NPASS Natural Product

Natural Product: NPC205389

Natural Product ID:	NPC205389
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C38H42O12
Standard InCHIKey:	AFMHEYMQXCMVEC-QIJZGEMRSA-N
Standard InCHI:	InChI=1S/C38H42O12/c1-21-18-19-36(5,6)32(43)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-33(47-23(3)39)37(7,46)20-38(27,31(21)42)50-24(4)40/h8-19,21,27-30,33,41,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,33+,37+,38+/m0/s1
Canonical SMILES:	CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)O)OC(=O)C)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
NPO3099	Euphorbia esula	Species	Euphorbiaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	14500	nM	27246615

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 NPC205389 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	214
0.1-0.2	808
0.2-0.3	1749
0.3-0.4	3351
0.4-0.5	6437
0.5-0.6	8716
0.6-0.7	8234
0.7-0.8	1119
0.8-0.85	185
0.85-0.9	41
0.9-0.95	27
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9857	High Similarity	NPC232583
0.9857	High Similarity	NPC25484
0.971	High Similarity	NPC45307
0.965	High Similarity	NPC477100
0.965	High Similarity	NPC477098
0.9565	High Similarity	NPC475413
0.9565	High Similarity	NPC474303
0.9565	High Similarity	NPC473497
0.9493	High Similarity	NPC475660
0.9441	High Similarity	NPC477097
0.9441	High Similarity	NPC477101
0.9441	High Similarity	NPC477099
0.9429	High Similarity	NPC82467
0.9424	High Similarity	NPC242355
0.942	High Similarity	NPC272523
0.942	High Similarity	NPC325805
0.9366	High Similarity	NPC170668
0.9366	High Similarity	NPC477095
0.9348	High Similarity	NPC86772
0.9281	High Similarity	NPC473301
0.9275	High Similarity	NPC194769
0.9275	High Similarity	NPC285221
0.9203	High Similarity	NPC265459
0.9203	High Similarity	NPC290833
0.9203	High Similarity	NPC475262
0.9203	High Similarity	NPC79699
0.9155	High Similarity	NPC477094
0.9155	High Similarity	NPC477096
0.9143	High Similarity	NPC276652
0.913	High Similarity	NPC153617
0.913	High Similarity	NPC472250
0.9065	High Similarity	NPC472247
0.9058	High Similarity	NPC472248
0.9021	High Similarity	NPC153214
0.9014	High Similarity	NPC473654
0.8993	High Similarity	NPC311492
0.8993	High Similarity	NPC28836
0.8986	High Similarity	NPC239358
0.8986	High Similarity	NPC233860
0.8947	High Similarity	NPC55744
0.8936	High Similarity	NPC27721
0.8929	High Similarity	NPC270364
0.8929	High Similarity	NPC200154
0.8881	High Similarity	NPC187566
0.8865	High Similarity	NPC202729
0.8857	High Similarity	NPC477368
0.8849	High Similarity	NPC233692
0.8841	High Similarity	NPC272946
0.8811	High Similarity	NPC251294
0.8794	High Similarity	NPC232888
0.8794	High Similarity	NPC477367
0.8786	High Similarity	NPC477364
0.8784	High Similarity	NPC125033
0.8767	High Similarity	NPC134131
0.8767	High Similarity	NPC25043
0.8742	High Similarity	NPC70344
0.8732	High Similarity	NPC477358
0.8618	High Similarity	NPC106895
0.8611	High Similarity	NPC53361
0.8611	High Similarity	NPC121268
0.86	High Similarity	NPC51602
0.86	High Similarity	NPC471103
0.8592	High Similarity	NPC477359
0.8571	High Similarity	NPC42234
0.8571	High Similarity	NPC475508
0.8553	High Similarity	NPC282239
0.8553	High Similarity	NPC21410
0.8553	High Similarity	NPC469456
0.8553	High Similarity	NPC473670
0.8542	High Similarity	NPC205305
0.8542	High Similarity	NPC327511
0.8533	High Similarity	NPC7095
0.8531	High Similarity	NPC149401
0.8531	High Similarity	NPC279637
0.8514	High Similarity	NPC127857
0.8503	High Similarity	NPC95449
0.8497	Intermediate Similarity	NPC11410
0.8497	Intermediate Similarity	NPC217091
0.8487	Intermediate Similarity	NPC472022
0.8487	Intermediate Similarity	NPC237549
0.8487	Intermediate Similarity	NPC304876
0.8487	Intermediate Similarity	NPC158333
0.8487	Intermediate Similarity	NPC1173
0.8487	Intermediate Similarity	NPC257213
0.8487	Intermediate Similarity	NPC472005
0.8487	Intermediate Similarity	NPC473414
0.8487	Intermediate Similarity	NPC265395
0.8487	Intermediate Similarity	NPC249471
0.8487	Intermediate Similarity	NPC472030
0.8487	Intermediate Similarity	NPC242262
0.8487	Intermediate Similarity	NPC256142
0.8467	Intermediate Similarity	NPC250046
0.8467	Intermediate Similarity	NPC60509
0.8467	Intermediate Similarity	NPC81698
0.8462	Intermediate Similarity	NPC298547
