.7751	Intermediate Similarity	NPC222046
0.7744	Intermediate Similarity	NPC203628
0.7729	Intermediate Similarity	NPC189661
0.7727	Intermediate Similarity	NPC161804
0.7723	Intermediate Similarity	NPC14339
0.7723	Intermediate Similarity	NPC475147
0.7711	Intermediate Similarity	NPC52801
0.7692	Intermediate Similarity	NPC474059
0.7664	Intermediate Similarity	NPC471513
0.7659	Intermediate Similarity	NPC475133
0.7635	Intermediate Similarity	NPC329833
0.7609	Intermediate Similarity	NPC225319
0.7608	Intermediate Similarity	NPC234772
0.7596	Intermediate Similarity	NPC113946
0.7588	Intermediate Similarity	NPC303214
0.7576	Intermediate Similarity	NPC470485
0.7574	Intermediate Similarity	NPC232600
0.7571	Intermediate Similarity	NPC195636
0.7571	Intermediate Similarity	NPC126556
0.7536	Intermediate Similarity	NPC269449
0.7512	Intermediate Similarity	NPC195787
0.7512	Intermediate Similarity	NPC246140
0.75	Intermediate Similarity	NPC291173
0.7489	Intermediate Similarity	NPC477395
0.7488	Intermediate Similarity	NPC305984
0.7488	Intermediate Similarity	NPC231924
0.7475	Intermediate Similarity	NPC470483
0.7465	Intermediate Similarity	NPC476069
0.7464	Intermediate Similarity	NPC119722
0.7446	Intermediate Similarity	NPC29285
0.7431	Intermediate Similarity	NPC477397
0.743	Intermediate Similarity	NPC128476
0.7424	Intermediate Similarity	NPC174629
0.7422	Intermediate Similarity	NPC477393
0.7419	Intermediate Similarity	NPC470480
0.7415	Intermediate Similarity	NPC41216
0.7407	Intermediate Similarity	NPC115588
0.7398	Intermediate Similarity	NPC52262
0.7394	Intermediate Similarity	NPC472106
0.7391	Intermediate Similarity	NPC478075
0.7381	Intermediate Similarity	NPC264176
0.738	Intermediate Similarity	NPC282339
0.738	Intermediate Similarity	NPC99632
0.7379	Intermediate Similarity	NPC470484
0.7368	Intermediate Similarity	NPC469915
0.7357	Intermediate Similarity	NPC477396
0.7352	Intermediate Similarity	NPC223242
0.734	Intermediate Similarity	NPC71124
0.7327	Intermediate Similarity	NPC19175
0.7327	Intermediate Similarity	NPC122886
0.7316	Intermediate Similarity	NPC33507
0.7309	Intermediate Similarity	NPC131977
0.7306	Intermediate Similarity	NPC203202
0.7306	Intermediate Similarity	NPC264482
0.7299	Intermediate Similarity	NPC470482
0.7299	Intermediate Similarity	NPC470481
0.7295	Intermediate Similarity	NPC268077
0.7294	Intermediate Similarity	NPC476436
0.7292	Intermediate Similarity	NPC473743
0.729	Intermediate Similarity	NPC473041
0.7287	Intermediate Similarity	NPC472120
0.7287	Intermediate Similarity	NPC472101
0.7285	Intermediate Similarity	NPC139373
0.7269	Intermediate Similarity	NPC46259
0.7263	Intermediate Similarity	NPC279527
0.7263	Intermediate Similarity	NPC214960
0.7261	Intermediate Similarity	NPC133609
0.7256	Intermediate Similarity	NPC37957
0.7256	Intermediate Similarity	NPC219397
0.725	Intermediate Similarity	NPC5630
0.7246	Intermediate Similarity	NPC207971
0.7244	Intermediate Similarity	NPC469450
0.7234	Intermediate Similarity	NPC248117
0.7232	Intermediate Similarity	NPC184680
0.7229	Intermediate Similarity	NPC189079
0.722	Intermediate Similarity	NPC476220
0.722	Intermediate Similarity	NPC160113
0.722	Intermediate Similarity	NPC5374
0.7214	Intermediate Similarity	NPC28510
0.7204	Intermediate Similarity	NPC476651
0.72	Intermediate Similarity	NPC470784
0.72	Intermediate Similarity	NPC474183
0.72	Intermediate Similarity	NPC470785
0.72	Intermediate Similarity	NPC151171
0.7198	Intermediate Similarity	NPC1464
0.7196	Intermediate Similarity	NPC176983
0.7196	Intermediate Similarity	NPC286871
0.7192	Intermediate Similarity	NPC221687
0.7188	Intermediate Similarity	NPC154922
0.7181	Intermediate Similarity	NPC469452
0.7181	Intermediate Similarity	NPC469722
0.7181	Intermediate Similarity	NPC193410
0.7181	Intermediate Similarity	NPC469451
0.7143	Intermediate Similarity	NPC254957
0.7136	Intermediate Similarity	NPC266994
0.7136	Intermediate Similarity	NPC102760
0.713	Intermediate Similarity	NPC476429
0.7128	Intermediate Similarity	NPC61013
0.7124	Intermediate Similarity	NPC301501
0.712	Intermediate Similarity	NPC471124
