NPASS Natural Product

Natural Product: NPC224851

Natural Product ID:	NPC224851
Common Name:	(2S,2's,3R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-Tetrahydroxy-2-(4-Hydroxyphenyl)-3,8'-Bichroman-4,4'-Dione
IUPAC Name:	(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C30H22O11
Standard InCHIKey:	IMIXFUXOSFSXPC-DETITRACSA-N
Standard InCHI:	InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O)O
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
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	Twigs and leaves	Taichung, Taiwan	1993-AUG	PMID[9322359]
NPO32446	calophyllum panciflorum	Species	Calophyllaceae	Eukaryota				PMID[10654415]
NPO13172	Xylaria telfairii	Species	Xylariaceae	Eukaryota				UNPD*
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota				TCM_Taiwan*
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota				HerDing*
NPO10893	Polyporus ciliatus	Species	Polyporaceae	Eukaryota				UNPD*
NPO13664	Garcinia prainiana	Species	Clusiaceae	Eukaryota				UNPD*
NPO17151	Schizaphis graminum	Species	Aphididae	Eukaryota				UNPD*
NPO15065	Daniellia ogea	Species	Fabaceae	Eukaryota				UNPD*
NPO11682	Eusynstyela latericius	Species	Styelidae	Eukaryota				UNPD*
NPO14421	Vellozia compacta	Species	Velloziaceae	Eukaryota				UNPD*
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota				TCMID*
NPO9336	Rhodococcus jostii	Species	Nocardiaceae	Bacteria				UNPD*
NPO4680	Neatostema apulum	Species	Boraginaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
Others	8

Activity Type	# Activity
Cell Line	4
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	170000	nM	9322359
NPT2	Others	Unspecified		Inhibition	=	96	%	9322359
NPT2	Others	Unspecified		Activity	=	42.5	%	10654415
NPT2	Others	Unspecified		Activity	=	71.3	%	10654415
NPT2	Others	Unspecified		Activity	=	90.6	%	10654415
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70	%	10654415
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	10654415