0.8462	Intermediate Similarity	NPC134937
0.8462	Intermediate Similarity	NPC324898
0.8451	Intermediate Similarity	NPC477360
0.8442	Intermediate Similarity	NPC472393
0.8435	Intermediate Similarity	NPC475135
0.8435	Intermediate Similarity	NPC182869
0.8431	Intermediate Similarity	NPC114410
0.8431	Intermediate Similarity	NPC26033
0.8431	Intermediate Similarity	NPC251139
0.8431	Intermediate Similarity	NPC472549
0.8431	Intermediate Similarity	NPC112523
0.8431	Intermediate Similarity	NPC228204
0.8429	Intermediate Similarity	NPC472707
0.8411	Intermediate Similarity	NPC165260
0.8411	Intermediate Similarity	NPC112216
0.8411	Intermediate Similarity	NPC161239
0.8411	Intermediate Similarity	NPC198455
0.8387	Intermediate Similarity	NPC471102
0.8366	Intermediate Similarity	NPC219419
0.8366	Intermediate Similarity	NPC77719
0.8357	Intermediate Similarity	NPC472706
0.8355	Intermediate Similarity	NPC101043
0.8355	Intermediate Similarity	NPC306799
0.8333	Intermediate Similarity	NPC312393
0.8333	Intermediate Similarity	NPC477737
0.8323	Intermediate Similarity	NPC469771
0.8313	Intermediate Similarity	NPC40138
0.8312	Intermediate Similarity	NPC155329
0.8312	Intermediate Similarity	NPC259144
0.8312	Intermediate Similarity	NPC114357
0.8311	Intermediate Similarity	NPC192658
0.8311	Intermediate Similarity	NPC63737
0.831	Intermediate Similarity	NPC122504
0.831	Intermediate Similarity	NPC475452
0.831	Intermediate Similarity	NPC475671
0.831	Intermediate Similarity	NPC3450
0.8301	Intermediate Similarity	NPC138641
0.8301	Intermediate Similarity	NPC469648
0.8301	Intermediate Similarity	NPC469647
0.8301	Intermediate Similarity	NPC477905
0.8301	Intermediate Similarity	NPC22571
0.8301	Intermediate Similarity	NPC283875
0.8301	Intermediate Similarity	NPC472548
0.8299	Intermediate Similarity	NPC87934
0.8299	Intermediate Similarity	NPC473440
0.8299	Intermediate Similarity	NPC162613
0.8298	Intermediate Similarity	NPC477370
0.8289	Intermediate Similarity	NPC470245
0.8289	Intermediate Similarity	NPC473214
0.8289	Intermediate Similarity	NPC254558
0.8286	Intermediate Similarity	NPC477363
0.8286	Intermediate Similarity	NPC477366
0.8278	Intermediate Similarity	NPC327031
0.8267	Intermediate Similarity	NPC471100
0.8267	Intermediate Similarity	NPC471107
0.8267	Intermediate Similarity	NPC471162
0.8247	Intermediate Similarity	NPC134685
0.8247	Intermediate Similarity	NPC11588
0.8247	Intermediate Similarity	NPC229545
0.8247	Intermediate Similarity	NPC248265
0.8243	Intermediate Similarity	NPC266374
0.8239	Intermediate Similarity	NPC37968
0.8235	Intermediate Similarity	NPC470153
0.8231	Intermediate Similarity	NPC9905
0.8227	Intermediate Similarity	NPC477365
0.8224	Intermediate Similarity	NPC476975
0.8224	Intermediate Similarity	NPC473215
0.8219	Intermediate Similarity	NPC52523
0.8219	Intermediate Similarity	NPC217673
0.8212	Intermediate Similarity	NPC478263
0.82	Intermediate Similarity	NPC34943
0.8194	Intermediate Similarity	NPC473632
0.8194	Intermediate Similarity	NPC132599
0.8194	Intermediate Similarity	NPC469730
0.8194	Intermediate Similarity	NPC473611
0.8188	Intermediate Similarity	NPC472546
0.8182	Intermediate Similarity	NPC145649
0.8182	Intermediate Similarity	NPC233581
0.8176	Intermediate Similarity	NPC66193
0.817	Intermediate Similarity	NPC91730
0.8165	Intermediate Similarity	NPC329997
0.8156	Intermediate Similarity	NPC476033
0.8146	Intermediate Similarity	NPC122491
0.8146	Intermediate Similarity	NPC32
0.8146	Intermediate Similarity	NPC277053
0.8146	Intermediate Similarity	NPC301946
0.8146	Intermediate Similarity	NPC478264
0.8143	Intermediate Similarity	NPC8990
0.8143	Intermediate Similarity	NPC477362
0.8143	Intermediate Similarity	NPC472704
0.8137	Intermediate Similarity	NPC161151
0.8133	Intermediate Similarity	NPC191387
0.8133	Intermediate Similarity	NPC131966
0.8125	Intermediate Similarity	NPC471134
0.8117	Intermediate Similarity	NPC96308
0.8117	Intermediate Similarity	NPC472398
0.8117	Intermediate Similarity	NPC197037
0.8113	Intermediate Similarity	NPC477188
0.8113	Intermediate Similarity	NPC43304
0.8113	Intermediate Similarity	NPC477190
0.8105	Intermediate Similarity	NPC76103
0.8099	Intermediate Similarity	NPC477357
0.8092	Intermediate Similarity	NPC20255
0.8092	Intermediate Similarity	NPC473602
0.8092	Intermediate Similarity	NPC240115

