NPASS Natural Product

Natural Product: NPC473969

Natural Product ID:	NPC473969
Common Name:	Psammocinin A2
IUPAC Name:	(5Z)-5-[(E,2R)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
Synonyms:	Psammocinin A2
Molecular Formula:	C25H34O4
Standard InCHIKey:	WCORUTPTIYDINC-YQORQXJOSA-N
Standard InCHI:	InChI=1S/C25H34O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8,13-17,19-20H,5-7,9-12H2,1-4H3/b18-8+,23-15-/t19-,20?/m1/s1
Canonical SMILES:	C/C(=CCCc1cocc1)/CCCC(C(=O)CC[C@H](/C=C/1OC(=O)C(=C1)C)C)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
NPO33102	psammocinia sp.	Species	Irciniidae	Eukaryota				PMID[15270579]

Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	11.7	ug/ml	22901391
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	12.3	ug/ml	16180824
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	4.8	ug/ml	16180824
NPT81	Cell Line	A549	Homo sapiens	ED50	=	7.5	ug/ml	DrugMatrix in vivo data: Pathology
NPT574	Cell Line	XF498	Homo sapiens	ED50	=	10.5	ug/ml	18077363

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 NPC473969 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	178
0.1-0.2	995
0.2-0.3	2480
0.3-0.4	6219
0.4-0.5	8226
0.5-0.6	8179
0.6-0.7	4039
0.7-0.8	457
0.8-0.85	73
0.85-0.9	23
0.9-0.95	19
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.982	High Similarity	NPC131801
0.9322	High Similarity	NPC75557
0.9322	High Similarity	NPC71274
0.9244	High Similarity	NPC329922
0.9244	High Similarity	NPC474260
0.9244	High Similarity	NPC81912
0.9244	High Similarity	NPC329694
0.9231	High Similarity	NPC289911
0.9231	High Similarity	NPC283284
0.9153	High Similarity	NPC475818
0.9153	High Similarity	NPC476351
0.9145	High Similarity	NPC474136
0.913	High Similarity	NPC144745
0.913	High Similarity	NPC208906
0.9107	High Similarity	NPC105249
0.9091	High Similarity	NPC474279
0.9091	High Similarity	NPC474438
0.9009	High Similarity	NPC473356
0.9009	High Similarity	NPC471521
0.9008	High Similarity	NPC476016
0.8983	High Similarity	NPC1848
0.8957	High Similarity	NPC28054
0.8898	High Similarity	NPC474817
0.8852	High Similarity	NPC474830
0.8843	High Similarity	NPC474829
0.8814	High Similarity	NPC4898
0.876	High Similarity	NPC188377
0.876	High Similarity	NPC65735
0.8699	High Similarity	NPC137570
0.8696	High Similarity	NPC1811
0.8696	High Similarity	NPC26157
0.8644	High Similarity	NPC312525
0.8644	High Similarity	NPC217180
0.8607	High Similarity	NPC243269
0.8605	High Similarity	NPC215109
0.8605	High Similarity	NPC170604
0.8571	High Similarity	NPC187547
0.8571	High Similarity	NPC21831
0.8571	High Similarity	NPC243704
0.8559	High Similarity	NPC45536
0.8537	High Similarity	NPC179354
0.8525	High Similarity	NPC16922
0.8504	High Similarity	NPC471817
0.8487	Intermediate Similarity	NPC227660
0.8475	Intermediate Similarity	NPC205523
0.8455	Intermediate Similarity	NPC118853
0.8443	Intermediate Similarity	NPC317217
0.8438	Intermediate Similarity	NPC470740
0.8425	Intermediate Similarity	NPC136340
0.8425	Intermediate Similarity	NPC17681
0.8403	Intermediate Similarity	NPC476031
