NPASS Natural Product

Natural Product: NPC469734

Natural Product ID:	NPC469734
Common Name:	Melodinine J
IUPAC Name:
Synonyms:	Melodinine J
Molecular Formula:	C40H46N4O3
Standard InCHIKey:	JLWUAVMKUSVYBM-DOOJHXRUSA-N
Standard InCHI:	InChI=1S/C40H46N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-7,9-11,14,20-21,31,35,37,41,45H,4-5,8,12-13,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1
Canonical SMILES:	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)O)[C@H]1C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3
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
NPO3298	Melodinus tenuicaudatus	Species	Apocynaceae	Eukaryota				PMID[20462230]

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
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3000	nM	24863844
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	8500	nM	12444675
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	14800	nM	22607668
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	10000	nM	22607668
NPT81	Cell Line	A549	Homo sapiens	IC50	=	9100	nM	22607668

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 NPC469734 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	353
0.1-0.2	1626
0.2-0.3	7441
0.3-0.4	7181
0.4-0.5	10590
0.5-0.6	2079
0.6-0.7	1327
0.7-0.8	285
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8688	High Similarity	NPC162748
0.8416	Intermediate Similarity	NPC183407
0.8326	Intermediate Similarity	NPC329982
0.8305	Intermediate Similarity	NPC475666
0.8263	Intermediate Similarity	NPC81939
0.8089	Intermediate Similarity	NPC330009
0.8009	Intermediate Similarity	NPC303214
0.7953	Intermediate Similarity	NPC195788
0.7953	Intermediate Similarity	NPC237901
0.7941	Intermediate Similarity	NPC477861
0.7857	Intermediate Similarity	NPC39679
0.7829	Intermediate Similarity	NPC260909
0.7828	Intermediate Similarity	NPC232600
0.7824	Intermediate Similarity	NPC203628
0.7797	Intermediate Similarity	NPC264176
0.7783	Intermediate Similarity	NPC473041
0.7773	Intermediate Similarity	NPC3207
0.7773	Intermediate Similarity	NPC148183
0.7773	Intermediate Similarity	NPC152768
0.7746	Intermediate Similarity	NPC17437
0.7745	Intermediate Similarity	NPC470126
0.7739	Intermediate Similarity	NPC305984
0.7735	Intermediate Similarity	NPC21638
0.7727	Intermediate Similarity	NPC478082
0.7727	Intermediate Similarity	NPC477067
0.7716	Intermediate Similarity	NPC472099
0.7706	Intermediate Similarity	NPC303658
0.7702	Intermediate Similarity	NPC2497
0.7696	Intermediate Similarity	NPC469928
0.7692	Intermediate Similarity	NPC306376
0.7675	Intermediate Similarity	NPC87413
0.766	Intermediate Similarity	NPC115588
0.7657	Intermediate Similarity	NPC473105
0.7637	Intermediate Similarity	NPC253580
0.7632	Intermediate Similarity	NPC475422
0.7631	Intermediate Similarity	NPC478080
0.7613	Intermediate Similarity	NPC477066
0.76	Intermediate Similarity	NPC478083
0.7598	Intermediate Similarity	NPC23294
0.7582	Intermediate Similarity	NPC478081
0.7564	Intermediate Similarity	NPC174760
0.7564	Intermediate Similarity	NPC150239
0.7563	Intermediate Similarity	NPC194740
0.7555	Intermediate Similarity	NPC303951
0.7544	Intermediate Similarity	NPC87755
0.7531	Intermediate Similarity	NPC151171
0.7529	Intermediate Similarity	NPC471303
0.7523	Intermediate Similarity	NPC245916
0.7521	Intermediate Similarity	NPC473187
0.7511	Intermediate Similarity	NPC469589
0.751	Intermediate Similarity	NPC473540
0.75	Intermediate Similarity	NPC4687
0.749	Intermediate Similarity	NPC33949
0.7489	Intermediate Similarity	NPC472098
0.7479	Intermediate Similarity	NPC247803
0.7478	Intermediate Similarity	NPC126066
0.7467	Intermediate Similarity	NPC86834
0.7467	Intermediate Similarity	NPC210828
0.7459	Intermediate Similarity	NPC470784
0.7459	Intermediate Similarity	NPC41679
0.7459	Intermediate Similarity	NPC131486
0.7458	Intermediate Similarity	NPC477532
0.7458	Intermediate Similarity	NPC60621
0.7457	Intermediate Similarity	NPC469592
0.7457	Intermediate Similarity	NPC471080
0.745	Intermediate Similarity	NPC244543
0.7448	Intermediate Similarity	NPC473185
0.7439	Intermediate Similarity	NPC469722
0.7436	Intermediate Similarity	NPC169402
0.7435	Intermediate Similarity	NPC476116
0.7426	Intermediate Similarity	NPC220851
0.7425	Intermediate Similarity	NPC116238
0.7421	Intermediate Similarity	NPC22476
0.7418	Intermediate Similarity	NPC184680
0.7417	Intermediate Similarity	NPC471762
0.7415	Intermediate Similarity	NPC477533
0.7411	Intermediate Similarity	NPC70956
0.7411	Intermediate Similarity	NPC243834
0.741	Intermediate Similarity	NPC189079
0.7406	Intermediate Similarity	NPC319232
0.7406	Intermediate Similarity	NPC24370
0.7404	Intermediate Similarity	NPC264285
0.7404	Intermediate Similarity	NPC96321
0.7402	Intermediate Similarity	NPC284685
