NPASS Natural Product

Natural Product: NPC218226

Natural Product ID:	NPC218226
Common Name:	5,7,3'-Trihydroxy-4',5'-(2'''',2''''-Dimethylpyran)-8,2'-Di(3-Methyl-2-Butenyl)-(2S)-Flavanone
IUPAC Name:	(2S)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C30H34O6
Standard InCHIKey:	WHMJSNMIIPVCHC-VWLOTQADSA-N
Standard InCHI:	InChI=1S/C30H34O6/c1-16(2)7-9-19-21(13-18-11-12-30(5,6)36-28(18)27(19)34)25-15-24(33)26-23(32)14-22(31)20(29(26)35-25)10-8-17(3)4/h7-8,11-14,25,31-32,34H,9-10,15H2,1-6H3/t25-/m0/s1
Canonical SMILES:	CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)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
NPO32946	dendrolobium tanceolatum	Species	Fabaceae	Eukaryota	roots			PMID[15217275]
NPO22556	Dendrolobium lanceolatum	Species	Fabaceae	Eukaryota	Root			PMID[15217275]

Biological Activity

Activity Type	# Activity
IC50	4
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	2.6	ug/ml	15217275
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.3	ug/ml	15217275
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1.2	ug/ml	15217275
NPT2	Others	Unspecified		IC50	=	1.7	ug/ml	15217275
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	0.6	ug/ml	15217275

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 NPC218226 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	335
0.1-0.2	1203
0.2-0.3	2287
0.3-0.4	5456
0.4-0.5	7195
0.5-0.6	2901
0.6-0.7	3257
0.7-0.8	4391
0.8-0.85	2076
0.85-0.9	1410
0.9-0.95	358
0.95-1	20

