NPASS Natural Product

Natural Product: NPC178289

Natural Product ID:	NPC178289
Common Name:	n.a.
IUPAC Name:
Synonyms:	Rel-Yadanziolide V
Molecular Formula:	C19H26O8
Standard InCHIKey:	JEIWLRBHCNVSAV-RKMYCWCFSA-N
Standard InCHI:	InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
Canonical SMILES:	OC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3([C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@]2(C)[C@@H]1OC(=O)C=C1C)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
NPO15436	Brucea mollis	Species	Simaroubaceae	Eukaryota	Stems			PMID[22070654]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	13678412
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	14640526
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	19555124
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	24033101
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	24025124

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 NPC178289 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	162
0.1-0.2	872
0.2-0.3	2717
0.3-0.4	4556
0.4-0.5	9494
0.5-0.6	5553
0.6-0.7	4599
0.7-0.8	2605
0.8-0.85	301
0.85-0.9	25
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9633	High Similarity	NPC19028
0.9633	High Similarity	NPC9674
0.9545	High Similarity	NPC472004
0.9358	High Similarity	NPC106228
0.9358	High Similarity	NPC138372
0.8793	High Similarity	NPC27363
0.8673	High Similarity	NPC196931
0.8661	High Similarity	NPC194100
0.8644	High Similarity	NPC250556
0.8644	High Similarity	NPC469750
0.8621	High Similarity	NPC471999
0.8621	High Similarity	NPC472000
0.8571	High Similarity	NPC117702
0.8571	High Similarity	NPC329784
0.8571	High Similarity	NPC146456
0.8571	High Similarity	NPC469757
0.8571	High Similarity	NPC179412
0.8571	High Similarity	NPC471357
0.8571	High Similarity	NPC471356
0.8571	High Similarity	NPC240070
0.8559	High Similarity	NPC206595
0.8547	High Similarity	NPC222688
0.8534	High Similarity	NPC109973
0.8525	High Similarity	NPC88668
0.8512	High Similarity	NPC159338
0.8512	High Similarity	NPC16569
0.8512	High Similarity	NPC253456
0.8509	High Similarity	NPC49492
0.8509	High Similarity	NPC266728
0.85	High Similarity	NPC311534
0.8496	Intermediate Similarity	NPC250109
0.8496	Intermediate Similarity	NPC962
0.8475	Intermediate Similarity	NPC473979
0.8448	Intermediate Similarity	NPC476529
0.8448	Intermediate Similarity	NPC475041
0.8448	Intermediate Similarity	NPC469380
0.8448	Intermediate Similarity	NPC475775
0.8443	Intermediate Similarity	NPC42670
0.8443	Intermediate Similarity	NPC93416
0.8443	Intermediate Similarity	NPC471855
0.8443	Intermediate Similarity	NPC19124
0.843	Intermediate Similarity	NPC89514
0.843	Intermediate Similarity	NPC232785
0.843	Intermediate Similarity	NPC9499
0.843	Intermediate Similarity	NPC284406
0.843	Intermediate Similarity	NPC125077
0.843	Intermediate Similarity	NPC469754
0.843	Intermediate Similarity	NPC469751
0.843	Intermediate Similarity	NPC471360
0.843	Intermediate Similarity	NPC276838
0.843	Intermediate Similarity	NPC188234
0.843	Intermediate Similarity	NPC471359
0.843	Intermediate Similarity	NPC219085
0.843	Intermediate Similarity	NPC471358
0.843	Intermediate Similarity	NPC469752
0.843	Intermediate Similarity	NPC91
0.843	Intermediate Similarity	NPC86159
0.843	Intermediate Similarity	NPC197707
0.843	Intermediate Similarity	NPC469755
0.843	Intermediate Similarity	NPC469753