0.7391	Intermediate Similarity	NPC475910
0.7388	Intermediate Similarity	NPC474183
0.7388	Intermediate Similarity	NPC470785
0.7376	Intermediate Similarity	NPC5630
0.7371	Intermediate Similarity	NPC133609
0.7352	Intermediate Similarity	NPC94943
0.7349	Intermediate Similarity	NPC178858
0.7348	Intermediate Similarity	NPC53344
0.7342	Intermediate Similarity	NPC128115
0.7336	Intermediate Similarity	NPC325976
0.7331	Intermediate Similarity	NPC469594
0.7325	Intermediate Similarity	NPC291535
0.7325	Intermediate Similarity	NPC475085
0.7325	Intermediate Similarity	NPC475112
0.7319	Intermediate Similarity	NPC74969
0.7316	Intermediate Similarity	NPC470931
0.7313	Intermediate Similarity	NPC249040
0.7311	Intermediate Similarity	NPC198503
0.7306	Intermediate Similarity	NPC190007
0.7303	Intermediate Similarity	NPC34580
0.7303	Intermediate Similarity	NPC261251
0.7303	Intermediate Similarity	NPC118559
0.7303	Intermediate Similarity	NPC304307
0.7303	Intermediate Similarity	NPC124920
0.7301	Intermediate Similarity	NPC52557
0.7298	Intermediate Similarity	NPC473312
0.7293	Intermediate Similarity	NPC476098
0.7284	Intermediate Similarity	NPC475253
0.728	Intermediate Similarity	NPC280272
0.7276	Intermediate Similarity	NPC15801
0.7273	Intermediate Similarity	NPC100547
0.7273	Intermediate Similarity	NPC249583
0.7273	Intermediate Similarity	NPC311906
0.7273	Intermediate Similarity	NPC66777
0.7265	Intermediate Similarity	NPC310211
0.7265	Intermediate Similarity	NPC308137
0.7261	Intermediate Similarity	NPC214142
0.7261	Intermediate Similarity	NPC87714
0.726	Intermediate Similarity	NPC212535
0.7259	Intermediate Similarity	NPC88923
0.7259	Intermediate Similarity	NPC100734
0.7259	Intermediate Similarity	NPC315634
0.7254	Intermediate Similarity	NPC474192
0.7254	Intermediate Similarity	NPC132329
0.7254	Intermediate Similarity	NPC475720
0.7251	Intermediate Similarity	NPC471891
0.725	Intermediate Similarity	NPC51388
0.7243	Intermediate Similarity	NPC95240
0.7243	Intermediate Similarity	NPC223409
0.7243	Intermediate Similarity	NPC322135
0.7243	Intermediate Similarity	NPC326363
0.7237	Intermediate Similarity	NPC313985
0.7237	Intermediate Similarity	NPC329747
0.7237	Intermediate Similarity	NPC195461
0.7237	Intermediate Similarity	NPC81654
0.7237	Intermediate Similarity	NPC49196
0.7237	Intermediate Similarity	NPC249150
0.7237	Intermediate Similarity	NPC79129
0.7236	Intermediate Similarity	NPC477549
0.7231	Intermediate Similarity	NPC469720
0.7231	Intermediate Similarity	NPC6215
0.7227	Intermediate Similarity	NPC213530
0.7227	Intermediate Similarity	NPC193267
0.7227	Intermediate Similarity	NPC473179
0.7224	Intermediate Similarity	NPC284888
0.7224	Intermediate Similarity	NPC220852
0.7224	Intermediate Similarity	NPC323752
0.7222	Intermediate Similarity	NPC91868
0.7222	Intermediate Similarity	NPC63971
0.7218	Intermediate Similarity	NPC469450
0.7218	Intermediate Similarity	NPC45048
0.7217	Intermediate Similarity	NPC134848
0.7217	Intermediate Similarity	NPC53144
0.7215	Intermediate Similarity	NPC304926
0.7215	Intermediate Similarity	NPC476041
0.7213	Intermediate Similarity	NPC477531
0.7213	Intermediate Similarity	NPC14288
0.7208	Intermediate Similarity	NPC16352
0.7206	Intermediate Similarity	NPC6786
0.7206	Intermediate Similarity	NPC473183
0.7206	Intermediate Similarity	NPC28945
0.7206	Intermediate Similarity	NPC285343
0.7203	Intermediate Similarity	NPC237740
0.7203	Intermediate Similarity	NPC118228
0.7202	Intermediate Similarity	NPC252251
0.7195	Intermediate Similarity	NPC473184
0.7191	Intermediate Similarity	NPC119722
0.7189	Intermediate Similarity	NPC81175
0.7184	Intermediate Similarity	NPC321592
0.7184	Intermediate Similarity	NPC54803
0.718	Intermediate Similarity	NPC279589
0.7177	Intermediate Similarity	NPC101350
0.7175	Intermediate Similarity	NPC63199
0.7175	Intermediate Similarity	NPC111602
0.7175	Intermediate Similarity	NPC102338
0.7175	Intermediate Similarity	NPC196251
0.7174	Intermediate Similarity	NPC295898
0.7172	Intermediate Similarity	NPC209174
0.7162	Intermediate Similarity	NPC312870
0.7162	Intermediate Similarity	NPC199851
0.7162	Intermediate Similarity	NPC294909
0.7162	Intermediate Similarity	NPC254240
0.7162	Intermediate Similarity	NPC128265
0.716	Intermediate Similarity	NPC469451
0.716	Intermediate Similarity	NPC469452
0.7155	Intermediate Similarity	NPC476106
0.7154	Intermediate Similarity	NPC323198
0.7149	Intermediate Similarity	NPC475816
0.7149	Intermediate Similarity	NPC50503
0.7149	Intermediate Similarity	NPC72211
0.7149	Intermediate Similarity	NPC179287
0.7149	Intermediate Similarity	NPC9894
0.7143	Intermediate Similarity	NPC469727
0.7143	Intermediate Similarity	NPC474701
0.7143	Intermediate Similarity	NPC200836
0.7137	Intermediate Similarity	NPC61038