0.8403	Intermediate Similarity	NPC476014
0.84	Intermediate Similarity	NPC471501
0.84	Intermediate Similarity	NPC473355
0.84	Intermediate Similarity	NPC471554
0.84	Intermediate Similarity	NPC471573
0.8387	Intermediate Similarity	NPC471559
0.8372	Intermediate Similarity	NPC288209
0.8359	Intermediate Similarity	NPC97740
0.8359	Intermediate Similarity	NPC45358
0.832	Intermediate Similarity	NPC46536
0.832	Intermediate Similarity	NPC74612
0.832	Intermediate Similarity	NPC138139
0.8319	Intermediate Similarity	NPC150895
0.8308	Intermediate Similarity	NPC14650
0.8306	Intermediate Similarity	NPC477965
0.8306	Intermediate Similarity	NPC477038
0.8295	Intermediate Similarity	NPC474407
0.8295	Intermediate Similarity	NPC474425
0.8295	Intermediate Similarity	NPC474426
0.8293	Intermediate Similarity	NPC263870
0.8293	Intermediate Similarity	NPC477967
0.8281	Intermediate Similarity	NPC298190
0.8281	Intermediate Similarity	NPC89133
0.8281	Intermediate Similarity	NPC475092
0.8276	Intermediate Similarity	NPC177331
0.8254	Intermediate Similarity	NPC95567
0.8254	Intermediate Similarity	NPC83178
0.8254	Intermediate Similarity	NPC319140
0.8244	Intermediate Similarity	NPC146872
0.8203	Intermediate Similarity	NPC21460
0.8189	Intermediate Similarity	NPC207294
0.8189	Intermediate Similarity	NPC112706
0.8175	Intermediate Similarity	NPC216810
0.8168	Intermediate Similarity	NPC159786
0.8168	Intermediate Similarity	NPC92941
0.8145	Intermediate Similarity	NPC471549
0.8145	Intermediate Similarity	NPC473379
0.8134	Intermediate Similarity	NPC56197
0.8125	Intermediate Similarity	NPC208389
0.812	Intermediate Similarity	NPC236532
0.8115	Intermediate Similarity	NPC254958
0.8115	Intermediate Similarity	NPC291619
0.8115	Intermediate Similarity	NPC293424
0.8106	Intermediate Similarity	NPC303217
0.8095	Intermediate Similarity	NPC473885
0.8095	Intermediate Similarity	NPC471074
0.8083	Intermediate Similarity	NPC292036
0.8077	Intermediate Similarity	NPC473982
0.8067	Intermediate Similarity	NPC22678
0.8065	Intermediate Similarity	NPC79557
0.8047	Intermediate Similarity	NPC327527
0.8047	Intermediate Similarity	NPC476917
0.8047	Intermediate Similarity	NPC477966
0.8047	Intermediate Similarity	NPC477039
0.8047	Intermediate Similarity	NPC477040
0.8047	Intermediate Similarity	NPC477123
0.8045	Intermediate Similarity	NPC307401
0.8045	Intermediate Similarity	NPC42400
0.8045	Intermediate Similarity	NPC470742
0.8029	Intermediate Similarity	NPC307346
0.8029	Intermediate Similarity	NPC267004
0.8029	Intermediate Similarity	NPC261733
0.8029	Intermediate Similarity	NPC218712
0.8017	Intermediate Similarity	NPC42471
0.8	Intermediate Similarity	NPC36255
0.7985	Intermediate Similarity	NPC220094
0.7985	Intermediate Similarity	NPC476943
0.7971	Intermediate Similarity	NPC34056
0.7969	Intermediate Similarity	NPC141059
0.7967	Intermediate Similarity	NPC87466
0.7956	Intermediate Similarity	NPC80635
0.7953	Intermediate Similarity	NPC230979
0.7949	Intermediate Similarity	NPC140688
0.7939	Intermediate Similarity	NPC196979