0.843	Intermediate Similarity	NPC17896
0.843	Intermediate Similarity	NPC471352
0.843	Intermediate Similarity	NPC329986
0.843	Intermediate Similarity	NPC6108
0.843	Intermediate Similarity	NPC10823
0.843	Intermediate Similarity	NPC471361
0.843	Intermediate Similarity	NPC231529
0.843	Intermediate Similarity	NPC251866
0.843	Intermediate Similarity	NPC180079
0.843	Intermediate Similarity	NPC140092
0.843	Intermediate Similarity	NPC70542
0.8426	Intermediate Similarity	NPC295791
0.8417	Intermediate Similarity	NPC470882
0.8393	Intermediate Similarity	NPC475563
0.8393	Intermediate Similarity	NPC475134
0.839	Intermediate Similarity	NPC269642
0.8378	Intermediate Similarity	NPC293850
0.8378	Intermediate Similarity	NPC88701
0.8376	Intermediate Similarity	NPC470312
0.8376	Intermediate Similarity	NPC107338
0.8376	Intermediate Similarity	NPC143755
0.8376	Intermediate Similarity	NPC109607
0.8374	Intermediate Similarity	NPC157817
0.8374	Intermediate Similarity	NPC477709
0.8374	Intermediate Similarity	NPC225385
0.8374	Intermediate Similarity	NPC476221
0.8374	Intermediate Similarity	NPC104585
0.8374	Intermediate Similarity	NPC298783
0.8362	Intermediate Similarity	NPC257457
0.8362	Intermediate Similarity	NPC311554
0.8349	Intermediate Similarity	NPC472821
0.8348	Intermediate Similarity	NPC469794
0.8348	Intermediate Similarity	NPC72772
0.8319	Intermediate Similarity	NPC475668
0.8319	Intermediate Similarity	NPC475480
0.8319	Intermediate Similarity	NPC473921
0.8306	Intermediate Similarity	NPC471234
0.8305	Intermediate Similarity	NPC472001
0.8291	Intermediate Similarity	NPC472667
0.8291	Intermediate Similarity	NPC5292
0.8279	Intermediate Similarity	NPC471407
0.8276	Intermediate Similarity	NPC473590
0.8276	Intermediate Similarity	NPC473968
0.8276	Intermediate Similarity	NPC152615
0.8273	Intermediate Similarity	NPC475585
0.8273	Intermediate Similarity	NPC473577
0.8273	Intermediate Similarity	NPC474550
0.8264	Intermediate Similarity	NPC476008
0.8264	Intermediate Similarity	NPC473265
0.8261	Intermediate Similarity	NPC326542
0.825	Intermediate Similarity	NPC473255
0.8246	Intermediate Similarity	NPC126691
0.8246	Intermediate Similarity	NPC302146
0.8246	Intermediate Similarity	NPC289312
0.8246	Intermediate Similarity	NPC470063
0.8246	Intermediate Similarity	NPC207251
0.8246	Intermediate Similarity	NPC280782
0.8246	Intermediate Similarity	NPC11252
0.824	Intermediate Similarity	NPC171619
0.8235	Intermediate Similarity	NPC312833
0.823	Intermediate Similarity	NPC5103
0.823	Intermediate Similarity	NPC179642
0.8226	Intermediate Similarity	NPC116075
0.8226	Intermediate Similarity	NPC247190
0.8226	Intermediate Similarity	NPC146857
0.8226	Intermediate Similarity	NPC32793
0.8226	Intermediate Similarity	NPC469749
0.8226	Intermediate Similarity	NPC142756
0.822	Intermediate Similarity	NPC79579
0.822	Intermediate Similarity	NPC474585
0.8211	Intermediate Similarity	NPC241935
0.8211	Intermediate Similarity	NPC279478
0.8205	Intermediate Similarity	NPC153440
0.8198	Intermediate Similarity	NPC186668
0.8198	Intermediate Similarity	NPC470980
0.8198	Intermediate Similarity	NPC475290
0.819	Intermediate Similarity	NPC193382
0.819	Intermediate Similarity	NPC190286
0.819	Intermediate Similarity	NPC5311
0.819	Intermediate Similarity	NPC99620
0.819	Intermediate Similarity	NPC199428
0.819	Intermediate Similarity	NPC310341
0.819	Intermediate Similarity	NPC471816
