NPASS Natural Product

Natural Product: NPC475602

Natural Product ID:	NPC475602
Common Name:	n.a.
IUPAC Name:
Synonyms:	S-Panganensine
Molecular Formula:	C37H42N4O2
Standard InCHIKey:	JFQSZFYKIRDVHI-PGARUWHJSA-N
Standard InCHI:	InChI=1S/C37H42N4O2/c1-20-33-23-16-32-37(27-7-3-5-9-29(27)39-35(37)25(23)19-43-20)11-13-41(32)30(33)14-21-17-40-12-10-36-26-6-2-4-8-28(26)38-34(36)24(18-42)22(21)15-31(36)40/h2-9,14,17,20,22-25,31-35,38-39,42H,10-13,15-16,18-19H2,1H3/b30-14+/t20-,22-,23-,24+,25-,31-,32+,33+,34-,35+,36+,37-/m0/s1
Canonical SMILES:	OC[C@@H]1[C@H]2C[C@H]3[C@@]4([C@H]1Nc1c4cccc1)CCN3C=C2/C=C/1[C@@H]2[C@H](C)OC[C@H]3[C@@H]2C[C@H]2N1CC[C@]12[C@@H]3Nc2c1cccc2
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
NPO3610	Strychnos panganensis	Species	Loganiaceae	Eukaryota				PMID[12398531]

Biological Activity

Activity Type	# Activity
IC50	3
Others	2

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5270	nM	20655237
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9770	nM	15711537
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	12700	nM	23398362
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	20000	nM	9677265
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	17700	nM	11908979