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 NPC224851 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	376
0.1-0.2	1235
0.2-0.3	2464
0.3-0.4	6018
0.4-0.5	6888
0.5-0.6	2856
0.6-0.7	3545
0.7-0.8	4101
0.8-0.85	1921
0.85-0.9	1292
0.9-0.95	186
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9873	High Similarity	NPC171985
0.9873	High Similarity	NPC320741
0.975	High Similarity	NPC472454
0.975	High Similarity	NPC186847
0.975	High Similarity	NPC257667
0.9748	High Similarity	NPC107627
0.9557	High Similarity	NPC477841
0.9487	High Similarity	NPC69531
0.9437	High Similarity	NPC477840
0.9434	High Similarity	NPC219927
0.9383	High Similarity	NPC300307
0.9383	High Similarity	NPC475212
0.9379	High Similarity	NPC272560
0.9375	High Similarity	NPC63438
0.9371	High Similarity	NPC142252
0.9363	High Similarity	NPC32867
0.9341	High Similarity	NPC132111
0.9337	High Similarity	NPC324742
0.9321	High Similarity	NPC260266
0.9317	High Similarity	NPC259757
0.9304	High Similarity	NPC475184
0.9304	High Similarity	NPC471209
0.9299	High Similarity	NPC258474
0.9299	High Similarity	NPC134171
0.9299	High Similarity	NPC201227
0.9299	High Similarity	NPC300668
0.9277	High Similarity	NPC265380
0.9268	High Similarity	NPC262580
0.9268	High Similarity	NPC81332
0.9268	High Similarity	NPC212038
0.9268	High Similarity	NPC289396
0.9268	High Similarity	NPC4200
0.9268	High Similarity	NPC271848
0.925	High Similarity	NPC301256
0.925	High Similarity	NPC312273
0.9245	High Similarity	NPC53545
0.9245	High Similarity	NPC117418
0.9245	High Similarity	NPC295090
0.9241	High Similarity	NPC61112
0.9241	High Similarity	NPC309648
0.9241	High Similarity	NPC198489
0.9236	High Similarity	NPC213896
0.9236	High Similarity	NPC192083
0.9226	High Similarity	NPC150977
0.9226	High Similarity	NPC321916
0.9222	High Similarity	NPC185275
0.9212	High Similarity	NPC98583
0.9207	High Similarity	NPC102277
0.9207	High Similarity	NPC279209
0.9202	High Similarity	NPC14662
0.9198	High Similarity	NPC62261
0.9198	High Similarity	NPC58223
0.9198	High Similarity	NPC36916
0.9198	High Similarity	NPC473010
0.9198	High Similarity	NPC7688
0.9198	High Similarity	NPC7154
0.9198	High Similarity	NPC72787
0.9198	High Similarity	NPC36
0.9198	High Similarity	NPC125039
0.9193	High Similarity	NPC473011
0.9193	High Similarity	NPC476247
0.9193	High Similarity	NPC474150
0.9193	High Similarity	NPC473012
0.9193	High Similarity	NPC474162
0.9182	High Similarity	NPC1796
0.9182	High Similarity	NPC287789
0.9182	High Similarity	NPC271741
0.9177	High Similarity	NPC321779
0.9177	High Similarity	NPC182555
0.9177	High Similarity	NPC66441
0.9172	High Similarity	NPC174086
0.9172	High Similarity	NPC318119
0.9172	High Similarity	NPC106976
0.9162	High Similarity	NPC471789
0.9152	High Similarity	NPC65333
0.9152	High Similarity	NPC100251
0.9141	High Similarity	NPC120593
0.9136	High Similarity	NPC476295
0.9136	High Similarity	NPC473009
0.9136	High Similarity	NPC12461
0.913	High Similarity	NPC158188
0.913	High Similarity	NPC472632
0.913	High Similarity	NPC134783
0.913	High Similarity	NPC289771
0.913	High Similarity	NPC228383
0.913	High Similarity	NPC66618
0.913	High Similarity	NPC266314
0.913	High Similarity	NPC305987
0.913	High Similarity	NPC288131
0.913	High Similarity	NPC471212
0.913	High Similarity	NPC26326
0.913	High Similarity	NPC84324
0.913	High Similarity	NPC471211
0.913	High Similarity	NPC113163
0.913	High Similarity	NPC165970