0.7118	Intermediate Similarity	NPC329932
0.7114	Intermediate Similarity	NPC477186
0.7113	Intermediate Similarity	NPC476425
0.7105	Intermediate Similarity	NPC472117
0.7098	Intermediate Similarity	NPC473105
0.7097	Intermediate Similarity	NPC153923
0.7093	Intermediate Similarity	NPC304837
0.7093	Intermediate Similarity	NPC476258
0.7092	Intermediate Similarity	NPC186669
0.7087	Intermediate Similarity	NPC138615
0.7087	Intermediate Similarity	NPC218733
0.7087	Intermediate Similarity	NPC23080
0.7087	Intermediate Similarity	NPC132874
0.7087	Intermediate Similarity	NPC265642
0.7087	Intermediate Similarity	NPC193906
0.7078	Intermediate Similarity	NPC250960
0.7078	Intermediate Similarity	NPC71539
0.7073	Intermediate Similarity	NPC473375
0.7073	Intermediate Similarity	NPC97100
0.7072	Intermediate Similarity	NPC74216
0.7072	Intermediate Similarity	NPC311906
0.7062	Intermediate Similarity	NPC308943
0.7062	Intermediate Similarity	NPC198160
0.7059	Intermediate Similarity	NPC203972
0.7056	Intermediate Similarity	NPC6974
0.7056	Intermediate Similarity	NPC321211
0.7056	Intermediate Similarity	NPC99043
0.7056	Intermediate Similarity	NPC472098
0.7056	Intermediate Similarity	NPC218594
0.7051	Intermediate Similarity	NPC303658
0.705	Intermediate Similarity	NPC322621
0.7048	Intermediate Similarity	NPC131486
0.7047	Intermediate Similarity	NPC167724
0.7047	Intermediate Similarity	NPC223595
0.7047	Intermediate Similarity	NPC224970
0.7044	Intermediate Similarity	NPC25401
0.7043	Intermediate Similarity	NPC81939
0.7041	Intermediate Similarity	NPC320147
0.7035	Intermediate Similarity	NPC159963
0.7031	Intermediate Similarity	NPC299582
0.7031	Intermediate Similarity	NPC113455
0.7028	Intermediate Similarity	NPC205926
0.702	Intermediate Similarity	NPC222524
0.7014	Intermediate Similarity	NPC21638
0.7014	Intermediate Similarity	NPC477394
0.7013	Intermediate Similarity	NPC475666
0.7005	Intermediate Similarity	NPC285941
0.7005	Intermediate Similarity	NPC234933
0.7	Intermediate Similarity	NPC471122
0.6995	Remote Similarity	NPC45389
0.6991	Remote Similarity	NPC55470
0.6986	Remote Similarity	NPC471512
0.6965	Remote Similarity	NPC259626
0.6963	Remote Similarity	NPC472102
0.6963	Remote Similarity	NPC309531
0.6961	Remote Similarity	NPC1820
0.6954	Remote Similarity	NPC476441
0.6952	Remote Similarity	NPC474077
0.6951	Remote Similarity	NPC248903
0.6948	Remote Similarity	NPC475910
0.6947	Remote Similarity	NPC123241
0.6946	Remote Similarity	NPC477259
0.6946	Remote Similarity	NPC169387
0.6943	Remote Similarity	NPC70172
0.694	Remote Similarity	NPC120239
0.6939	Remote Similarity	NPC307640

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC67904 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	659
0.2-0.3	793
0.3-0.4	1326
0.4-0.5	2840
0.5-0.6	2690
0.6-0.7	610
0.7-0.8	31
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
0.7641	Intermediate Similarity	NPD5620	Clinical (unspecified phase)
0.7641	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7488	Intermediate Similarity	NPD6238	Discontinued
0.7433	Intermediate Similarity	NPD6533	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD6021	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD5183	Approved
0.7368	Intermediate Similarity	NPD5186	Approved
0.7358	Intermediate Similarity	NPD5313	Approved
0.7358	Intermediate Similarity	NPD5312	Approved
0.7358	Intermediate Similarity	NPD5600	Discontinued
0.7343	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD6457	Approved
0.7283	Intermediate Similarity	NPD814	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8027	Approved
0.7246	Intermediate Similarity	NPD7064	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD6654	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD5294	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6357	Discontinued
0.715	Intermediate Similarity	NPD6321	Discontinued
0.7143	Intermediate Similarity	NPD7479	Phase 2
0.7143	Intermediate Similarity	NPD5900	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5521	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD5071	Phase 2
0.7079	Intermediate Similarity	NPD5896	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6644	Discontinued