0.7939	Intermediate Similarity	NPC15083
0.7939	Intermediate Similarity	NPC470976
0.7939	Intermediate Similarity	NPC470977
0.7926	Intermediate Similarity	NPC202260
0.7926	Intermediate Similarity	NPC107571
0.7926	Intermediate Similarity	NPC90953
0.7926	Intermediate Similarity	NPC474615
0.7923	Intermediate Similarity	NPC476925
0.792	Intermediate Similarity	NPC97566
0.791	Intermediate Similarity	NPC473268
0.791	Intermediate Similarity	NPC310830
0.7903	Intermediate Similarity	NPC67345
0.7903	Intermediate Similarity	NPC244862
0.7903	Intermediate Similarity	NPC137710
0.7899	Intermediate Similarity	NPC238843
0.7899	Intermediate Similarity	NPC199044
0.7891	Intermediate Similarity	NPC83301
0.7891	Intermediate Similarity	NPC23086
0.7879	Intermediate Similarity	NPC293253
0.7879	Intermediate Similarity	NPC471006
0.7874	Intermediate Similarity	NPC83115
0.7863	Intermediate Similarity	NPC282230
0.7863	Intermediate Similarity	NPC183348
0.7846	Intermediate Similarity	NPC198904
0.7846	Intermediate Similarity	NPC59502
0.7842	Intermediate Similarity	NPC56731
0.7842	Intermediate Similarity	NPC195920
0.7826	Intermediate Similarity	NPC22248
0.7826	Intermediate Similarity	NPC267632
0.7826	Intermediate Similarity	NPC223415
0.7823	Intermediate Similarity	NPC206007
0.782	Intermediate Similarity	NPC106247
0.7805	Intermediate Similarity	NPC59035
0.7805	Intermediate Similarity	NPC79202
0.7805	Intermediate Similarity	NPC474987
0.7805	Intermediate Similarity	NPC76844
0.7786	Intermediate Similarity	NPC471292
0.7786	Intermediate Similarity	NPC170546
0.7786	Intermediate Similarity	NPC66246
0.7778	Intermediate Similarity	NPC186626
0.7778	Intermediate Similarity	NPC286130
0.777	Intermediate Similarity	NPC142113
0.7769	Intermediate Similarity	NPC26532
0.7754	Intermediate Similarity	NPC121158
0.7746	Intermediate Similarity	NPC329180
0.7739	Intermediate Similarity	NPC156768
0.7737	Intermediate Similarity	NPC148374
0.7737	Intermediate Similarity	NPC282973
0.7734	Intermediate Similarity	NPC130275
0.773	Intermediate Similarity	NPC216755
0.773	Intermediate Similarity	NPC71821
0.773	Intermediate Similarity	NPC471174
0.7727	Intermediate Similarity	NPC477645
0.7727	Intermediate Similarity	NPC61788
0.7724	Intermediate Similarity	NPC11821
0.771	Intermediate Similarity	NPC223063
0.771	Intermediate Similarity	NPC120836
0.7698	Intermediate Similarity	NPC110305
0.7698	Intermediate Similarity	NPC254198
0.7698	Intermediate Similarity	NPC470741
0.7692	Intermediate Similarity	NPC246392
0.7692	Intermediate Similarity	NPC290955
0.7681	Intermediate Similarity	NPC20500
0.7676	Intermediate Similarity	NPC93666
0.7669	Intermediate Similarity	NPC473344
0.7669	Intermediate Similarity	NPC471544
0.7669	Intermediate Similarity	NPC471545
0.7661	Intermediate Similarity	NPC470860
0.766	Intermediate Similarity	NPC475864
0.766	Intermediate Similarity	NPC276676
0.766	Intermediate Similarity	NPC104924
0.7647	Intermediate Similarity	NPC278832
0.7647	Intermediate Similarity	NPC64157
0.7643	Intermediate Similarity	NPC251865
0.7642	Intermediate Similarity	NPC252004