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 NPC475602 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	334
0.1-0.2	1549
0.2-0.3	8510
0.3-0.4	15501
0.4-0.5	2350
0.5-0.6	1251
0.6-0.7	1131
0.7-0.8	258
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8564	High Similarity	NPC475422
0.8557	High Similarity	NPC87755
0.8402	Intermediate Similarity	NPC95783
0.8293	Intermediate Similarity	NPC126066
0.8093	Intermediate Similarity	NPC19679
0.7991	Intermediate Similarity	NPC471506
0.7979	Intermediate Similarity	NPC151939
0.7925	Intermediate Similarity	NPC251936
0.789	Intermediate Similarity	NPC476492
0.7847	Intermediate Similarity	NPC314957
0.784	Intermediate Similarity	NPC472027
0.7826	Intermediate Similarity	NPC476493
0.7806	Intermediate Similarity	NPC300688
0.7795	Intermediate Similarity	NPC68354
0.7784	Intermediate Similarity	NPC275305
0.7784	Intermediate Similarity	NPC37423
0.7778	Intermediate Similarity	NPC193761
0.776	Intermediate Similarity	NPC201700
0.7746	Intermediate Similarity	NPC473757
0.7725	Intermediate Similarity	NPC223791
0.7725	Intermediate Similarity	NPC107077
0.7714	Intermediate Similarity	NPC166492
0.7714	Intermediate Similarity	NPC473362
0.7707	Intermediate Similarity	NPC229332
0.7706	Intermediate Similarity	NPC155444
0.7704	Intermediate Similarity	NPC59269
0.7696	Intermediate Similarity	NPC471564
0.7692	Intermediate Similarity	NPC329688
0.7692	Intermediate Similarity	NPC475097
0.7692	Intermediate Similarity	NPC189812
0.7688	Intermediate Similarity	NPC472294
0.7685	Intermediate Similarity	NPC477714
0.7665	Intermediate Similarity	NPC215795
0.7665	Intermediate Similarity	NPC176199
0.765	Intermediate Similarity	NPC15102
0.7647	Intermediate Similarity	NPC474177
0.7638	Intermediate Similarity	NPC472108
0.7638	Intermediate Similarity	NPC139291
0.7629	Intermediate Similarity	NPC194411
0.7624	Intermediate Similarity	NPC65215
0.7624	Intermediate Similarity	NPC173028
0.7621	Intermediate Similarity	NPC232130
0.7617	Intermediate Similarity	NPC49954
0.7617	Intermediate Similarity	NPC474561
0.7613	Intermediate Similarity	NPC56109
0.7613	Intermediate Similarity	NPC191382
0.7604	Intermediate Similarity	NPC311276
0.7588	Intermediate Similarity	NPC81175
0.7585	Intermediate Similarity	NPC265576
0.7577	Intermediate Similarity	NPC63751
0.7574	Intermediate Similarity	NPC204565
0.7574	Intermediate Similarity	NPC317030
0.7558	Intermediate Similarity	NPC477715
0.7551	Intermediate Similarity	NPC314603
0.755	Intermediate Similarity	NPC472109
0.755	Intermediate Similarity	NPC472110
0.7546	Intermediate Similarity	NPC250835
0.7526	Intermediate Similarity	NPC54988
0.7526	Intermediate Similarity	NPC160105
0.7525	Intermediate Similarity	NPC474707
0.7524	Intermediate Similarity	NPC133366
0.75	Intermediate Similarity	NPC471891
0.75	Intermediate Similarity	NPC233936
0.7489	Intermediate Similarity	NPC475258
0.7487	Intermediate Similarity	NPC154293
0.7477	Intermediate Similarity	NPC162860
0.7476	Intermediate Similarity	NPC300183
0.7476	Intermediate Similarity	NPC475506
0.7462	Intermediate Similarity	NPC472123
0.7461	Intermediate Similarity	NPC282231
0.7444	Intermediate Similarity	NPC909
0.7444	Intermediate Similarity	NPC475338
0.7443	Intermediate Similarity	NPC473310
0.7441	Intermediate Similarity	NPC137589
0.7441	Intermediate Similarity	NPC155143
0.7423	Intermediate Similarity	NPC194640
0.7422	Intermediate Similarity	NPC470730
0.7422	Intermediate Similarity	NPC477175
0.7418	Intermediate Similarity	NPC475288
0.7416	Intermediate Similarity	NPC473640
0.7411	Intermediate Similarity	NPC6215
0.7411	Intermediate Similarity	NPC469720
0.7409	Intermediate Similarity	NPC279918
0.7406	Intermediate Similarity	NPC98715
0.7398	Intermediate Similarity	NPC317430
0.7396	Intermediate Similarity	NPC469762
0.7389	Intermediate Similarity	NPC475969
0.7389	Intermediate Similarity	NPC475859
0.7389	Intermediate Similarity	NPC188387
0.7389	Intermediate Similarity	NPC163421
0.7385	Intermediate Similarity	NPC478157
0.7383	Intermediate Similarity	NPC54420
0.7374	Intermediate Similarity	NPC34508
0.736	Intermediate Similarity	NPC280548
0.7358	Intermediate Similarity	NPC476874
0.7358	Intermediate Similarity	NPC474116
0.7358	Intermediate Similarity	NPC230869