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC43319
0.9809	High Similarity	NPC186686
0.9747	High Similarity	NPC293319
0.9686	High Similarity	NPC272502
0.9625	High Similarity	NPC474024
0.9623	High Similarity	NPC303174
0.962	High Similarity	NPC201800
0.9618	High Similarity	NPC119209
0.9618	High Similarity	NPC36217
0.9618	High Similarity	NPC118256
0.9618	High Similarity	NPC192686
0.9563	High Similarity	NPC39091
0.9563	High Similarity	NPC37870
0.9557	High Similarity	NPC474038
0.9557	High Similarity	NPC471210
0.9554	High Similarity	NPC85121
0.9554	High Similarity	NPC210459
0.95	High Similarity	NPC472450
0.95	High Similarity	NPC239752
0.95	High Similarity	NPC275780
0.9497	High Similarity	NPC474150
0.9497	High Similarity	NPC474162
0.9497	High Similarity	NPC472964
0.9494	High Similarity	NPC299436
0.9494	High Similarity	NPC474960
0.9494	High Similarity	NPC321399
0.9494	High Similarity	NPC471973
0.9494	High Similarity	NPC475784
0.949	High Similarity	NPC284820
0.949	High Similarity	NPC27337
0.949	High Similarity	NPC473272
0.9437	High Similarity	NPC472625
0.9437	High Similarity	NPC189473
0.9437	High Similarity	NPC23298
0.9437	High Similarity	NPC236132
0.9437	High Similarity	NPC207690
0.9434	High Similarity	NPC471212
0.9434	High Similarity	NPC472632
0.9434	High Similarity	NPC472634
0.9434	High Similarity	NPC26326
0.9434	High Similarity	NPC471211
0.9427	High Similarity	NPC291878
0.9427	High Similarity	NPC472626
0.9427	High Similarity	NPC470328
0.9427	High Similarity	NPC35038
0.9427	High Similarity	NPC24640
0.9427	High Similarity	NPC209614
0.9427	High Similarity	NPC278778
0.9427	High Similarity	NPC195796
0.9383	High Similarity	NPC477154
0.9383	High Similarity	NPC6588
0.9383	High Similarity	NPC117854
0.9379	High Similarity	NPC62261
0.9379	High Similarity	NPC475888
0.9375	High Similarity	NPC474034
0.9375	High Similarity	NPC474033
0.9375	High Similarity	NPC211107
0.9375	High Similarity	NPC229632
0.9371	High Similarity	NPC472631
0.9371	High Similarity	NPC472630
0.9371	High Similarity	NPC472902
0.9371	High Similarity	NPC174953
0.9371	High Similarity	NPC472624
0.9367	High Similarity	NPC52889
0.9367	High Similarity	NPC472598
0.9367	High Similarity	NPC472963
0.9367	High Similarity	NPC136674
0.9367	High Similarity	NPC474055
0.9367	High Similarity	NPC291508
0.9367	High Similarity	NPC471209
0.9363	High Similarity	NPC67396
0.9363	High Similarity	NPC477503
0.9363	High Similarity	NPC226025
0.9363	High Similarity	NPC470327
0.9363	High Similarity	NPC45849
0.9363	High Similarity	NPC200761
0.9329	High Similarity	NPC4200
0.9325	High Similarity	NPC288813
0.9325	High Similarity	NPC476637
0.9321	High Similarity	NPC472449
0.9321	High Similarity	NPC471213
0.9321	High Similarity	NPC170245
0.9317	High Similarity	NPC236521
0.9317	High Similarity	NPC152659
0.9317	High Similarity	NPC197168
0.9317	High Similarity	NPC474240
0.9317	High Similarity	NPC270837
0.9317	High Similarity	NPC248638
0.9317	High Similarity	NPC7483
0.9313	High Similarity	NPC134783
0.9313	High Similarity	NPC474187
0.9313	High Similarity	NPC61010
0.9313	High Similarity	NPC40491
0.9313	High Similarity	NPC278052
0.9313	High Similarity	NPC474186
0.9308	High Similarity	NPC473990
0.9308	High Similarity	NPC184755
0.9308	High Similarity	NPC204879
0.9308	High Similarity	NPC53545
0.9308	High Similarity	NPC117418