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC205389 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	707
0.2-0.3	1490
0.3-0.4	2667
0.4-0.5	2414
0.5-0.6	1189
0.6-0.7	423
0.7-0.8	43
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8323	Intermediate Similarity	NPD7799	Discontinued
0.8267	Intermediate Similarity	NPD7236	Approved
0.8138	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD7239	Suspended
0.7724	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7058	Phase 2
0.7654	Intermediate Similarity	NPD7057	Phase 3
0.7588	Intermediate Similarity	NPD8368	Discontinued
0.7558	Intermediate Similarity	NPD8407	Phase 2
0.7485	Intermediate Similarity	NPD7685	Pre-registration
0.7471	Intermediate Similarity	NPD8434	Phase 2
0.7436	Intermediate Similarity	NPD4628	Phase 3
0.7386	Intermediate Similarity	NPD8435	Approved
0.7346	Intermediate Similarity	NPD6599	Discontinued
0.7317	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD2629	Approved
0.7289	Intermediate Similarity	NPD7075	Discontinued
0.7288	Intermediate Similarity	NPD8360	Approved
0.7288	Intermediate Similarity	NPD8361	Approved
0.7273	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD7961	Discontinued
0.7219	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6799	Approved
0.7183	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8150	Discontinued
0.717	Intermediate Similarity	NPD6190	Approved
0.7152	Intermediate Similarity	NPD6801	Discontinued
0.7143	Intermediate Similarity	NPD8485	Approved
0.7133	Intermediate Similarity	NPD4198	Discontinued
0.7133	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6085	Phase 2
0.7108	Intermediate Similarity	NPD5760	Phase 2
0.7108	Intermediate Similarity	NPD5761	Phase 2
0.7103	Intermediate Similarity	NPD7741	Discontinued
0.7101	Intermediate Similarity	NPD6685	Approved
0.7086	Intermediate Similarity	NPD6764	Approved
0.7086	Intermediate Similarity	NPD6765	Approved
0.7066	Intermediate Similarity	NPD5402	Approved
0.7055	Intermediate Similarity	NPD5403	Approved
0.7037	Intermediate Similarity	NPD5401	Approved
0.7037	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6355	Discontinued
0.7027	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD3817	Phase 2
0.6959	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.695	Remote Similarity	NPD2067	Discontinued
0.6928	Remote Similarity	NPD4380	Phase 2
0.6927	Remote Similarity	NPD6785	Approved
0.6927	Remote Similarity	NPD6784	Approved
0.6918	Remote Similarity	NPD5762	Approved
0.6918	Remote Similarity	NPD5763	Approved
0.6914	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD5647	Approved
0.6906	Remote Similarity	NPD5048	Discontinued
0.6905	Remote Similarity	NPD7819	Suspended
0.689	Remote Similarity	NPD6273	Approved
0.6884	Remote Similarity	NPD5765	Approved
0.6879	Remote Similarity	NPD2182	Approved
0.6853	Remote Similarity	NPD6912	Phase 3
0.6842	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD3764	Approved
0.6835	Remote Similarity	NPD1237	Approved
0.6824	Remote Similarity	NPD3882	Suspended
0.6813	Remote Similarity	NPD6002	Phase 3
0.6813	Remote Similarity	NPD6005	Phase 3
0.6813	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6004	Phase 3
0.6813	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD8462	Phase 1
0.68	Remote Similarity	NPD6287	Discontinued
0.6792	Remote Similarity	NPD7033	Discontinued
0.6792	Remote Similarity	NPD7305	Phase 1
0.6784	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD7008	Discontinued
0.6772	Remote Similarity	NPD6653	Approved
0.6763	Remote Similarity	NPD8127	Discontinued
0.6763	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6319	Approved
0.675	Remote Similarity	NPD7137	Phase 2
0.6727	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD8313	Approved
0.6722	Remote Similarity	NPD8312	Approved
0.6702	Remote Similarity	NPD8320	Phase 1
0.6702	Remote Similarity	NPD8319	Approved
0.669	Remote Similarity	NPD7094	Approved
0.669	Remote Similarity	NPD6858	Approved
0.6689	Remote Similarity	NPD4807	Approved
0.6689	Remote Similarity	NPD4806	Approved
0.6687	Remote Similarity	NPD2575	Approved