0.8182	Intermediate Similarity	NPC15095
0.8182	Intermediate Similarity	NPC474775
0.8182	Intermediate Similarity	NPC477745
0.8174	Intermediate Similarity	NPC49451
0.8174	Intermediate Similarity	NPC317210
0.8174	Intermediate Similarity	NPC51978
0.8167	Intermediate Similarity	NPC129992
0.8167	Intermediate Similarity	NPC67251
0.8167	Intermediate Similarity	NPC265557
0.8167	Intermediate Similarity	NPC18945
0.8167	Intermediate Similarity	NPC469382
0.8167	Intermediate Similarity	NPC105926
0.8167	Intermediate Similarity	NPC91693
0.8165	Intermediate Similarity	NPC471412
0.816	Intermediate Similarity	NPC329636
0.8158	Intermediate Similarity	NPC201992
0.8151	Intermediate Similarity	NPC470779
0.8151	Intermediate Similarity	NPC46570
0.8151	Intermediate Similarity	NPC310511
0.8145	Intermediate Similarity	NPC34963
0.8142	Intermediate Similarity	NPC257853
0.8142	Intermediate Similarity	NPC471934
0.8136	Intermediate Similarity	NPC270850
0.8136	Intermediate Similarity	NPC329905
0.8136	Intermediate Similarity	NPC305260
0.813	Intermediate Similarity	NPC35109
0.813	Intermediate Similarity	NPC470880
0.813	Intermediate Similarity	NPC472770
0.813	Intermediate Similarity	NPC104382
0.813	Intermediate Similarity	NPC175186
0.8125	Intermediate Similarity	NPC3316
0.8125	Intermediate Similarity	NPC187435
0.8125	Intermediate Similarity	NPC67321
0.8125	Intermediate Similarity	NPC144854
0.8125	Intermediate Similarity	NPC131665
0.8125	Intermediate Similarity	NPC255387
0.812	Intermediate Similarity	NPC474418
0.812	Intermediate Similarity	NPC203862
0.812	Intermediate Similarity	NPC87250
0.812	Intermediate Similarity	NPC243196
0.812	Intermediate Similarity	NPC471354
0.812	Intermediate Similarity	NPC471355
0.812	Intermediate Similarity	NPC284068
0.812	Intermediate Similarity	NPC142066
0.812	Intermediate Similarity	NPC196429
0.812	Intermediate Similarity	NPC471353
0.812	Intermediate Similarity	NPC34390
0.812	Intermediate Similarity	NPC471854
0.812	Intermediate Similarity	NPC244402
0.812	Intermediate Similarity	NPC50305
0.812	Intermediate Similarity	NPC309034
0.812	Intermediate Similarity	NPC157376
0.812	Intermediate Similarity	NPC471351
0.812	Intermediate Similarity	NPC99728
0.812	Intermediate Similarity	NPC158344
0.812	Intermediate Similarity	NPC77319
0.812	Intermediate Similarity	NPC470171

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC178289 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	1361
0.2-0.3	3576
0.3-0.4	2530
0.4-0.5	950
0.5-0.6	280
0.6-0.7	164
0.7-0.8	117
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8644	High Similarity	NPD7507	Approved
0.843	Intermediate Similarity	NPD7319	Approved
0.822	Intermediate Similarity	NPD6319	Approved
0.8174	Intermediate Similarity	NPD4632	Approved
0.8136	Intermediate Similarity	NPD7516	Approved
0.8087	Intermediate Similarity	NPD8297	Approved
0.8053	Intermediate Similarity	NPD7320	Approved
0.8051	Intermediate Similarity	NPD7328	Approved
0.8051	Intermediate Similarity	NPD7327	Approved
0.8036	Intermediate Similarity	NPD7128	Approved
0.8036	Intermediate Similarity	NPD5739	Approved
0.8036	Intermediate Similarity	NPD6675	Approved
0.8036	Intermediate Similarity	NPD6402	Approved
0.7982	Intermediate Similarity	NPD6372	Approved
0.7982	Intermediate Similarity	NPD7638	Approved
0.7982	Intermediate Similarity	NPD6373	Approved
0.7965	Intermediate Similarity	NPD5701	Approved