0.9308	High Similarity	NPC74178
0.9304	High Similarity	NPC472907
0.9304	High Similarity	NPC471985
0.9299	High Similarity	NPC18727
0.9299	High Similarity	NPC213896
0.9299	High Similarity	NPC192083
0.9299	High Similarity	NPC74924
0.9299	High Similarity	NPC298692
0.9264	High Similarity	NPC150131
0.9264	High Similarity	NPC126204
0.9259	High Similarity	NPC25361
0.9259	High Similarity	NPC326520
0.9255	High Similarity	NPC472448
0.9255	High Similarity	NPC476247
0.9255	High Similarity	NPC472635
0.9255	High Similarity	NPC25152
0.9255	High Similarity	NPC329760
0.9255	High Similarity	NPC83922
0.9255	High Similarity	NPC294965
0.925	High Similarity	NPC470183
0.925	High Similarity	NPC56085
0.925	High Similarity	NPC282009
0.925	High Similarity	NPC328102
0.925	High Similarity	NPC228785
0.925	High Similarity	NPC287328
0.925	High Similarity	NPC204290
0.925	High Similarity	NPC119224
0.925	High Similarity	NPC139036
0.925	High Similarity	NPC474287
0.925	High Similarity	NPC475886
0.925	High Similarity	NPC320359
0.925	High Similarity	NPC14353
0.9245	High Similarity	NPC474681
0.9245	High Similarity	NPC218313
0.9245	High Similarity	NPC273843
0.9245	High Similarity	NPC223787
0.9241	High Similarity	NPC321779
0.9241	High Similarity	NPC234255
0.9236	High Similarity	NPC236637
0.9236	High Similarity	NPC471982
0.9236	High Similarity	NPC106976
0.9236	High Similarity	NPC302950
0.9236	High Similarity	NPC219582
0.9207	High Similarity	NPC165456
0.9207	High Similarity	NPC300307
0.9207	High Similarity	NPC188079
0.9202	High Similarity	NPC120593
0.9202	High Similarity	NPC477517
0.9198	High Similarity	NPC475985
0.9198	High Similarity	NPC124038
0.9198	High Similarity	NPC12461
0.9198	High Similarity	NPC476295
0.9198	High Similarity	NPC220313
0.9193	High Similarity	NPC278427
0.9193	High Similarity	NPC474239
0.9193	High Similarity	NPC471499
0.9193	High Similarity	NPC474351
0.9193	High Similarity	NPC173137
0.9193	High Similarity	NPC158188
0.9193	High Similarity	NPC234644
0.9193	High Similarity	NPC142252
0.9193	High Similarity	NPC66288
0.9193	High Similarity	NPC289771
0.9193	High Similarity	NPC29876
0.9193	High Similarity	NPC167678
0.9193	High Similarity	NPC475883
0.9193	High Similarity	NPC57715
0.9187	High Similarity	NPC250214
0.9187	High Similarity	NPC469658
0.9187	High Similarity	NPC280680
0.9187	High Similarity	NPC100123
0.9187	High Similarity	NPC95936
0.9187	High Similarity	NPC22192
0.9187	High Similarity	NPC474290
0.9187	High Similarity	NPC476242
0.9187	High Similarity	NPC235448
0.9182	High Similarity	NPC133970
0.9182	High Similarity	NPC282307
0.9182	High Similarity	NPC6633
0.9182	High Similarity	NPC13779
0.9182	High Similarity	NPC170026
0.9182	High Similarity	NPC475799
0.9182	High Similarity	NPC5322
0.9182	High Similarity	NPC472455
0.9177	High Similarity	NPC169990
0.9177	High Similarity	NPC210942
0.9177	High Similarity	NPC472905
0.9177	High Similarity	NPC93552
0.9177	High Similarity	NPC170492
0.9152	High Similarity	NPC472276
0.9152	High Similarity	NPC101107
0.9146	High Similarity	NPC476306
0.9141	High Similarity	NPC472277
0.9141	High Similarity	NPC224280
0.9141	High Similarity	NPC156432
0.9141	High Similarity	NPC300053
0.9141	High Similarity	NPC108433
0.9136	High Similarity	NPC78332
0.9136	High Similarity	NPC194427
0.9136	High Similarity	NPC206605

