NPASS Natural Product

Natural Product: NPC303214

Natural Product ID:	NPC303214
Common Name:	Melodinine N
IUPAC Name:
Synonyms:	Melodinine N
Molecular Formula:	C22H26N2O3
Standard InCHIKey:	ADSPPDVBJPIBSG-FKBYEOEOSA-N
Standard InCHI:	InChI=1S/C22H26N2O3/c1-4-21-6-5-8-24-9-7-22(20(21)24)15-10-13(2)17(25)11-16(15)23-18(22)14(12-21)19(26)27-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
Canonical SMILES:	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)O)C
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
NPO33137	melodinus suaveolens	Species	Apocynaceae	Eukaryota				PMID[22260257]

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
NPT81	Cell Line	A549	Homo sapiens	IC50	=	18500	nM	7650675
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3500	nM	24900715
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	15500	nM	24099364
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	15100	nM	23743282
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	15000	nM	11844673

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 NPC303214 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	226
0.1-0.2	1055
0.2-0.3	3874
0.3-0.4	8537
0.4-0.5	9523
0.5-0.6	6575
0.6-0.7	959
0.7-0.8	112
0.8-0.85	19
0.85-0.9	5
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9769	High Similarity	NPC203628
0.9719	High Similarity	NPC232600
0.9213	High Similarity	NPC22476
0.9157	High Similarity	NPC5630
0.893	High Similarity	NPC87714
0.8802	High Similarity	NPC119722
0.8632	High Similarity	NPC475147
0.8528	High Similarity	NPC126556
0.8505	High Similarity	NPC269449
0.8454	Intermediate Similarity	NPC475133
0.8382	Intermediate Similarity	NPC123241
0.8343	Intermediate Similarity	NPC293458
0.8333	Intermediate Similarity	NPC189661
0.8261	Intermediate Similarity	NPC97584
0.8235	Intermediate Similarity	NPC115588
0.822	Intermediate Similarity	NPC218733
0.822	Intermediate Similarity	NPC138615
0.822	Intermediate Similarity	NPC132874
0.822	Intermediate Similarity	NPC265642
0.8187	Intermediate Similarity	NPC186669
0.8171	Intermediate Similarity	NPC61013
0.8144	Intermediate Similarity	NPC1464
0.8088	Intermediate Similarity	NPC128476
0.8079	Intermediate Similarity	NPC248117
0.8066	Intermediate Similarity	NPC151171
0.8023	Intermediate Similarity	NPC193410
0.8023	Intermediate Similarity	NPC36495
0.8009	Intermediate Similarity	NPC469734
0.7971	Intermediate Similarity	NPC19175
0.796	Intermediate Similarity	NPC127996
0.7953	Intermediate Similarity	NPC469722
0.7946	Intermediate Similarity	NPC218594
0.7946	Intermediate Similarity	NPC99043
0.7941	Intermediate Similarity	NPC77777
0.7938	Intermediate Similarity	NPC100863
0.7935	Intermediate Similarity	NPC203202
0.7935	Intermediate Similarity	NPC264482
0.7857	Intermediate Similarity	NPC223595
0.7857	Intermediate Similarity	NPC167724
0.7857	Intermediate Similarity	NPC224970
0.7839	Intermediate Similarity	NPC195787
0.7839	Intermediate Similarity	NPC246140
0.7805	Intermediate Similarity	NPC195636
0.776	Intermediate Similarity	NPC474059