0.7965	Intermediate Similarity	NPD5697	Approved
0.7917	Intermediate Similarity	NPD8377	Approved
0.7917	Intermediate Similarity	NPD8294	Approved
0.7909	Intermediate Similarity	NPD7640	Approved
0.7909	Intermediate Similarity	NPD7639	Approved
0.7895	Intermediate Similarity	NPD6881	Approved
0.7895	Intermediate Similarity	NPD6899	Approved
0.7895	Intermediate Similarity	NPD6686	Approved
0.7851	Intermediate Similarity	NPD8033	Approved
0.7851	Intermediate Similarity	NPD8379	Approved
0.7851	Intermediate Similarity	NPD8296	Approved
0.7851	Intermediate Similarity	NPD8378	Approved
0.7851	Intermediate Similarity	NPD8335	Approved
0.7851	Intermediate Similarity	NPD8380	Approved
0.7845	Intermediate Similarity	NPD6649	Approved
0.7845	Intermediate Similarity	NPD6650	Approved
0.7826	Intermediate Similarity	NPD6012	Approved
0.7826	Intermediate Similarity	NPD6014	Approved
0.7826	Intermediate Similarity	NPD6013	Approved
0.7826	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD6009	Approved
0.7805	Intermediate Similarity	NPD7492	Approved
0.7778	Intermediate Similarity	NPD6882	Approved
0.7769	Intermediate Similarity	NPD6054	Approved
0.7769	Intermediate Similarity	NPD6059	Approved
0.7759	Intermediate Similarity	NPD7290	Approved
0.7759	Intermediate Similarity	NPD7102	Approved
0.7759	Intermediate Similarity	NPD6883	Approved
0.7742	Intermediate Similarity	NPD6616	Approved
0.7739	Intermediate Similarity	NPD6011	Approved
0.7727	Intermediate Similarity	NPD4755	Approved
0.7705	Intermediate Similarity	NPD6016	Approved
0.7705	Intermediate Similarity	NPD6015	Approved
0.7705	Intermediate Similarity	NPD5983	Phase 2
0.7692	Intermediate Similarity	NPD6869	Approved
0.7692	Intermediate Similarity	NPD6617	Approved
0.7692	Intermediate Similarity	NPD8130	Phase 1
0.7692	Intermediate Similarity	NPD6847	Approved
0.768	Intermediate Similarity	NPD8293	Discontinued
0.768	Intermediate Similarity	NPD7078	Approved
0.7642	Intermediate Similarity	NPD6370	Approved
0.7642	Intermediate Similarity	NPD5988	Approved
0.7627	Intermediate Similarity	NPD6053	Discontinued
0.7619	Intermediate Similarity	NPD7736	Approved
0.7611	Intermediate Similarity	NPD5211	Phase 2
0.7607	Intermediate Similarity	NPD4634	Approved
0.7607	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD5286	Approved
0.7589	Intermediate Similarity	NPD4700	Approved
0.7589	Intermediate Similarity	NPD4696	Approved
0.7589	Intermediate Similarity	NPD5285	Approved
0.7586	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD7604	Phase 2
0.7565	Intermediate Similarity	NPD6008	Approved
0.7542	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6412	Phase 2
0.7478	Intermediate Similarity	NPD5141	Approved
0.746	Intermediate Similarity	NPD6336	Discontinued
0.7456	Intermediate Similarity	NPD5224	Approved
0.7456	Intermediate Similarity	NPD5225	Approved
0.7456	Intermediate Similarity	NPD5226	Approved
0.7456	Intermediate Similarity	NPD4633	Approved
0.7438	Intermediate Similarity	NPD6274	Approved
0.7419	Intermediate Similarity	NPD7503	Approved
0.7414	Intermediate Similarity	NPD4767	Approved
0.7414	Intermediate Similarity	NPD4768	Approved
0.7411	Intermediate Similarity	NPD6083	Phase 2
0.7411	Intermediate Similarity	NPD6084	Phase 2
0.7391	Intermediate Similarity	NPD5175	Approved
0.7391	Intermediate Similarity	NPD5174	Approved
0.7387	Intermediate Similarity	NPD5695	Phase 3
0.7377	Intermediate Similarity	NPD7115	Discovery