0.913	High Similarity	NPC471210
0.9125	High Similarity	NPC51760
0.9125	High Similarity	NPC210459
0.9125	High Similarity	NPC123544
0.9125	High Similarity	NPC51247
0.9119	High Similarity	NPC195796
0.9119	High Similarity	NPC35038
0.9119	High Similarity	NPC278778
0.9119	High Similarity	NPC291878
0.9114	High Similarity	NPC74924
0.9114	High Similarity	NPC121568
0.9114	High Similarity	NPC298692
0.9091	High Similarity	NPC476365
0.9091	High Similarity	NPC103307
0.9085	High Similarity	NPC243877
0.908	High Similarity	NPC293319
0.908	High Similarity	NPC471788
0.9074	High Similarity	NPC220912
0.9074	High Similarity	NPC474033
0.9074	High Similarity	NPC15374
0.9074	High Similarity	NPC206605
0.9074	High Similarity	NPC474034
0.9068	High Similarity	NPC98023
0.9068	High Similarity	NPC321399
0.9068	High Similarity	NPC119209
0.9068	High Similarity	NPC192686
0.9068	High Similarity	NPC101731
0.9068	High Similarity	NPC292863
0.9068	High Similarity	NPC36217
0.9068	High Similarity	NPC184326
0.9068	High Similarity	NPC118256
0.9068	High Similarity	NPC226462
0.9068	High Similarity	NPC42965
0.9068	High Similarity	NPC174953
0.9068	High Similarity	NPC297212
0.9064	High Similarity	NPC73929
0.9064	High Similarity	NPC179947
0.9064	High Similarity	NPC47905
0.9064	High Similarity	NPC139683
0.9062	High Similarity	NPC299520
0.9062	High Similarity	NPC129684
0.9062	High Similarity	NPC291508
0.9062	High Similarity	NPC112954
0.9062	High Similarity	NPC472598
0.9062	High Similarity	NPC27337
0.9062	High Similarity	NPC257166
0.9062	High Similarity	NPC474055
0.9057	High Similarity	NPC67396
0.9057	High Similarity	NPC477503
0.9057	High Similarity	NPC45849
0.9057	High Similarity	NPC200761
0.9057	High Similarity	NPC470327
0.9038	High Similarity	NPC188679
0.9038	High Similarity	NPC122894
0.9038	High Similarity	NPC3036
0.9038	High Similarity	NPC294852
0.9038	High Similarity	NPC321011
0.9036	High Similarity	NPC248593
0.9036	High Similarity	NPC28589
0.903	High Similarity	NPC188079
0.903	High Similarity	NPC177480
0.9024	High Similarity	NPC13481
0.9024	High Similarity	NPC207575
0.9024	High Similarity	NPC471213
0.9024	High Similarity	NPC251336
0.9018	High Similarity	NPC272064
0.9018	High Similarity	NPC273959
0.9018	High Similarity	NPC186686
0.9012	High Similarity	NPC471499
0.9012	High Similarity	NPC474038
0.9012	High Similarity	NPC18380
0.9012	High Similarity	NPC34089
0.9012	High Similarity	NPC137232
0.9012	High Similarity	NPC472634
0.9012	High Similarity	NPC196179
0.9012	High Similarity	NPC472275
0.9012	High Similarity	NPC473618
0.9012	High Similarity	NPC173137
0.9006	High Similarity	NPC250214
0.9006	High Similarity	NPC46736
0.9006	High Similarity	NPC85121
0.9006	High Similarity	NPC284127
0.9006	High Similarity	NPC476410
0.9006	High Similarity	NPC473990
0.9006	High Similarity	NPC95936
0.9006	High Similarity	NPC22192
0.9006	High Similarity	NPC304322
0.9006	High Similarity	NPC112380
0.9006	High Similarity	NPC195167
0.9006	High Similarity	NPC105584
0.9006	High Similarity	NPC172202
0.9006	High Similarity	NPC15815
0.9	High Similarity	NPC78492
0.9	High Similarity	NPC209614
0.9	High Similarity	NPC208152
0.9	High Similarity	NPC472626
0.9	High Similarity	NPC24640
0.9	High Similarity	NPC470328
0.8994	High Similarity	NPC326592
0.8994	High Similarity	NPC112701
0.8994	High Similarity	NPC109594
0.8994	High Similarity	NPC18727
0.8987	High Similarity	NPC204515
0.8982	High Similarity	NPC168789
0.8981	High Similarity	NPC183959