0.6687	Remote Similarity	NPD2799	Discontinued
0.6667	Remote Similarity	NPD1238	Approved
0.6667	Remote Similarity	NPD5305	Approved
0.6667	Remote Similarity	NPD7808	Phase 3
0.6667	Remote Similarity	NPD7458	Discontinued
0.6667	Remote Similarity	NPD3818	Discontinued
0.6667	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5125	Phase 3
0.6667	Remote Similarity	NPD5306	Approved
0.6667	Remote Similarity	NPD5126	Approved
0.6648	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6166	Phase 2
0.6646	Remote Similarity	NPD3887	Approved
0.6646	Remote Similarity	NPD2354	Approved
0.6644	Remote Similarity	NPD9545	Approved
0.6643	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD1930	Approved
0.6643	Remote Similarity	NPD6647	Phase 2
0.6643	Remote Similarity	NPD1929	Approved
0.6643	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD2313	Discontinued
0.6623	Remote Similarity	NPD4136	Approved
0.6623	Remote Similarity	NPD4135	Approved
0.6623	Remote Similarity	NPD4106	Approved
0.6611	Remote Similarity	NPD7251	Discontinued
0.661	Remote Similarity	NPD7473	Discontinued
0.6605	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD230	Phase 1
0.6603	Remote Similarity	NPD6832	Phase 2
0.6599	Remote Similarity	NPD5951	Approved
0.6596	Remote Similarity	NPD164	Approved
0.6591	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD7411	Suspended
0.6582	Remote Similarity	NPD6233	Phase 2
0.6568	Remote Similarity	NPD3226	Approved
0.6568	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7497	Discontinued
0.6562	Remote Similarity	NPD7435	Discontinued
0.6561	Remote Similarity	NPD7699	Phase 2
0.6561	Remote Similarity	NPD7095	Approved
0.6561	Remote Similarity	NPD7700	Phase 2
0.6558	Remote Similarity	NPD5667	Approved
0.6556	Remote Similarity	NPD6797	Phase 2
0.6552	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.655	Remote Similarity	NPD1934	Approved
0.6543	Remote Similarity	NPD2796	Approved
0.6538	Remote Similarity	NPD5204	Approved
0.6536	Remote Similarity	NPD1608	Approved
0.6519	Remote Similarity	NPD6798	Discontinued
0.6516	Remote Similarity	NPD6362	Approved
0.6514	Remote Similarity	NPD5494	Approved
0.6512	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD8297	Approved
0.6503	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD2346	Discontinued
0.65	Remote Similarity	NPD8404	Phase 2
0.65	Remote Similarity	NPD7074	Phase 3
0.649	Remote Similarity	NPD4102	Approved
0.649	Remote Similarity	NPD4105	Approved
0.6489	Remote Similarity	NPD6534	Approved
0.6489	Remote Similarity	NPD6535	Approved
0.6485	Remote Similarity	NPD8166	Discontinued
0.6485	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD1510	Phase 2
0.648	Remote Similarity	NPD3751	Discontinued
0.6478	Remote Similarity	NPD6663	Approved
0.6477	Remote Similarity	NPD7199	Phase 2
0.6475	Remote Similarity	NPD9495	Approved
0.6474	Remote Similarity	NPD2798	Approved
0.6471	Remote Similarity	NPD7492	Approved
0.6463	Remote Similarity	NPD4534	Discontinued
0.6463	Remote Similarity	NPD1549	Phase 2
0.6463	Remote Similarity	NPD5958	Discontinued
0.6461	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD1876	Approved
0.6452	Remote Similarity	NPD7736	Approved
0.6452	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.645	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD7874	Approved
0.6447	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD7054	Approved
0.6442	Remote Similarity	NPD2935	Discontinued
0.6441	Remote Similarity	NPD6232	Discontinued
0.6441	Remote Similarity	NPD3787	Discontinued
0.6438	Remote Similarity	NPD1240	Approved
0.6437	Remote Similarity	NPD7768	Phase 2
0.6433	Remote Similarity	NPD3664	Approved
0.6433	Remote Similarity	NPD5736	Approved
0.6433	Remote Similarity	NPD3661	Approved
0.6433	Remote Similarity	NPD3663	Approved
0.6433	Remote Similarity	NPD3662	Phase 3
0.6429	Remote Similarity	NPD6616	Approved
0.6429	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD2533	Approved
0.6429	Remote Similarity	NPD2066	Phase 3
0.6429	Remote Similarity	NPD6559	Discontinued
0.6429	Remote Similarity	NPD3972	Approved
0.6429	Remote Similarity	NPD2532	Approved