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473969 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	175
0.1-0.2	908
0.2-0.3	1726
0.3-0.4	2766
0.4-0.5	2200
0.5-0.6	1108
0.6-0.7	262
0.7-0.8	16
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
0.7664	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6832	Phase 2
0.7419	Intermediate Similarity	NPD1241	Discontinued
0.7273	Intermediate Similarity	NPD3134	Approved
0.7177	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD1019	Discontinued
0.7143	Intermediate Similarity	NPD2799	Discontinued
0.7121	Intermediate Similarity	NPD9717	Approved
0.709	Intermediate Similarity	NPD3266	Approved
0.709	Intermediate Similarity	NPD3267	Approved
0.7075	Intermediate Similarity	NPD920	Approved
0.7073	Intermediate Similarity	NPD1358	Approved
0.7063	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD1876	Approved
0.6992	Remote Similarity	NPD3972	Approved
0.6978	Remote Similarity	NPD4307	Phase 2
0.6966	Remote Similarity	NPD3887	Approved
0.6963	Remote Similarity	NPD2797	Approved
0.6963	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2313	Discontinued
0.6957	Remote Similarity	NPD3268	Approved
0.6939	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD6355	Discontinued
0.6912	Remote Similarity	NPD2798	Approved
0.6912	Remote Similarity	NPD5647	Approved
0.6908	Remote Similarity	NPD5761	Phase 2
0.6908	Remote Similarity	NPD5760	Phase 2
0.6897	Remote Similarity	NPD4628	Phase 3
0.6894	Remote Similarity	NPD17	Approved
0.688	Remote Similarity	NPD2182	Approved
0.6857	Remote Similarity	NPD3140	Approved
0.6857	Remote Similarity	NPD3142	Approved
0.6838	Remote Similarity	NPD1203	Approved
0.6828	Remote Similarity	NPD1243	Approved
0.6818	Remote Similarity	NPD5585	Approved
0.6809	Remote Similarity	NPD1933	Approved
0.6806	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD1471	Phase 3
0.6806	Remote Similarity	NPD2344	Approved
0.6806	Remote Similarity	NPD2353	Approved
0.6797	Remote Similarity	NPD5535	Approved
0.6786	Remote Similarity	NPD8032	Phase 2
0.6783	Remote Similarity	NPD3748	Approved
0.6783	Remote Similarity	NPD4308	Phase 3
0.6779	Remote Similarity	NPD6273	Approved
0.6757	Remote Similarity	NPD6799	Approved
0.6753	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD9545	Approved
0.6742	Remote Similarity	NPD1894	Discontinued
0.6741	Remote Similarity	NPD1608	Approved
0.6736	Remote Similarity	NPD1551	Phase 2
0.6736	Remote Similarity	NPD2796	Approved
0.6731	Remote Similarity	NPD919	Approved
0.6716	Remote Similarity	NPD3496	Discontinued
0.6715	Remote Similarity	NPD6362	Approved
0.6714	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD6798	Discontinued
0.6693	Remote Similarity	NPD2067	Discontinued
0.6692	Remote Similarity	NPD690	Clinical (unspecified phase)
0.669	Remote Similarity	NPD4618	Approved
0.669	Remote Similarity	NPD4622	Approved
0.669	Remote Similarity	NPD6002	Phase 3
0.669	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.669	Remote Similarity	NPD6005	Phase 3
0.669	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.669	Remote Similarity	NPD6004	Phase 3
0.669	Remote Similarity	NPD2346	Discontinued
0.6689	Remote Similarity	NPD7440	Discontinued
0.6667	Remote Similarity	NPD9092	Discovery
0.664	Remote Similarity	NPD9697	Approved
0.6639	Remote Similarity	NPD1238	Approved
0.6624	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3873	Phase 3
0.6623	Remote Similarity	NPD3869	Phase 3
0.6622	Remote Similarity	NPD2354	Approved
0.6622	Remote Similarity	NPD2309	Approved
0.6621	Remote Similarity	NPD2935	Discontinued
0.662	Remote Similarity	NPD2979	Phase 3
0.6604	Remote Similarity	NPD6808	Phase 2
0.6601	Remote Similarity	NPD6599	Discontinued
0.6597	Remote Similarity	NPD5689	Approved
0.6597	Remote Similarity	NPD5688	Approved
0.6596	Remote Similarity	NPD411	Approved
0.6591	Remote Similarity	NPD9493	Approved
0.6585	Remote Similarity	NPD6764	Approved
0.6585	Remote Similarity	NPD6765	Approved
0.6581	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD7819	Suspended
0.6573	Remote Similarity	NPD447	Suspended
0.6569	Remote Similarity	NPD4359	Approved
0.6567	Remote Similarity	NPD5691	Approved
0.656	Remote Similarity	NPD164	Approved
0.6558	Remote Similarity	NPD7411	Suspended
0.6554	Remote Similarity	NPD3750	Approved
0.6549	Remote Similarity	NPD4062	Phase 3
0.6549	Remote Similarity	NPD6233	Phase 2
0.6544	Remote Similarity	NPD1281	Approved
0.6543	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7843	Approved
0.6536	Remote Similarity	NPD7458	Discontinued
0.6536	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6653	Approved
0.6519	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD1778	Approved