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC224851 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	366
0.1-0.2	897
0.2-0.3	1613
0.3-0.4	2634
0.4-0.5	1922
0.5-0.6	1089
0.6-0.7	446
0.7-0.8	146
0.8-0.85	27
0.85-0.9	16
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9236	High Similarity	NPD2393	Clinical (unspecified phase)
0.9198	High Similarity	NPD6167	Clinical (unspecified phase)
0.9198	High Similarity	NPD6168	Clinical (unspecified phase)
0.9198	High Similarity	NPD6166	Phase 2
0.9012	High Similarity	NPD6959	Discontinued
0.8931	High Similarity	NPD1934	Approved
0.8882	High Similarity	NPD4868	Clinical (unspecified phase)
0.882	High Similarity	NPD8443	Clinical (unspecified phase)
0.881	High Similarity	NPD7993	Clinical (unspecified phase)
0.875	High Similarity	NPD7074	Phase 3
0.872	High Similarity	NPD5494	Approved
0.869	High Similarity	NPD7054	Approved
0.8688	High Similarity	NPD4380	Phase 2
0.8662	High Similarity	NPD1511	Approved
0.8642	High Similarity	NPD2801	Approved
0.8639	High Similarity	NPD7472	Approved
0.8588	High Similarity	NPD6797	Phase 2
0.8553	High Similarity	NPD1512	Approved
0.8538	High Similarity	NPD7251	Discontinued
0.8521	High Similarity	NPD3818	Discontinued
0.8512	High Similarity	NPD7852	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD7473	Discontinued
0.8424	Intermediate Similarity	NPD3882	Suspended
0.8405	Intermediate Similarity	NPD7411	Suspended
0.8397	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD6232	Discontinued
0.8382	Intermediate Similarity	NPD7808	Phase 3
0.8382	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD7075	Discontinued
0.8363	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1549	Phase 2
0.8303	Intermediate Similarity	NPD7819	Suspended
0.8256	Intermediate Similarity	NPD5844	Phase 1
0.8253	Intermediate Similarity	NPD3817	Phase 2
0.8229	Intermediate Similarity	NPD8313	Approved
0.8229	Intermediate Similarity	NPD8312	Approved
0.8204	Intermediate Similarity	NPD7768	Phase 2
0.8193	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD1465	Phase 2
0.8101	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD3749	Approved
0.8038	Intermediate Similarity	NPD1510	Phase 2
0.8024	Intermediate Similarity	NPD6801	Discontinued
0.8011	Intermediate Similarity	NPD6559	Discontinued
0.7987	Intermediate Similarity	NPD2796	Approved
0.7975	Intermediate Similarity	NPD7390	Discontinued
0.7929	Intermediate Similarity	NPD5402	Approved
0.7927	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD943	Approved
0.7814	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1240	Approved
0.7785	Intermediate Similarity	NPD1613	Approved
0.7784	Intermediate Similarity	NPD7228	Approved
0.7771	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD8455	Phase 2
0.7759	Intermediate Similarity	NPD3787	Discontinued
0.7758	Intermediate Similarity	NPD6799	Approved
0.773	Intermediate Similarity	NPD2800	Approved
0.773	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD5403	Approved
0.7714	Intermediate Similarity	NPD3926	Phase 2
0.7711	Intermediate Similarity	NPD2534	Approved
0.7711	Intermediate Similarity	NPD2532	Approved
0.7711	Intermediate Similarity	NPD2533	Approved
0.7692	Intermediate Similarity	NPD6599	Discontinued
0.7688	Intermediate Similarity	NPD1607	Approved
0.7688	Intermediate Similarity	NPD6234	Discontinued
0.7684	Intermediate Similarity	NPD3751	Discontinued
0.7683	Intermediate Similarity	NPD3750	Approved
0.7669	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7668	Intermediate Similarity	NPD8151	Discontinued
0.7643	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD4908	Phase 1
0.7637	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD3226	Approved
0.7605	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD5401	Approved
0.76	Intermediate Similarity	NPD1247	Approved
0.76	Intermediate Similarity	NPD7199	Phase 2
0.758	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD2935	Discontinued
0.7529	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD6778	Approved
0.7526	Intermediate Similarity	NPD6776	Approved
0.7526	Intermediate Similarity	NPD6782	Approved
0.7526	Intermediate Similarity	NPD6777	Approved
0.7526	Intermediate Similarity	NPD6779	Approved
0.7526	Intermediate Similarity	NPD6780	Approved
0.7526	Intermediate Similarity	NPD6781	Approved
0.7516	Intermediate Similarity	NPD230	Phase 1
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD8150	Discontinued
0.7486	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD2799	Discontinued
0.7485	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4965	Approved
0.7471	Intermediate Similarity	NPD4967	Phase 2
0.7471	Intermediate Similarity	NPD4966	Approved
0.7469	Intermediate Similarity	NPD6651	Approved
0.7459	Intermediate Similarity	NPD5953	Discontinued
0.7447	Intermediate Similarity	NPD4360	Phase 2
0.7447	Intermediate Similarity	NPD4363	Phase 3
0.7439	Intermediate Similarity	NPD1551	Phase 2
0.7439	Intermediate Similarity	NPD6099	Approved