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469734 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	621
0.2-0.3	916
0.3-0.4	1422
0.4-0.5	2782
0.5-0.6	2315
0.6-0.7	806
0.7-0.8	68
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8072	Intermediate Similarity	NPD8364	Approved
0.8072	Intermediate Similarity	NPD8363	Approved
0.8008	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD8466	Approved
0.7953	Intermediate Similarity	NPD8467	Approved
0.7953	Intermediate Similarity	NPD8465	Approved
0.7829	Intermediate Similarity	NPD8459	Approved
0.7829	Intermediate Similarity	NPD8460	Approved
0.7829	Intermediate Similarity	NPD8426	Approved
0.7829	Intermediate Similarity	NPD8425	Approved
0.7812	Intermediate Similarity	NPD8429	Approved
0.7812	Intermediate Similarity	NPD8427	Approved
0.7812	Intermediate Similarity	NPD8428	Approved
0.7746	Intermediate Similarity	NPD8358	Approved
0.7621	Intermediate Similarity	NPD2916	Discontinued
0.7509	Intermediate Similarity	NPD8489	Phase 1
0.7402	Intermediate Similarity	NPD7955	Approved
0.7402	Intermediate Similarity	NPD7956	Approved
0.7358	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD8016	Phase 3
0.728	Intermediate Similarity	NPD5488	Discontinued
0.7261	Intermediate Similarity	NPD5901	Discontinued
0.7259	Intermediate Similarity	NPD7803	Approved
0.7254	Intermediate Similarity	NPD4885	Approved
0.7254	Intermediate Similarity	NPD7796	Approved
0.7254	Intermediate Similarity	NPD7797	Approved
0.7241	Intermediate Similarity	NPD7665	Phase 2
0.7241	Intermediate Similarity	NPD7666	Phase 3
0.7237	Intermediate Similarity	NPD4600	Approved
0.7237	Intermediate Similarity	NPD4601	Approved
0.7227	Intermediate Similarity	NPD8091	Phase 3
0.7225	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD7181	Phase 3
0.7218	Intermediate Similarity	NPD7025	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD3986	Discontinued
0.7189	Intermediate Similarity	NPD6790	Phase 1
0.7185	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD4500	Approved
0.7162	Intermediate Similarity	NPD4501	Approved
0.716	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD4373	Phase 2
0.7149	Intermediate Similarity	NPD7586	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD7221	Approved
0.7137	Intermediate Similarity	NPD6995	Phase 1
0.7137	Intermediate Similarity	NPD7219	Approved
0.7131	Intermediate Similarity	NPD4897	Phase 2
0.7131	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD7708	Approved
0.7102	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD4952	Phase 3
0.7095	Intermediate Similarity	NPD5506	Approved
0.7095	Intermediate Similarity	NPD5507	Approved
0.7093	Intermediate Similarity	NPD4602	Approved
0.708	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7688	Phase 1
0.7072	Intermediate Similarity	NPD7925	Phase 2
0.7072	Intermediate Similarity	NPD7924	Phase 2
0.7067	Intermediate Similarity	NPD4499	Approved
0.7054	Intermediate Similarity	NPD4948	Discontinued
0.7021	Intermediate Similarity	NPD5658	Approved
0.7021	Intermediate Similarity	NPD6376	Discontinued
0.702	Intermediate Similarity	NPD3259	Approved
0.7018	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7470	Discontinued
0.7004	Intermediate Similarity	NPD5937	Approved
0.7	Intermediate Similarity	NPD7889	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD5482	Discontinued
0.6983	Remote Similarity	NPD4511	Phase 1
0.698	Remote Similarity	NPD7603	Discontinued
0.6979	Remote Similarity	NPD7222	Phase 2
0.6977	Remote Similarity	NPD8463	Approved
0.6975	Remote Similarity	NPD7069	Discontinued
0.6971	Remote Similarity	NPD5632	Approved
0.6964	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7948	Phase 1
0.6951	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7994	Phase 2
0.6948	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD5530	Phase 1
0.6911	Remote Similarity	NPD7426	Phase 1
0.6911	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD6531	Approved
0.6908	Remote Similarity	NPD6530	Approved
0.6901	Remote Similarity	NPD7878	Phase 2
0.6897	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8395	Approved
0.6897	Remote Similarity	NPD6999	Discontinued
0.6897	Remote Similarity	NPD8396	Approved
0.6894	Remote Similarity	NPD8283	Approved
0.6894	Remote Similarity	NPD8282	Approved
0.6894	Remote Similarity	NPD56	Approved