0.7737	Intermediate Similarity	NPC52262
0.7727	Intermediate Similarity	NPC469732
0.7725	Intermediate Similarity	NPC159963
0.7692	Intermediate Similarity	NPC476069
0.7667	Intermediate Similarity	NPC469428
0.766	Intermediate Similarity	NPC6974
0.7639	Intermediate Similarity	NPC291173
0.7588	Intermediate Similarity	NPC67904
0.7565	Intermediate Similarity	NPC14994
0.7538	Intermediate Similarity	NPC25401
0.75	Intermediate Similarity	NPC330009
0.75	Intermediate Similarity	NPC329338
0.75	Intermediate Similarity	NPC469726
0.7446	Intermediate Similarity	NPC99632
0.7446	Intermediate Similarity	NPC282339
0.7424	Intermediate Similarity	NPC243626
0.7402	Intermediate Similarity	NPC477161
0.7376	Intermediate Similarity	NPC469450
0.7344	Intermediate Similarity	NPC39822
0.733	Intermediate Similarity	NPC39679
0.7323	Intermediate Similarity	NPC204970
0.7313	Intermediate Similarity	NPC306376
0.7311	Intermediate Similarity	NPC222046
0.7311	Intermediate Similarity	NPC219397
0.7311	Intermediate Similarity	NPC288110
0.731	Intermediate Similarity	NPC473569
0.7309	Intermediate Similarity	NPC469451
0.7309	Intermediate Similarity	NPC469452
0.7296	Intermediate Similarity	NPC21425
0.7287	Intermediate Similarity	NPC33507
0.7273	Intermediate Similarity	NPC28510
0.7264	Intermediate Similarity	NPC161804
0.7251	Intermediate Similarity	NPC3207
0.725	Intermediate Similarity	NPC230313
0.7244	Intermediate Similarity	NPC329932
0.7241	Intermediate Similarity	NPC127178
0.7222	Intermediate Similarity	NPC231924
0.7207	Intermediate Similarity	NPC131977
0.72	Intermediate Similarity	NPC470485
0.7196	Intermediate Similarity	NPC10653
0.7196	Intermediate Similarity	NPC318525
0.7194	Intermediate Similarity	NPC473007
0.7183	Intermediate Similarity	NPC303658
0.7183	Intermediate Similarity	NPC473041
0.7175	Intermediate Similarity	NPC301501
0.7169	Intermediate Similarity	NPC223242
0.7157	Intermediate Similarity	NPC138830
0.715	Intermediate Similarity	NPC127082
0.7143	Intermediate Similarity	NPC279527
0.7143	Intermediate Similarity	NPC87413
0.7143	Intermediate Similarity	NPC214960
0.7143	Intermediate Similarity	NPC472115
0.7143	Intermediate Similarity	NPC472114
0.7143	Intermediate Similarity	NPC144691
0.7136	Intermediate Similarity	NPC22689
0.7136	Intermediate Similarity	NPC105055
0.7128	Intermediate Similarity	NPC204867
0.7112	Intermediate Similarity	NPC225319
0.7109	Intermediate Similarity	NPC159815
0.7104	Intermediate Similarity	NPC139373
0.71	Intermediate Similarity	NPC470483
0.709	Intermediate Similarity	NPC299582
0.7089	Intermediate Similarity	NPC469928
0.7089	Intermediate Similarity	NPC234772
0.7078	Intermediate Similarity	NPC473458
0.7077	Intermediate Similarity	NPC70092
0.7065	Intermediate Similarity	NPC473004
0.7064	Intermediate Similarity	NPC122886
0.7062	Intermediate Similarity	NPC23294
0.7059	Intermediate Similarity	NPC148468
0.7059	Intermediate Similarity	NPC263709
0.7059	Intermediate Similarity	NPC310403
0.7059	Intermediate Similarity	NPC97380
0.7059	Intermediate Similarity	NPC63210