Structure

CID205389 OpenBabel06191715592D 50 53 0 0 1 0 0 0 0 0999 V2000 -0.1267 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 3.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 4.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 4.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9395 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1049 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9395 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -3.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -3.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1049 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 3.2509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2509 0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.7079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1817 2.3201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3201 0.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9323 1.3893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4585 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -0.1507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1546 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7079 1.3893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3019 -2.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 3.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 2.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 2.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 3.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 1.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 2 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 1 1 1 0 0 0 21 31 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 39 2 0 0 0 0 23 47 1 0 0 0 0 24 40 2 0 0 0 0 24 50 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 38 1 1 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 41 1 6 0 0 0 29 48 1 6 0 0 0 30 49 1 1 0 0 0 31 38 1 0 0 0 0 31 42 2 0 0 0 0 32 36 1 0 0 0 0 32 43 2 0 0 0 0 33 37 1 1 0 0 0 33 47 1 0 0 0 0 34 44 2 0 0 0 0 34 48 1 0 0 0 0 35 45 2 0 0 0 0 35 49 1 0 0 0 0 37 7 1 1 0 0 0 37 46 1 0 0 0 0 38 50 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3814254
ZINC

Physicochemical Properties

Molecular Weight:	690.27
ALogP:	-0.2864
MLogP:	4.32
XLogP:	6.405
# Rotatable Bonds:	18
Polar Surface Area:	179.8
# H-Bond Aceptor:	12
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	50

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