0.6888	Remote Similarity	NPD7112	Discontinued
0.6885	Remote Similarity	NPD7726	Phase 1
0.688	Remote Similarity	NPD7950	Approved
0.688	Remote Similarity	NPD7952	Approved
0.688	Remote Similarity	NPD7791	Approved
0.688	Remote Similarity	NPD7951	Approved
0.688	Remote Similarity	NPD7953	Approved
0.688	Remote Similarity	NPD7790	Approved
0.688	Remote Similarity	NPD7789	Approved
0.6872	Remote Similarity	NPD7194	Discontinued
0.6867	Remote Similarity	NPD484	Approved
0.6864	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD4946	Phase 2
0.686	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.685	Remote Similarity	NPD7417	Discontinued
0.6836	Remote Similarity	NPD7921	Approved
0.6835	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD7395	Discontinued
0.6827	Remote Similarity	NPD7824	Approved
0.6824	Remote Similarity	NPD6716	Phase 1
0.6824	Remote Similarity	NPD6248	Phase 2
0.6824	Remote Similarity	NPD6249	Phase 2
0.6824	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.682	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3393	Approved
0.6818	Remote Similarity	NPD3389	Approved
0.6818	Remote Similarity	NPD3394	Approved
0.6815	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD8430	Approved
0.6813	Remote Similarity	NPD7558	Phase 2
0.6809	Remote Similarity	NPD8359	Phase 2
0.6807	Remote Similarity	NPD2509	Approved
0.6807	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD2510	Approved
0.6802	Remote Similarity	NPD6976	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6962	Phase 2
0.6797	Remote Similarity	NPD4418	Discontinued
0.6795	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD7001	Phase 3
0.6793	Remote Similarity	NPD3003	Approved
0.6793	Remote Similarity	NPD3932	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD5416	Discontinued
0.6787	Remote Similarity	NPD7781	Approved
0.6787	Remote Similarity	NPD7780	Approved
0.6781	Remote Similarity	NPD7946	Pre-registration
0.6777	Remote Similarity	NPD5293	Phase 2
0.6776	Remote Similarity	NPD6242	Discontinued
0.6774	Remote Similarity	NPD8289	Discontinued
0.6772	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.677	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD5512	Phase 3
0.6765	Remote Similarity	NPD7453	Approved
0.6765	Remote Similarity	NPD7452	Approved
0.6763	Remote Similarity	NPD3330	Phase 1
0.6763	Remote Similarity	NPD8096	Phase 3
0.6763	Remote Similarity	NPD8097	Phase 3
0.676	Remote Similarity	NPD6969	Phase 2
0.676	Remote Similarity	NPD6968	Phase 2
0.6758	Remote Similarity	NPD6517	Phase 3
0.6753	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD6987	Phase 1
0.6751	Remote Similarity	NPD5426	Phase 3
0.6751	Remote Similarity	NPD3947	Discontinued
0.6751	Remote Similarity	NPD8098	Approved
0.6751	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD4845	Discontinued
0.6747	Remote Similarity	NPD7730	Approved
0.6747	Remote Similarity	NPD6978	Phase 2
0.6747	Remote Similarity	NPD6977	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7731	Approved
0.6742	Remote Similarity	NPD8284	Discontinued
0.6739	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD5003	Discontinued
0.6737	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD3243	Approved
0.6731	Remote Similarity	NPD8101	Phase 3
0.673	Remote Similarity	NPD8255	Phase 2
0.6725	Remote Similarity	NPD4334	Discontinued
0.6723	Remote Similarity	NPD8403	Phase 1
0.6722	Remote Similarity	NPD6220	Phase 3
0.6721	Remote Similarity	NPD8356	Approved
0.672	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD7778	Approved
0.6709	Remote Similarity	NPD53	Approved
0.6709	Remote Similarity	NPD7777	Approved
0.6708	Remote Similarity	NPD5834	Phase 3
0.6708	Remote Similarity	NPD4520	Approved
0.6708	Remote Similarity	NPD5835	Phase 3
0.6704	Remote Similarity	NPD6456	Discontinued
0.6695	Remote Similarity	NPD3930	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD5429	Discontinued
0.6693	Remote Similarity	NPD5479	Discontinued
0.6693	Remote Similarity	NPD7853	Phase 2
0.6692	Remote Similarity	NPD8102	Discontinued
0.6681	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD3814	Phase 1
0.6681	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD3800	Clinical (unspecified phase)
0.668	Remote Similarity	NPD8160	Phase 2
0.6679	Remote Similarity	NPD6724	Clinical (unspecified phase)