0.7041	Intermediate Similarity	NPD5603	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD5997	Discontinued
0.7019	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD8016	Phase 3
0.7009	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD3437	Discontinued
0.6985	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7126	Discontinued
0.6957	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD3793	Phase 3
0.6915	Remote Similarity	NPD2971	Approved
0.6915	Remote Similarity	NPD2968	Approved
0.6892	Remote Similarity	NPD3912	Discontinued
0.6872	Remote Similarity	NPD3983	Phase 3
0.6872	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD4859	Phase 1
0.6859	Remote Similarity	NPD7248	Discontinued
0.684	Remote Similarity	NPD6790	Phase 1
0.6837	Remote Similarity	NPD4166	Phase 2
0.6835	Remote Similarity	NPD7559	Phase 2
0.683	Remote Similarity	NPD7186	Phase 3
0.6828	Remote Similarity	NPD4885	Approved
0.6814	Remote Similarity	NPD4981	Phase 2
0.6806	Remote Similarity	NPD4201	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD5515	Phase 2
0.6791	Remote Similarity	NPD2916	Discontinued
0.6786	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD3640	Phase 3
0.6772	Remote Similarity	NPD3639	Approved
0.6772	Remote Similarity	NPD3641	Approved
0.6771	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD4796	Discontinued
0.6768	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD8358	Approved
0.6757	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD19	Approved
0.6753	Remote Similarity	NPD1742	Approved
0.6753	Remote Similarity	NPD1743	Approved
0.6746	Remote Similarity	NPD5582	Discontinued
0.6743	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5823	Approved
0.673	Remote Similarity	NPD6874	Approved
0.6723	Remote Similarity	NPD8359	Phase 2
0.6715	Remote Similarity	NPD2488	Approved
0.6715	Remote Similarity	NPD2490	Approved
0.6714	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD8460	Approved
0.6706	Remote Similarity	NPD8459	Approved
0.6699	Remote Similarity	NPD7291	Discontinued
0.6699	Remote Similarity	NPD8025	Phase 2
0.6685	Remote Similarity	NPD3110	Approved
0.6685	Remote Similarity	NPD3109	Approved
0.6683	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD7426	Phase 1
0.6667	Remote Similarity	NPD7225	Discontinued
0.6667	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3416	Discontinued
0.6667	Remote Similarity	NPD7820	Phase 3
0.6653	Remote Similarity	NPD7956	Approved
0.6653	Remote Similarity	NPD7955	Approved
0.6652	Remote Similarity	NPD7805	Phase 3
0.6651	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.665	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD5496	Approved
0.6636	Remote Similarity	NPD4154	Approved
0.6635	Remote Similarity	NPD5994	Discontinued
0.6622	Remote Similarity	NPD8311	Discontinued
0.6619	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD5967	Approved
0.6614	Remote Similarity	NPD8467	Approved
0.6614	Remote Similarity	NPD8466	Approved
0.6614	Remote Similarity	NPD3124	Discontinued
0.6614	Remote Similarity	NPD8465	Approved
0.6606	Remote Similarity	NPD5293	Phase 2
0.6605	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4481	Phase 3
0.66	Remote Similarity	NPD2246	Approved
0.66	Remote Similarity	NPD2248	Approved
0.6598	Remote Similarity	NPD1769	Discontinued
0.6587	Remote Similarity	NPD5114	Approved
0.6587	Remote Similarity	NPD5112	Approved
0.6587	Remote Similarity	NPD5113	Approved
0.6585	Remote Similarity	NPD7281	Phase 3
0.6585	Remote Similarity	NPD7280	Phase 3
0.6585	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD7560	Approved
0.6577	Remote Similarity	NPD5025	Approved
0.6575	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD5860	Discontinued
0.6571	Remote Similarity	NPD7262	Phase 1
0.657	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.657	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.657	Remote Similarity	NPD4515	Suspended
0.6567	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD6037	Discontinued
0.6566	Remote Similarity	NPD2904	Discontinued
0.656	Remote Similarity	NPD2906	Approved