0.7439	Intermediate Similarity	NPD6100	Approved
0.7425	Intermediate Similarity	NPD6190	Approved
0.7412	Intermediate Similarity	NPD920	Approved
0.7411	Intermediate Similarity	NPD7783	Phase 2
0.7411	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD7696	Phase 3
0.7409	Intermediate Similarity	NPD7435	Discontinued
0.7409	Intermediate Similarity	NPD7697	Approved
0.7409	Intermediate Similarity	NPD7698	Approved
0.7396	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD2344	Approved
0.7394	Intermediate Similarity	NPD2346	Discontinued
0.7378	Intermediate Similarity	NPD3748	Approved
0.7375	Intermediate Similarity	NPD3027	Phase 3
0.7371	Intermediate Similarity	NPD7871	Phase 2
0.7371	Intermediate Similarity	NPD7870	Phase 2
0.7368	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD4628	Phase 3
0.736	Intermediate Similarity	NPD7229	Phase 3
0.7348	Intermediate Similarity	NPD7286	Phase 2
0.7347	Intermediate Similarity	NPD7701	Phase 2
0.7333	Intermediate Similarity	NPD5405	Approved
0.7333	Intermediate Similarity	NPD5408	Approved
0.7333	Intermediate Similarity	NPD5406	Approved
0.7333	Intermediate Similarity	NPD5404	Approved
0.7329	Intermediate Similarity	NPD2313	Discontinued
0.7329	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7458	Discontinued
0.7322	Intermediate Similarity	NPD7240	Approved
0.7322	Intermediate Similarity	NPD7685	Pre-registration
0.7308	Intermediate Similarity	NPD1610	Phase 2
0.7278	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD6823	Phase 2
0.7267	Intermediate Similarity	NPD1653	Approved
0.7263	Intermediate Similarity	NPD6535	Approved
0.7263	Intermediate Similarity	NPD5710	Approved
0.7263	Intermediate Similarity	NPD5711	Approved
0.7263	Intermediate Similarity	NPD6534	Approved
0.7262	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD7699	Phase 2
0.724	Intermediate Similarity	NPD7700	Phase 2
0.7236	Intermediate Similarity	NPD7801	Approved
0.7235	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2309	Approved
0.7219	Intermediate Similarity	NPD8434	Phase 2
0.7202	Intermediate Similarity	NPD1243	Approved
0.7197	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD447	Suspended
0.7194	Intermediate Similarity	NPD8320	Phase 1
0.7194	Intermediate Similarity	NPD8319	Approved
0.7186	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7874	Approved
0.716	Intermediate Similarity	NPD8166	Discontinued
0.716	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7003	Approved
0.7143	Intermediate Similarity	NPD4287	Approved
0.7143	Intermediate Similarity	NPD2861	Phase 2
0.7121	Intermediate Similarity	NPD7584	Approved
0.7111	Intermediate Similarity	NPD8127	Discontinued
0.7104	Intermediate Similarity	NPD7177	Discontinued
0.7091	Intermediate Similarity	NPD5124	Phase 1
0.7091	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7680	Approved
0.7055	Intermediate Similarity	NPD4625	Phase 3
0.7052	Intermediate Similarity	NPD6273	Approved
0.7047	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD4361	Phase 2
0.7037	Intermediate Similarity	NPD9494	Approved
0.7031	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD6212	Phase 3
0.7031	Intermediate Similarity	NPD6213	Phase 3
0.7026	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1203	Approved
0.7019	Intermediate Similarity	NPD1470	Approved
0.7012	Intermediate Similarity	NPD3268	Approved
0.7012	Intermediate Similarity	NPD6798	Discontinued
0.7006	Intermediate Similarity	NPD7097	Phase 1
0.7006	Intermediate Similarity	NPD6844	Discontinued
0.7005	Intermediate Similarity	NPD7549	Discontinued
0.6994	Remote Similarity	NPD6832	Phase 2
0.6988	Remote Similarity	NPD1933	Approved
0.6982	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7266	Discontinued
0.6981	Remote Similarity	NPD1201	Approved
0.6975	Remote Similarity	NPD2798	Approved

Structure

CID224851 OpenBabel06191716022D 41 46 0 0 1 0 0 0 0 0999 V2000 4.2380 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6952 2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8476 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8476 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9787 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 2.5428 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 2 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 23 2 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 25 2 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 2 0 0 0 0 22 13 1 1 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 30 2 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 39 2 0 0 0 0 29 12 1 6 0 0 0 29 41 1 0 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	176988
ChEMBL	CHEMBL445452
ZINC

Physicochemical Properties

Molecular Weight:	558.12
ALogP:	-4.2686
MLogP:	3.55
XLogP:	0.609
# Rotatable Bonds:	10
Polar Surface Area:	194.21
# H-Bond Aceptor:	2
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	41

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