Structure

NPC469734 OpenBabel07101718282D 47 56 0 0 1 0 0 0 0 0999 V2000 -3.6814 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -4.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 -3.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -3.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3430 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3795 -0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 -3.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -1.4061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3347 -2.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -0.4321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5381 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1086 0.0808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1494 -2.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -0.2869 0.0000 N 0 0 3 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 -4.0787 -1.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -3.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -4.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -3.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 47 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 24 2 0 0 0 0 11 30 2 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 32 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 31 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 26 32 2 0 0 0 0 27 34 2 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 44 1 0 0 0 0 31 26 1 6 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 33 35 1 0 0 0 0 33 44 1 0 0 0 0 34 40 1 0 0 0 0 34 41 1 0 0 0 0 35 38 1 1 0 0 0 35 42 1 0 0 0 0 36 46 2 0 0 0 0 36 47 1 0 0 0 0 37 39 1 1 0 0 0 37 40 1 0 0 0 0 37 43 1 0 0 0 0 38 4 1 6 0 0 0 39 5 1 6 0 0 0 40 15 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46906968
ChEMBL	CHEMBL1164410
ZINC

Physicochemical Properties

Molecular Weight:	630.36
ALogP:	-0.3329
MLogP:	5.09
XLogP:	6.122
# Rotatable Bonds:	9
Polar Surface Area:	69.97
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	10
# Heavy Atoms:	47

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