0.7368	Intermediate Similarity	NPD5223	Approved
0.735	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.735	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD4225	Approved
0.7339	Intermediate Similarity	NPD46	Approved
0.7339	Intermediate Similarity	NPD6698	Approved
0.7304	Intermediate Similarity	NPD7632	Discontinued
0.7302	Intermediate Similarity	NPD8328	Phase 3
0.7288	Intermediate Similarity	NPD4730	Approved
0.7288	Intermediate Similarity	NPD4729	Approved
0.7273	Intermediate Similarity	NPD8133	Approved
0.7258	Intermediate Similarity	NPD7100	Approved
0.7258	Intermediate Similarity	NPD7101	Approved
0.7241	Intermediate Similarity	NPD4754	Approved
0.7236	Intermediate Similarity	NPD6317	Approved
0.7209	Intermediate Similarity	NPD6033	Approved
0.7193	Intermediate Similarity	NPD5696	Approved
0.7177	Intermediate Similarity	NPD6314	Approved
0.7177	Intermediate Similarity	NPD6335	Approved
0.7177	Intermediate Similarity	NPD6313	Approved
0.7168	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD5222	Approved
0.7168	Intermediate Similarity	NPD4697	Phase 3
0.7168	Intermediate Similarity	NPD5221	Approved
0.7167	Intermediate Similarity	NPD5250	Approved
0.7167	Intermediate Similarity	NPD5247	Approved
0.7167	Intermediate Similarity	NPD5251	Approved
0.7167	Intermediate Similarity	NPD5248	Approved
0.7167	Intermediate Similarity	NPD5249	Phase 3
0.7143	Intermediate Similarity	NPD5128	Approved
0.7143	Intermediate Similarity	NPD6909	Approved
0.7143	Intermediate Similarity	NPD6908	Approved
0.7143	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD5693	Phase 1
0.7105	Intermediate Similarity	NPD5173	Approved
0.7091	Intermediate Similarity	NPD4753	Phase 2
0.7091	Intermediate Similarity	NPD5328	Approved
0.7054	Intermediate Similarity	NPD4202	Approved
0.7045	Intermediate Similarity	NPD7260	Phase 2
0.7025	Intermediate Similarity	NPD6371	Approved
0.7008	Intermediate Similarity	NPD6921	Approved
0.6967	Remote Similarity	NPD5215	Approved
0.6967	Remote Similarity	NPD5217	Approved
0.6967	Remote Similarity	NPD5216	Approved
0.6964	Remote Similarity	NPD6079	Approved
0.696	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5344	Discontinued
0.6916	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD6399	Phase 3
0.6885	Remote Similarity	NPD5135	Approved
0.6885	Remote Similarity	NPD5169	Approved
0.6885	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.688	Remote Similarity	NPD6868	Approved
0.6866	Remote Similarity	NPD6845	Suspended
0.6861	Remote Similarity	NPD6334	Approved
0.6861	Remote Similarity	NPD6333	Approved
0.6847	Remote Similarity	NPD5737	Approved
0.6847	Remote Similarity	NPD6903	Approved
0.6847	Remote Similarity	NPD6672	Approved
0.6829	Remote Similarity	NPD5127	Approved
0.6818	Remote Similarity	NPD6409	Approved
0.6818	Remote Similarity	NPD3618	Phase 1
0.6818	Remote Similarity	NPD7521	Approved
0.6818	Remote Similarity	NPD5330	Approved
0.6818	Remote Similarity	NPD6684	Approved
0.6818	Remote Similarity	NPD7146	Approved
0.6818	Remote Similarity	NPD7334	Approved
0.6789	Remote Similarity	NPD3666	Approved
0.6789	Remote Similarity	NPD3133	Approved
0.6789	Remote Similarity	NPD3665	Phase 1
0.6786	Remote Similarity	NPD6673	Approved
0.6786	Remote Similarity	NPD6080	Approved
0.6786	Remote Similarity	NPD6904	Approved
0.6783	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD4629	Approved