0.7059	Intermediate Similarity	NPC243673
0.705	Intermediate Similarity	NPC174629
0.705	Intermediate Similarity	NPC473008
0.7048	Intermediate Similarity	NPC477160
0.7045	Intermediate Similarity	NPC194740
0.7044	Intermediate Similarity	NPC473375
0.7044	Intermediate Similarity	NPC97100
0.7039	Intermediate Similarity	NPC472329
0.7039	Intermediate Similarity	NPC472330
0.7037	Intermediate Similarity	NPC174760
0.7037	Intermediate Similarity	NPC150239
0.7033	Intermediate Similarity	NPC198160
0.7033	Intermediate Similarity	NPC478075
0.7026	Intermediate Similarity	NPC94174
0.7019	Intermediate Similarity	NPC301292
0.7019	Intermediate Similarity	NPC313112
0.7015	Intermediate Similarity	NPC1820
0.7014	Intermediate Similarity	NPC303951
0.7005	Intermediate Similarity	NPC153694
0.7005	Intermediate Similarity	NPC211525
0.7	Intermediate Similarity	NPC52059
0.7	Intermediate Similarity	NPC470069
0.6996	Remote Similarity	NPC473105
0.6995	Remote Similarity	NPC276993
0.6995	Remote Similarity	NPC293255
0.6995	Remote Similarity	NPC210415
0.6995	Remote Similarity	NPC21752
0.6995	Remote Similarity	NPC181138
0.6995	Remote Similarity	NPC298851
0.6987	Remote Similarity	NPC475666
0.6984	Remote Similarity	NPC472117
0.6984	Remote Similarity	NPC472121
0.6981	Remote Similarity	NPC82541
0.6953	Remote Similarity	NPC329982
0.6952	Remote Similarity	NPC4687
0.695	Remote Similarity	NPC181928
0.6948	Remote Similarity	NPC470481
0.6948	Remote Similarity	NPC470482
0.6944	Remote Similarity	NPC247803
0.6943	Remote Similarity	NPC126676
0.6943	Remote Similarity	NPC469671
0.6943	Remote Similarity	NPC81939
0.6933	Remote Similarity	NPC473187
0.6931	Remote Similarity	NPC472102
0.6931	Remote Similarity	NPC474058
0.6931	Remote Similarity	NPC309531
0.693	Remote Similarity	NPC148183
0.693	Remote Similarity	NPC152768
0.6927	Remote Similarity	NPC90967
0.6923	Remote Similarity	NPC15987
0.6923	Remote Similarity	NPC225857
0.6923	Remote Similarity	NPC288759
0.6923	Remote Similarity	NPC471513
0.6919	Remote Similarity	NPC86834
0.6919	Remote Similarity	NPC210828
0.6907	Remote Similarity	NPC251212
0.6907	Remote Similarity	NPC214626
0.6907	Remote Similarity	NPC139085
0.6904	Remote Similarity	NPC298320
0.6898	Remote Similarity	NPC169402
0.6898	Remote Similarity	NPC161827
0.6898	Remote Similarity	NPC305984
0.6897	Remote Similarity	NPC206109
0.6897	Remote Similarity	NPC114039
0.6891	Remote Similarity	NPC472118
0.6885	Remote Similarity	NPC264589
0.6884	Remote Similarity	NPC116238
0.6878	Remote Similarity	NPC471122
0.6869	Remote Similarity	NPC116178
0.6863	Remote Similarity	NPC203972
0.6859	Remote Similarity	NPC313757
0.6858	Remote Similarity	NPC154922
0.6857	Remote Similarity	NPC133156
0.6856	Remote Similarity	NPC477395
0.6854	Remote Similarity	NPC25961
0.6854	Remote Similarity	NPC476651
0.6849	Remote Similarity	NPC46259
0.6845	Remote Similarity	NPC243834
0.6845	Remote Similarity	NPC70956
0.684	Remote Similarity	NPC207873
0.684	Remote Similarity	NPC100573
0.684	Remote Similarity	NPC205926