0.7358	Intermediate Similarity	NPC162730
0.7357	Intermediate Similarity	NPC165743
0.7352	Intermediate Similarity	NPC183407
0.735	Intermediate Similarity	NPC326575
0.7349	Intermediate Similarity	NPC127677
0.7349	Intermediate Similarity	NPC258062
0.7344	Intermediate Similarity	NPC469785
0.7337	Intermediate Similarity	NPC472586
0.7333	Intermediate Similarity	NPC470126
0.7333	Intermediate Similarity	NPC171317
0.7333	Intermediate Similarity	NPC40779
0.733	Intermediate Similarity	NPC469501
0.733	Intermediate Similarity	NPC469470
0.7325	Intermediate Similarity	NPC70155
0.7321	Intermediate Similarity	NPC11445
0.7315	Intermediate Similarity	NPC271862
0.7315	Intermediate Similarity	NPC478158
0.7313	Intermediate Similarity	NPC141377
0.7302	Intermediate Similarity	NPC225821
0.7302	Intermediate Similarity	NPC46225
0.73	Intermediate Similarity	NPC24594
0.73	Intermediate Similarity	NPC472122
0.7299	Intermediate Similarity	NPC100321
0.7296	Intermediate Similarity	NPC470508
0.7294	Intermediate Similarity	NPC151976
0.7294	Intermediate Similarity	NPC87856
0.7292	Intermediate Similarity	NPC70922
0.7292	Intermediate Similarity	NPC211572
0.7292	Intermediate Similarity	NPC80597
0.7292	Intermediate Similarity	NPC75540
0.7292	Intermediate Similarity	NPC212376
0.7291	Intermediate Similarity	NPC472444
0.7291	Intermediate Similarity	NPC163055
0.7289	Intermediate Similarity	NPC472762
0.7282	Intermediate Similarity	NPC213629
0.7282	Intermediate Similarity	NPC46413
0.7282	Intermediate Similarity	NPC16667
0.7277	Intermediate Similarity	NPC472105
0.7277	Intermediate Similarity	NPC187827
0.7273	Intermediate Similarity	NPC204491
0.7273	Intermediate Similarity	NPC132211
0.7273	Intermediate Similarity	NPC203614
0.7273	Intermediate Similarity	NPC195239
0.7273	Intermediate Similarity	NPC157828
0.7269	Intermediate Similarity	NPC470729
0.7269	Intermediate Similarity	NPC477176
0.7268	Intermediate Similarity	NPC318065
0.7268	Intermediate Similarity	NPC56765
0.7268	Intermediate Similarity	NPC206819
0.7264	Intermediate Similarity	NPC252338
0.726	Intermediate Similarity	NPC267965
0.7254	Intermediate Similarity	NPC285469
0.724	Intermediate Similarity	NPC469763
0.724	Intermediate Similarity	NPC469760
0.724	Intermediate Similarity	NPC73952
0.724	Intermediate Similarity	NPC469786
0.724	Intermediate Similarity	NPC259644
0.724	Intermediate Similarity	NPC469765
0.724	Intermediate Similarity	NPC25008
0.7237	Intermediate Similarity	NPC474877
0.7237	Intermediate Similarity	NPC476451
0.7237	Intermediate Similarity	NPC477177
0.7235	Intermediate Similarity	NPC476116
0.7232	Intermediate Similarity	NPC162748
0.7228	Intermediate Similarity	NPC472443
0.7228	Intermediate Similarity	NPC213468
0.7228	Intermediate Similarity	NPC270009
0.7225	Intermediate Similarity	NPC253580
0.7222	Intermediate Similarity	NPC323927
0.7222	Intermediate Similarity	NPC477065
0.7217	Intermediate Similarity	NPC32200
0.7215	Intermediate Similarity	NPC75634
0.7207	Intermediate Similarity	NPC281049
0.7206	Intermediate Similarity	NPC469358
0.7202	Intermediate Similarity	NPC234999
0.72	Intermediate Similarity	NPC313791
0.72	Intermediate Similarity	NPC473880
0.7198	Intermediate Similarity	NPC478029
0.7188	Intermediate Similarity	NPC2395
0.7186	Intermediate Similarity	NPC478028
0.7183	Intermediate Similarity	NPC23420
0.7183	Intermediate Similarity	NPC303820
0.7183	Intermediate Similarity	NPC313985
0.7183	Intermediate Similarity	NPC195461
0.7183	Intermediate Similarity	NPC49196
0.7183	Intermediate Similarity	NPC81654
0.7183	Intermediate Similarity	NPC249150
0.7183	Intermediate Similarity	NPC205254
0.7183	Intermediate Similarity	NPC106771
0.7183	Intermediate Similarity	NPC470497
0.7183	Intermediate Similarity	NPC79129
0.7179	Intermediate Similarity	NPC67056
0.7178	Intermediate Similarity	NPC248454
0.7177	Intermediate Similarity	NPC47190
0.7174	Intermediate Similarity	NPC63279
0.7171	Intermediate Similarity	NPC165201
0.7168	Intermediate Similarity	NPC235885
0.7167	Intermediate Similarity	NPC477861
0.7163	Intermediate Similarity	NPC314333
0.7163	Intermediate Similarity	NPC329858
0.7162	Intermediate Similarity	NPC476041
0.7162	Intermediate Similarity	NPC304926
0.7157	Intermediate Similarity	NPC192270