0.6783	Remote Similarity	NPD5210	Approved
0.678	Remote Similarity	NPD1700	Approved
0.6769	Remote Similarity	NPD6067	Discontinued
0.6744	Remote Similarity	NPD8513	Phase 3
0.6744	Remote Similarity	NPD8517	Approved
0.6744	Remote Similarity	NPD8516	Approved
0.6744	Remote Similarity	NPD8515	Approved
0.6726	Remote Similarity	NPD5692	Phase 3
0.6696	Remote Similarity	NPD7748	Approved
0.6696	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8035	Phase 2
0.6667	Remote Similarity	NPD5167	Approved
0.6667	Remote Similarity	NPD7515	Phase 2
0.6667	Remote Similarity	NPD5284	Approved
0.6667	Remote Similarity	NPD5279	Phase 3
0.6667	Remote Similarity	NPD8034	Phase 2
0.6667	Remote Similarity	NPD7983	Approved
0.6667	Remote Similarity	NPD7902	Approved
0.6667	Remote Similarity	NPD6050	Approved
0.6667	Remote Similarity	NPD5694	Approved
0.6667	Remote Similarity	NPD5281	Approved
0.6638	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4197	Approved
0.6612	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD5778	Approved
0.6609	Remote Similarity	NPD5779	Approved
0.6606	Remote Similarity	NPD6435	Approved
0.6597	Remote Similarity	NPD7625	Phase 1
0.6593	Remote Similarity	NPD5956	Approved
0.6585	Remote Similarity	NPD5168	Approved
0.6579	Remote Similarity	NPD7838	Discovery
0.6579	Remote Similarity	NPD5785	Approved
0.6577	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD5329	Approved

Structure

NPC178289 OpenBabel07101718312D 27 30 0 0 1 0 0 0 0 0999 V2000 -4.0954 3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 1.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.6258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6291 0.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4265 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -1.1423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0225 -1.1423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5763 -1.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0225 -0.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1851 0.3081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9153 1.3551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0235 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 1.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3477 -0.1754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0225 -3.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 0.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -2.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 0.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.1792 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 -4.5238 0.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 8 6 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 1 0 0 0 9 26 1 0 0 0 0 10 21 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 1 0 0 0 12 14 1 0 0 0 0 12 22 1 1 0 0 0 13 17 1 0 0 0 0 13 23 1 6 0 0 0 14 15 1 0 0 0 0 14 24 1 6 0 0 0 15 18 1 6 0 0 0 15 19 1 0 0 0 0 16 7 1 6 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 2 1 6 0 0 0 19 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	56833964
ChEMBL	CHEMBL1923104
ZINC

Physicochemical Properties

Molecular Weight:	382.16
ALogP:	-1.4275
MLogP:	2.67
XLogP:	0.308
# Rotatable Bonds:	9
Polar Surface Area:	133.52
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	27

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