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC218226 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	338
0.1-0.2	889
0.2-0.3	1577
0.3-0.4	2603
0.4-0.5	1956
0.5-0.6	1054
0.6-0.7	511
0.7-0.8	184
0.8-0.85	22
0.85-0.9	25
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9299	High Similarity	NPD2393	Clinical (unspecified phase)
0.9236	High Similarity	NPD1934	Approved
0.8938	High Similarity	NPD2801	Approved
0.8909	High Similarity	NPD6168	Clinical (unspecified phase)
0.8909	High Similarity	NPD6167	Clinical (unspecified phase)
0.8909	High Similarity	NPD6166	Phase 2
0.8862	High Similarity	NPD7054	Approved
0.881	High Similarity	NPD7074	Phase 3
0.881	High Similarity	NPD7472	Approved
0.875	High Similarity	NPD4380	Phase 2
0.875	High Similarity	NPD5844	Phase 1
0.8743	High Similarity	NPD7473	Discontinued
0.8727	High Similarity	NPD6959	Discontinued
0.8726	High Similarity	NPD1511	Approved
0.8675	High Similarity	NPD6232	Discontinued
0.8667	High Similarity	NPD5494	Approved
0.8616	High Similarity	NPD1512	Approved
0.8598	High Similarity	NPD3882	Suspended
0.8596	High Similarity	NPD7251	Discontinued
0.8589	High Similarity	NPD7819	Suspended
0.858	High Similarity	NPD3818	Discontinued
0.8553	High Similarity	NPD4378	Clinical (unspecified phase)
0.8547	High Similarity	NPD7808	Phase 3
0.8545	High Similarity	NPD7075	Discontinued
0.8538	High Similarity	NPD6797	Phase 2
0.8537	High Similarity	NPD8443	Clinical (unspecified phase)
0.8537	High Similarity	NPD3817	Phase 2
0.8485	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8439	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8434	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD1549	Phase 2
0.8253	Intermediate Similarity	NPD1465	Phase 2
0.8193	Intermediate Similarity	NPD6801	Discontinued
0.8171	Intermediate Similarity	NPD6559	Discontinued
0.8165	Intermediate Similarity	NPD2796	Approved
0.8156	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD7411	Suspended
0.8101	Intermediate Similarity	NPD1510	Phase 2
0.8098	Intermediate Similarity	NPD2534	Approved
0.8098	Intermediate Similarity	NPD2533	Approved
0.8098	Intermediate Similarity	NPD2532	Approved
0.8072	Intermediate Similarity	NPD6599	Discontinued
0.8066	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1607	Approved
0.7963	Intermediate Similarity	NPD3750	Approved
0.795	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7768	Phase 2
0.7937	Intermediate Similarity	NPD6100	Approved
0.7937	Intermediate Similarity	NPD6099	Approved
0.7931	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6799	Approved
0.7895	Intermediate Similarity	NPD3749	Approved
0.7889	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD5402	Approved
0.7877	Intermediate Similarity	NPD8313	Approved
0.7877	Intermediate Similarity	NPD8312	Approved
0.7861	Intermediate Similarity	NPD1247	Approved
0.7861	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD919	Approved
0.7849	Intermediate Similarity	NPD6234	Discontinued
0.7848	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD1613	Approved
0.7848	Intermediate Similarity	NPD1240	Approved
0.7841	Intermediate Similarity	NPD7228	Approved
0.7818	Intermediate Similarity	NPD7390	Discontinued
0.7798	Intermediate Similarity	NPD3226	Approved
0.7784	Intermediate Similarity	NPD5403	Approved
0.7778	Intermediate Similarity	NPD2346	Discontinued
0.7764	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7747	Intermediate Similarity	NPD8150	Discontinued
0.7744	Intermediate Similarity	NPD4628	Phase 3
0.774	Intermediate Similarity	NPD3751	Discontinued
0.7736	Intermediate Similarity	NPD943	Approved
0.7714	Intermediate Similarity	NPD3787	Discontinued
0.7707	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD2800	Approved
0.7672	Intermediate Similarity	NPD6778	Approved
0.7672	Intermediate Similarity	NPD6776	Approved
0.7672	Intermediate Similarity	NPD6777	Approved
0.7672	Intermediate Similarity	NPD6779	Approved
0.7672	Intermediate Similarity	NPD6781	Approved
0.7672	Intermediate Similarity	NPD6780	Approved
0.7672	Intermediate Similarity	NPD6782	Approved
0.767	Intermediate Similarity	NPD3926	Phase 2
0.7665	Intermediate Similarity	NPD5401	Approved
0.7665	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD37	Approved
0.7658	Intermediate Similarity	NPD4625	Phase 3
0.7658	Intermediate Similarity	NPD3027	Phase 3
0.7657	Intermediate Similarity	NPD7199	Phase 2
0.7654	Intermediate Similarity	NPD3748	Approved
0.7644	Intermediate Similarity	NPD7435	Discontinued
0.7643	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD4965	Approved
0.763	Intermediate Similarity	NPD4967	Phase 2