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475602 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	526
0.2-0.3	969
0.3-0.4	2015
0.4-0.5	2874
0.5-0.6	1793
0.6-0.7	677
0.7-0.8	82
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
0.79	Intermediate Similarity	NPD7824	Approved
0.7846	Intermediate Similarity	NPD4079	Approved
0.7846	Intermediate Similarity	NPD4076	Approved
0.7828	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD7731	Approved
0.7808	Intermediate Similarity	NPD7730	Approved
0.7798	Intermediate Similarity	NPD7271	Approved
0.7795	Intermediate Similarity	NPD3505	Approved
0.7795	Intermediate Similarity	NPD3506	Approved
0.7713	Intermediate Similarity	NPD7951	Approved
0.7713	Intermediate Similarity	NPD7950	Approved
0.7713	Intermediate Similarity	NPD7952	Approved
0.7713	Intermediate Similarity	NPD7790	Approved
0.7713	Intermediate Similarity	NPD7791	Approved
0.7713	Intermediate Similarity	NPD7953	Approved
0.7713	Intermediate Similarity	NPD7789	Approved
0.7653	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD6595	Phase 3
0.7613	Intermediate Similarity	NPD7781	Approved
0.7613	Intermediate Similarity	NPD7780	Approved
0.7574	Intermediate Similarity	NPD8431	Approved
0.7441	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7437	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD5065	Approved
0.7418	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD7957	Phase 1
0.7398	Intermediate Similarity	NPD4638	Approved
0.7398	Intermediate Similarity	NPD4640	Approved
0.7398	Intermediate Similarity	NPD4639	Approved
0.7363	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD5426	Phase 3
0.7282	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD4181	Approved
0.7264	Intermediate Similarity	NPD2144	Approved
0.7246	Intermediate Similarity	NPD6281	Approved
0.7245	Intermediate Similarity	NPD3323	Discontinued
0.7241	Intermediate Similarity	NPD3038	Discontinued
0.7236	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD3961	Discontinued
0.7227	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD4601	Approved
0.7183	Intermediate Similarity	NPD4600	Approved
0.7169	Intermediate Similarity	NPD7470	Discontinued
0.7164	Intermediate Similarity	NPD4128	Approved
0.7163	Intermediate Similarity	NPD4499	Approved
0.7143	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8322	Phase 2
0.7129	Intermediate Similarity	NPD4075	Phase 2
0.7123	Intermediate Similarity	NPD7948	Phase 1
0.7122	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6977	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6978	Phase 2
0.7104	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD1326	Approved
0.71	Intermediate Similarity	NPD1325	Approved
0.7095	Intermediate Similarity	NPD3404	Approved
0.7094	Intermediate Similarity	NPD8122	Approved
0.7094	Intermediate Similarity	NPD8123	Approved
0.7093	Intermediate Similarity	NPD6976	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD8072	Approved
0.7077	Intermediate Similarity	NPD6026	Approved
0.7067	Intermediate Similarity	NPD8021	Approved
0.7067	Intermediate Similarity	NPD8020	Approved
0.7064	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD8386	Phase 2
0.7059	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD4779	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7716	Approved
0.7048	Intermediate Similarity	NPD7717	Approved
0.7045	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD6664	Approved
0.7027	Intermediate Similarity	NPD8094	Discontinued
0.7009	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD8093	Discontinued
0.6982	Remote Similarity	NPD3330	Phase 1
0.698	Remote Similarity	NPD3609	Approved
0.698	Remote Similarity	NPD3610	Approved
0.6972	Remote Similarity	NPD8272	Phase 2
0.6972	Remote Similarity	NPD5901	Discontinued
0.6967	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD5862	Discovery
0.6965	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD2172	Phase 1
0.6959	Remote Similarity	NPD8073	Approved
0.6957	Remote Similarity	NPD5596	Phase 2
0.6955	Remote Similarity	NPD2509	Approved
0.6955	Remote Similarity	NPD2510	Approved
0.6952	Remote Similarity	NPD7234	Approved
0.6952	Remote Similarity	NPD7233	Approved
0.6943	Remote Similarity	NPD4702	Approved
0.6943	Remote Similarity	NPD4703	Approved
0.6942	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD8063	Discontinued
0.6907	Remote Similarity	NPD3100	Discontinued
0.69	Remote Similarity	NPD6635	Approved
0.689	Remote Similarity	NPD7424	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD5100	Phase 3
0.6878	Remote Similarity	NPD7666	Phase 3
0.6878	Remote Similarity	NPD7665	Phase 2
0.6869	Remote Similarity	NPD7619	Phase 3
0.6869	Remote Similarity	NPD7944	Discontinued
0.6869	Remote Similarity	NPD7618	Phase 3
0.6864	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7001	Phase 3
0.6863	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4886	Phase 2
0.6833	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD482	Approved
0.6827	Remote Similarity	NPD8408	Discontinued
0.6823	Remote Similarity	NPD3717	Discontinued
0.6821	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.682	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.682	Remote Similarity	NPD6999	Discontinued
0.6816	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD8321	Discontinued
0.6814	Remote Similarity	NPD3389	Approved
0.6814	Remote Similarity	NPD3394	Approved
0.6814	Remote Similarity	NPD3393	Approved
0.6809	Remote Similarity	NPD7558	Phase 2
0.6808	Remote Similarity	NPD5913	Phase 3
0.6808	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD2092	Phase 2
0.6794	Remote Similarity	NPD2095	Phase 2
0.6794	Remote Similarity	NPD2094	Phase 2
0.6789	Remote Similarity	NPD6479	Discontinued
0.6787	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8364	Approved
0.6786	Remote Similarity	NPD8363	Approved
0.6783	Remote Similarity	NPD6995	Phase 1
0.6771	Remote Similarity	NPD1722	Approved
0.677	Remote Similarity	NPD7073	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD2096	Phase 2
0.6762	Remote Similarity	NPD2091	Phase 2
0.6759	Remote Similarity	NPD2960	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD4511	Phase 1
0.6754	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD6849	Phase 2
0.6753	Remote Similarity	NPD6850	Phase 2
0.6744	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD1038	Approved
0.6743	Remote Similarity	NPD8395	Approved
0.6743	Remote Similarity	NPD8396	Approved
0.6743	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD3013	Phase 3
0.6732	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD2837	Discontinued
0.6716	Remote Similarity	NPD2641	Approved
0.6716	Remote Similarity	NPD2640	Approved
0.6716	Remote Similarity	NPD5021	Discontinued
0.6716	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD2382	Approved
0.6715	Remote Similarity	NPD2381	Approved
0.6715	Remote Similarity	NPD2380	Approved
0.6714	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD4999	Phase 3
0.6713	Remote Similarity	NPD4998	Phase 3
0.6712	Remote Similarity	NPD4501	Approved
0.6712	Remote Similarity	NPD4500	Approved
0.6711	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD750	Phase 2
0.6698	Remote Similarity	NPD6217	Discontinued
0.6695	Remote Similarity	NPD8289	Discontinued
0.6695	Remote Similarity	NPD7711	Discontinued
0.6682	Remote Similarity	NPD4957	Phase 2
0.6682	Remote Similarity	NPD1392	Approved
0.6667	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD786	Approved
0.6667	Remote Similarity	NPD8114	Approved
0.6667	Remote Similarity	NPD2928	Phase 2
0.6667	Remote Similarity	NPD5612	Discontinued
0.6667	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD802	Phase 2
0.6667	Remote Similarity	NPD2639	Approved
0.6667	Remote Similarity	NPD2642	Approved
0.6667	Remote Similarity	NPD8115	Approved
0.6652	Remote Similarity	NPD3402	Phase 1
0.6652	Remote Similarity	NPD6455	Phase 3
0.6651	Remote Similarity	NPD3082	Discontinued
0.6639	Remote Similarity	NPD8358	Approved
0.6638	Remote Similarity	NPD7423	Phase 2
0.6637	Remote Similarity	NPD5067	Phase 2
0.6637	Remote Similarity	NPD5066	Phase 2
0.6636	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD8467	Approved
0.6628	Remote Similarity	NPD8466	Approved