0.6516	Remote Similarity	NPD6279	Approved
0.6516	Remote Similarity	NPD6280	Approved
0.6513	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD5403	Approved
0.65	Remote Similarity	NPD9494	Approved
0.6496	Remote Similarity	NPD1481	Phase 2
0.649	Remote Similarity	NPD5401	Approved
0.6488	Remote Similarity	NPD8434	Phase 2
0.6484	Remote Similarity	NPD2684	Approved
0.6479	Remote Similarity	NPD3764	Approved
0.6471	Remote Similarity	NPD3847	Discontinued
0.6456	Remote Similarity	NPD7075	Discontinued
0.6454	Remote Similarity	NPD2614	Approved
0.6452	Remote Similarity	NPD5889	Approved
0.6452	Remote Similarity	NPD5890	Approved
0.6447	Remote Similarity	NPD2186	Approved
0.6447	Remote Similarity	NPD5049	Phase 3
0.6443	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD7003	Approved
0.6443	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD4110	Phase 3
0.6438	Remote Similarity	NPD7033	Discontinued
0.6429	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6784	Approved
0.6429	Remote Similarity	NPD6785	Approved
0.6423	Remote Similarity	NPD6287	Discontinued
0.6423	Remote Similarity	NPD1535	Discovery
0.6419	Remote Similarity	NPD1549	Phase 2
0.6418	Remote Similarity	NPD5536	Phase 2
0.641	Remote Similarity	NPD6801	Discontinued
0.6408	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6403	Remote Similarity	NPD1283	Approved
0.6395	Remote Similarity	NPD2438	Suspended
0.6395	Remote Similarity	NPD2531	Phase 2
0.6395	Remote Similarity	NPD4477	Approved
0.6395	Remote Similarity	NPD4476	Approved
0.6392	Remote Similarity	NPD7768	Phase 2
0.6391	Remote Similarity	NPD7157	Approved
0.6386	Remote Similarity	NPD6559	Discontinued
0.6383	Remote Similarity	NPD454	Approved
0.6382	Remote Similarity	NPD4662	Approved
0.6382	Remote Similarity	NPD4661	Approved
0.637	Remote Similarity	NPD7097	Phase 1
0.6364	Remote Similarity	NPD1296	Phase 2
0.6364	Remote Similarity	NPD957	Approved
0.6358	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD3749	Approved
0.6351	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6336	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD1247	Approved
0.6324	Remote Similarity	NPD1651	Approved
0.6323	Remote Similarity	NPD3226	Approved
0.6319	Remote Similarity	NPD4870	Approved
0.6309	Remote Similarity	NPD2897	Discontinued
0.6309	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD5958	Discontinued
0.6306	Remote Similarity	NPD7577	Discontinued
0.6299	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD7095	Approved
0.6294	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD3225	Approved
0.6284	Remote Similarity	NPD2240	Approved
0.6284	Remote Similarity	NPD2239	Approved
0.6282	Remote Similarity	NPD6585	Discontinued
0.6277	Remote Similarity	NPD4626	Approved
0.6276	Remote Similarity	NPD1240	Approved
0.6275	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD5494	Approved
0.6266	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD6386	Approved
0.6242	Remote Similarity	NPD6873	Phase 2
0.6242	Remote Similarity	NPD6385	Approved
0.6242	Remote Similarity	NPD958	Approved
0.6231	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD5402	Approved
0.6226	Remote Similarity	NPD3817	Phase 2
0.6226	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.622	Remote Similarity	NPD9261	Approved
0.622	Remote Similarity	NPD6647	Phase 2
0.6216	Remote Similarity	NPD1510	Phase 2
0.6203	Remote Similarity	NPD6844	Discontinued
0.6203	Remote Similarity	NPD7317	Phase 3
0.62	Remote Similarity	NPD4534	Discontinued
0.62	Remote Similarity	NPD970	Clinical (unspecified phase)
0.619	Remote Similarity	NPD1607	Approved

Structure

NPC473969 OpenBabel07101719252D 29 30 0 0 1 0 0 0 0 0999 V2000 6.9278 -0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -3.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3548 -2.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4763 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4708 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 -2.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.2733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0826 -3.0366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2684 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8775 -2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 28 1 0 0 0 0 19 2 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10250285
ChEMBL	CHEMBL456750
ZINC

Physicochemical Properties

Molecular Weight:	398.25
ALogP:	2.407
MLogP:	3.77
XLogP:	5.392
# Rotatable Bonds:	16
Polar Surface Area:	56.51
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	29

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