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC303214 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	526
0.2-0.3	866
0.3-0.4	1241
0.4-0.5	2697
0.5-0.6	3021
0.6-0.7	621
0.7-0.8	24
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
0.7958	Intermediate Similarity	NPD5937	Approved
0.7437	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD5928	Phase 1
0.7313	Intermediate Similarity	NPD4668	Phase 2
0.723	Intermediate Similarity	NPD5496	Approved
0.7225	Intermediate Similarity	NPD4493	Discontinued
0.7202	Intermediate Similarity	NPD7479	Phase 2
0.7165	Intermediate Similarity	NPD5445	Approved
0.7163	Intermediate Similarity	NPD4859	Phase 1
0.7158	Intermediate Similarity	NPD814	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD3793	Phase 3
0.7116	Intermediate Similarity	NPD5433	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD3298	Approved
0.7081	Intermediate Similarity	NPD4082	Approved
0.7075	Intermediate Similarity	NPD4455	Discontinued
0.7068	Intermediate Similarity	NPD5183	Approved
0.7068	Intermediate Similarity	NPD5186	Approved
0.7033	Intermediate Similarity	NPD4596	Phase 1
0.703	Intermediate Similarity	NPD5610	Approved
0.7028	Intermediate Similarity	NPD4492	Approved
0.7028	Intermediate Similarity	NPD4494	Approved
0.7028	Intermediate Similarity	NPD3888	Discontinued
0.7014	Intermediate Similarity	NPD3893	Discontinued
0.7005	Intermediate Similarity	NPD6795	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD6480	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD4539	Phase 1
0.6942	Remote Similarity	NPD3297	Approved
0.6935	Remote Similarity	NPD8167	Discontinued
0.6931	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD4022	Approved
0.6919	Remote Similarity	NPD3472	Approved
0.6907	Remote Similarity	NPD2248	Approved
0.6907	Remote Similarity	NPD2246	Approved
0.6905	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD3376	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD8364	Approved
0.6888	Remote Similarity	NPD8363	Approved
0.6885	Remote Similarity	NPD3141	Discontinued
0.6881	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD5860	Discontinued
0.6854	Remote Similarity	NPD3372	Discontinued
0.6848	Remote Similarity	NPD1801	Approved
0.6848	Remote Similarity	NPD1802	Approved
0.684	Remote Similarity	NPD2916	Discontinued
0.6839	Remote Similarity	NPD6457	Approved
0.6831	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD6238	Discontinued
0.6789	Remote Similarity	NPD8466	Approved
0.6789	Remote Similarity	NPD8465	Approved
0.6789	Remote Similarity	NPD8428	Approved
0.6789	Remote Similarity	NPD8429	Approved
0.6789	Remote Similarity	NPD8427	Approved
0.6789	Remote Similarity	NPD8467	Approved
0.6786	Remote Similarity	NPD4981	Phase 2
0.6786	Remote Similarity	NPD6199	Discontinued
0.6786	Remote Similarity	NPD5466	Approved
0.6778	Remote Similarity	NPD3170	Approved
0.6777	Remote Similarity	NPD1294	Discontinued
0.6763	Remote Similarity	NPD5195	Discontinued
0.6758	Remote Similarity	NPD9277	Approved
0.6758	Remote Similarity	NPD75	Approved
0.6753	Remote Similarity	NPD3983	Phase 3
0.6753	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD2037	Approved
0.6753	Remote Similarity	NPD4946	Phase 2
0.6751	Remote Similarity	NPD3978	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD1945	Phase 1
0.6736	Remote Similarity	NPD4796	Discontinued
0.6734	Remote Similarity	NPD4329	Approved
0.6734	Remote Similarity	NPD4330	Approved
0.672	Remote Similarity	NPD4888	Discontinued
0.672	Remote Similarity	NPD7528	Approved
0.672	Remote Similarity	NPD3684	Discontinued
0.6719	Remote Similarity	NPD1743	Approved
0.6719	Remote Similarity	NPD1742	Approved
0.6719	Remote Similarity	NPD19	Approved
0.6713	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD7293	Approved
0.6703	Remote Similarity	NPD9276	Approved
0.6703	Remote Similarity	NPD9278	Suspended
0.6703	Remote Similarity	NPD9274	Approved
0.6703	Remote Similarity	NPD9275	Approved
0.6701	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.67	Remote Similarity	NPD3470	Approved
0.67	Remote Similarity	NPD3471	Approved
0.6698	Remote Similarity	NPD4467	Phase 2
0.6698	Remote Similarity	NPD4465	Phase 2
0.6684	Remote Similarity	NPD955	Approved
0.6684	Remote Similarity	NPD2672	Discontinued
0.6684	Remote Similarity	NPD2432	Approved
0.6684	Remote Similarity	NPD2431	Approved
0.6684	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD3782	Discontinued
0.6683	Remote Similarity	NPD5504	Discontinued
0.668	Remote Similarity	NPD8459	Approved
0.668	Remote Similarity	NPD8425	Approved
0.668	Remote Similarity	NPD8460	Approved
0.668	Remote Similarity	NPD8426	Approved
0.6667	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2404	Discontinued
0.6667	Remote Similarity	NPD2454	Approved
0.6667	Remote Similarity	NPD2455	Approved