Structure

NPC475602 OpenBabel07101718282D 43 53 0 0 1 0 0 0 0 0999 V2000 -4.0011 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4078 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4900 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3482 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5126 2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2268 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5951 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 0.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0468 0.0837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4308 1.4057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3243 -0.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3708 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4530 1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 0.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1973 1.5549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8962 0.5741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6020 1.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6996 0.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2268 0.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6431 1.0407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3598 2.1740 0.0000 N 0 0 0 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 -6.2940 1.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 2.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 4.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 1 0 0 0 0 14 30 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 1 1 1 0 0 0 20 33 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 6 0 0 0 22 24 1 0 0 0 0 23 16 1 6 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 18 1 6 0 0 0 24 34 1 0 0 0 0 25 19 1 1 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 27 29 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 41 1 0 0 0 0 31 36 1 1 0 0 0 31 40 1 0 0 0 0 32 37 1 1 0 0 0 32 41 1 0 0 0 0 33 30 1 1 0 0 0 34 36 1 1 0 0 0 34 38 1 0 0 0 0 35 37 1 6 0 0 0 35 39 1 0 0 0 0 36 10 1 6 0 0 0 37 11 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559875
ChEMBL	CHEMBL509046
ZINC

Physicochemical Properties

Molecular Weight:	574.33
ALogP:	-1.2648
MLogP:	4.87
XLogP:	2.995
# Rotatable Bonds:	4
Polar Surface Area:	60
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	11
# Heavy Atoms:	43

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