0.656	Remote Similarity	NPD2907	Approved
0.6559	Remote Similarity	NPD7752	Approved
0.6559	Remote Similarity	NPD7753	Approved
0.655	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD6997	Phase 2
0.6546	Remote Similarity	NPD7110	Phase 1
0.6546	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6551	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD5754	Discontinued
0.6538	Remote Similarity	NPD3349	Phase 2
0.6535	Remote Similarity	NPD6645	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD6107	Approved
0.6526	Remote Similarity	NPD4668	Phase 2
0.6524	Remote Similarity	NPD5937	Approved
0.652	Remote Similarity	NPD6878	Phase 2
0.652	Remote Similarity	NPD6879	Phase 2
0.6518	Remote Similarity	NPD7803	Approved
0.6515	Remote Similarity	NPD7400	Phase 3
0.6511	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.651	Remote Similarity	NPD8425	Approved
0.651	Remote Similarity	NPD8426	Approved
0.6509	Remote Similarity	NPD6723	Discontinued
0.6509	Remote Similarity	NPD3964	Approved
0.6506	Remote Similarity	NPD8364	Approved
0.6506	Remote Similarity	NPD8363	Approved
0.6505	Remote Similarity	NPD4078	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD8149	Discontinued
0.6502	Remote Similarity	NPD5562	Approved
0.6502	Remote Similarity	NPD5561	Approved
0.65	Remote Similarity	NPD3051	Approved
0.6498	Remote Similarity	NPD4040	Phase 1
0.6498	Remote Similarity	NPD6250	Discontinued
0.6495	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD3297	Approved
0.6495	Remote Similarity	NPD5617	Suspended
0.6493	Remote Similarity	NPD4539	Phase 1
0.6492	Remote Similarity	NPD4584	Approved
0.6485	Remote Similarity	NPD5938	Phase 3
0.6484	Remote Similarity	NPD4082	Approved
0.6482	Remote Similarity	NPD8429	Approved
0.6482	Remote Similarity	NPD8428	Approved
0.6482	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD8427	Approved
0.6481	Remote Similarity	NPD7626	Approved
0.6481	Remote Similarity	NPD7627	Approved
0.648	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6479	Remote Similarity	NPD2973	Approved
0.6479	Remote Similarity	NPD2975	Approved
0.6479	Remote Similarity	NPD2974	Approved
0.6476	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD3141	Discontinued
0.6473	Remote Similarity	NPD6618	Phase 2
0.6473	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD4493	Discontinued
0.6468	Remote Similarity	NPD2970	Approved
0.6468	Remote Similarity	NPD2969	Approved
0.6468	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD1078	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD1309	Phase 2
0.6465	Remote Similarity	NPD4580	Approved
0.6465	Remote Similarity	NPD1307	Phase 2
0.646	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD6716	Phase 1
0.6456	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD3591	Approved
0.6455	Remote Similarity	NPD3592	Approved
0.6454	Remote Similarity	NPD8365	Clinical (unspecified phase)

Structure

CID67904 OpenBabel06191715402D 27 33 0 0 1 0 0 0 0 0999 V2000 -3.7251 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -2.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -0.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7377 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.8508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4741 -1.7030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0002 0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7369 -0.4257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7368 -1.2773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1012 -1.8964 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 -0.7186 1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 9 1 1 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 10 1 1 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 6 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12303796
ChEMBL	CHEMBL2164940
ZINC

Physicochemical Properties

Molecular Weight:	364.18
ALogP:	-0.8359
MLogP:	3.33
XLogP:	1.076
# Rotatable Bonds:	2
Polar Surface Area:	42.01
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	7
# Heavy Atoms:	27

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