0.763	Intermediate Similarity	NPD4966	Approved
0.7629	Intermediate Similarity	NPD8151	Discontinued
0.7614	Intermediate Similarity	NPD5710	Approved
0.7614	Intermediate Similarity	NPD5711	Approved
0.7607	Intermediate Similarity	NPD1551	Phase 2
0.7607	Intermediate Similarity	NPD2935	Discontinued
0.7588	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD7685	Pre-registration
0.7552	Intermediate Similarity	NPD7696	Phase 3
0.7552	Intermediate Similarity	NPD7697	Approved
0.7552	Intermediate Similarity	NPD7698	Approved
0.7551	Intermediate Similarity	NPD7783	Phase 2
0.7551	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7870	Phase 2
0.7513	Intermediate Similarity	NPD7871	Phase 2
0.75	Intermediate Similarity	NPD6823	Phase 2
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4363	Phase 3
0.75	Intermediate Similarity	NPD4360	Phase 2
0.7487	Intermediate Similarity	NPD7701	Phase 2
0.7471	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD920	Approved
0.747	Intermediate Similarity	NPD6674	Discontinued
0.7469	Intermediate Similarity	NPD230	Phase 1
0.7459	Intermediate Similarity	NPD8434	Phase 2
0.7456	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7584	Approved
0.7427	Intermediate Similarity	NPD1653	Approved
0.7423	Intermediate Similarity	NPD6651	Approved
0.7421	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD7874	Approved
0.7411	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6535	Approved
0.7407	Intermediate Similarity	NPD6534	Approved
0.7403	Intermediate Similarity	NPD7286	Phase 2
0.7384	Intermediate Similarity	NPD7458	Discontinued
0.7382	Intermediate Similarity	NPD7699	Phase 2
0.7382	Intermediate Similarity	NPD7700	Phase 2
0.7377	Intermediate Similarity	NPD7240	Approved
0.7375	Intermediate Similarity	NPD4908	Phase 1
0.7374	Intermediate Similarity	NPD7801	Approved
0.7365	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1243	Approved
0.7362	Intermediate Similarity	NPD447	Suspended
0.7353	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2799	Discontinued
0.7322	Intermediate Similarity	NPD5953	Discontinued
0.7318	Intermediate Similarity	NPD7229	Phase 3
0.7294	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD5408	Approved
0.7289	Intermediate Similarity	NPD5404	Approved
0.7289	Intermediate Similarity	NPD5405	Approved
0.7289	Intermediate Similarity	NPD5406	Approved
0.7284	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2313	Discontinued
0.7278	Intermediate Similarity	NPD6190	Approved
0.7268	Intermediate Similarity	NPD2494	Approved
0.7268	Intermediate Similarity	NPD2493	Approved
0.7263	Intermediate Similarity	NPD8127	Discontinued
0.7256	Intermediate Similarity	NPD5124	Phase 1
0.7256	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1933	Approved
0.7254	Intermediate Similarity	NPD8285	Discontinued
0.7246	Intermediate Similarity	NPD2344	Approved
0.7245	Intermediate Similarity	NPD8319	Approved
0.7245	Intermediate Similarity	NPD8320	Phase 1
0.7229	Intermediate Similarity	NPD7033	Discontinued
0.722	Intermediate Similarity	NPD7907	Approved
0.7219	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD8455	Phase 2
0.7205	Intermediate Similarity	NPD9494	Approved
0.72	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4060	Phase 1
0.7179	Intermediate Similarity	NPD3452	Approved
0.7179	Intermediate Similarity	NPD3450	Approved
0.717	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD4749	Approved
0.7159	Intermediate Similarity	NPD6844	Discontinued
0.7158	Intermediate Similarity	NPD7177	Discontinued
0.7157	Intermediate Similarity	NPD4582	Approved
0.7157	Intermediate Similarity	NPD4583	Approved
0.7152	Intermediate Similarity	NPD1201	Approved
0.7152	Intermediate Similarity	NPD1610	Phase 2
0.7152	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4308	Phase 3
0.7122	Intermediate Similarity	NPD4665	Approved
0.7122	Intermediate Similarity	NPD4111	Phase 1
0.7119	Intermediate Similarity	NPD5761	Phase 2
0.7119	Intermediate Similarity	NPD5760	Phase 2
0.7118	Intermediate Similarity	NPD8166	Discontinued
0.7118	Intermediate Similarity	NPD7003	Approved
0.711	Intermediate Similarity	NPD6273	Approved

Structure

CID218226 OpenBabel06191716012D 36 39 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 33 2 0 0 0 0 25 21 1 6 0 0 0 25 35 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3012485
ChEMBL	CHEMBL511455
ZINC

Physicochemical Properties

Molecular Weight:	490.24
ALogP:	2.8482
MLogP:	4.1
XLogP:	4.274
# Rotatable Bonds:	14
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	36

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