0.6667	Remote Similarity	NPD5086	Approved
0.6652	Remote Similarity	NPD7186	Phase 3
0.6651	Remote Similarity	NPD5196	Approved
0.6651	Remote Similarity	NPD5197	Approved
0.6651	Remote Similarity	NPD4562	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5194	Approved
0.6649	Remote Similarity	NPD5430	Discontinued
0.6636	Remote Similarity	NPD7301	Phase 3
0.6633	Remote Similarity	NPD5600	Discontinued
0.6633	Remote Similarity	NPD3792	Approved
0.6632	Remote Similarity	NPD5617	Suspended
0.663	Remote Similarity	NPD2670	Approved
0.663	Remote Similarity	NPD6636	Phase 3
0.662	Remote Similarity	NPD5901	Discontinued
0.6619	Remote Similarity	NPD6874	Approved
0.6618	Remote Similarity	NPD4590	Approved
0.6618	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD4591	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD5637	Discontinued
0.6616	Remote Similarity	NPD3423	Phase 2
0.6616	Remote Similarity	NPD3422	Phase 3
0.6615	Remote Similarity	NPD5823	Approved
0.6605	Remote Similarity	NPD2906	Approved
0.6605	Remote Similarity	NPD2907	Approved
0.6603	Remote Similarity	NPD3828	Approved
0.6601	Remote Similarity	NPD6557	Phase 2
0.66	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD1913	Phase 1
0.6598	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD2468	Approved
0.6597	Remote Similarity	NPD2469	Approved
0.659	Remote Similarity	NPD683	Approved
0.6588	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD2361	Approved
0.6582	Remote Similarity	NPD2680	Approved
0.6582	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD2681	Approved
0.658	Remote Similarity	NPD2506	Approved
0.658	Remote Similarity	NPD4311	Approved
0.6577	Remote Similarity	NPD3437	Discontinued
0.6573	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD5997	Discontinued
0.6555	Remote Similarity	NPD3964	Approved
0.6553	Remote Similarity	NPD7628	Phase 3
0.6553	Remote Similarity	NPD7630	Phase 3
0.6553	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.655	Remote Similarity	NPD6723	Discontinued
0.655	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD8149	Discontinued
0.6545	Remote Similarity	NPD6744	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4161	Discontinued
0.6541	Remote Similarity	NPD4430	Phase 2
0.6535	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD2359	Approved
0.6528	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.652	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD2791	Discontinued
0.6516	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD3290	Approved
0.6509	Remote Similarity	NPD3289	Phase 3
0.6503	Remote Similarity	NPD1110	Approved
0.6503	Remote Similarity	NPD1109	Approved
0.6489	Remote Similarity	NPD3912	Discontinued
0.6485	Remote Similarity	NPD2169	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD6833	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD3377	Discontinued
0.6481	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD4373	Phase 2
0.6477	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD4499	Approved
0.6468	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD8358	Approved
0.6456	Remote Similarity	NPD6891	Phase 2
0.6455	Remote Similarity	NPD4356	Discontinued
0.6452	Remote Similarity	NPD7302	Phase 3
0.6452	Remote Similarity	NPD7300	Phase 3
0.6452	Remote Similarity	NPD1625	Approved
0.645	Remote Similarity	NPD7324	Discontinued
0.6449	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD6161	Approved
0.6445	Remote Similarity	NPD6162	Approved
0.6444	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD2427	Approved
0.6437	Remote Similarity	NPD2688	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD2869	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2215	Approved
0.6432	Remote Similarity	NPD1165	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2216	Approved

Structure

NPC303214 OpenBabel07101719252D 27 31 0 0 1 0 0 0 0 0999 V2000 2.5370 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.9999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8435 -1.5128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9705 -1.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6284 -2.4341 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 -4.3922 -1.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -3.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -4.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 27 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 4 1 6 0 0 0 22 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333044
ChEMBL	CHEMBL2011505
ZINC

Physicochemical Properties

Molecular Weight:	366.19
ALogP:	0.3308
MLogP:	3.33
XLogP:	2.378
# Rotatable Bonds:	7
Polar Surface Area:	61.8
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	27

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