NPASS Natural Product

Natural Product: NPC470344

Natural Product ID:	NPC470344
Common Name:	n.a.
IUPAC Name:
Synonyms:	Rel-Myrtucommulone J
Molecular Formula:	C38H52O9
Standard InCHIKey:	AAAZHHFCYMSXNC-DGFBKQBBSA-N
Standard InCHI:	InChI=1S/C38H52O9/c1-16(2)19(22-29(41)35(9,10)31(43)36(11,12)30(22)42)21-25(40)23(24(39)17(3)4)27-20-18(15-33(5,6)46-27)28-34(7,8)32(44)37(13,14)38(28,45)47-26(20)21/h16-19,28,40-41,45H,15H2,1-14H3/t18-,19-,28+,38+/m1/s1
Canonical SMILES:	CC([C@@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)c1c2O[C@@]3(O)[C@@H]([C@H]4c2c(c(c1O)C(=O)C(C)C)OC(C4)(C)C)C(C(=O)C3(C)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
NPO4570	Myrtus communis	Species	Myrtaceae	Eukaryota	Leaves			PMID[22276775]

Biological Activity

Activity Type	# Activity
IC50	3
MIC	1
Others	1

Activity Type	# Activity
Cell Line	3
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	380	nM	23805957
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	3000	nM	PubChem BioAssay data set
NPT25	Cell Line	MT4	Homo sapiens	IC50	=	2100	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	4000	nM	19368377
NPT2	Others	Unspecified		Ratio	=	35		8254357

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 NPC470344 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	319
0.1-0.2	1342
0.2-0.3	2469
0.3-0.4	5395
0.4-0.5	8073
0.5-0.6	4595
0.6-0.7	4957
0.7-0.8	3579
0.8-0.85	144
0.85-0.9	16
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8961	High Similarity	NPC473770
0.8961	High Similarity	NPC475131
0.8961	High Similarity	NPC473509
0.8675	High Similarity	NPC111201
0.8618	High Similarity	NPC321629
0.8618	High Similarity	NPC326193
0.8618	High Similarity	NPC323884
0.8618	High Similarity	NPC321148
0.8609	High Similarity	NPC82920
0.8609	High Similarity	NPC469818
0.8609	High Similarity	NPC289660
0.8609	High Similarity	NPC164697
0.8553	High Similarity	NPC316911
0.8553	High Similarity	NPC316560
0.8543	High Similarity	NPC270913
0.8535	High Similarity	NPC476162
0.8477	Intermediate Similarity	NPC54820
0.8477	Intermediate Similarity	NPC180501
0.8477	Intermediate Similarity	NPC268178
0.8467	Intermediate Similarity	NPC470983
0.8467	Intermediate Similarity	NPC470982
0.8387	Intermediate Similarity	NPC470674
0.8387	Intermediate Similarity	NPC71184
0.8387	Intermediate Similarity	NPC206212
0.8387	Intermediate Similarity	NPC117716
0.8387	Intermediate Similarity	NPC470673
0.8366	Intermediate Similarity	NPC477272
0.8333	Intermediate Similarity	NPC473135
0.8333	Intermediate Similarity	NPC470676
0.8333	Intermediate Similarity	NPC473132
0.8258	Intermediate Similarity	NPC325346
0.8258	Intermediate Similarity	NPC470636
0.8258	Intermediate Similarity	NPC226942
0.8258	Intermediate Similarity	NPC96791
0.825	Intermediate Similarity	NPC470353
0.8235	Intermediate Similarity	NPC474487
0.8235	Intermediate Similarity	NPC474504
0.8235	Intermediate Similarity	NPC470672
0.8235	Intermediate Similarity	NPC470671
0.8228	Intermediate Similarity	NPC472345
0.8217	Intermediate Similarity	NPC82534
0.821	Intermediate Similarity	NPC470352
0.821	Intermediate Similarity	NPC470354
0.8205	Intermediate Similarity	NPC5990
0.8204	Intermediate Similarity	NPC292233
0.8194	Intermediate Similarity	NPC157497
0.8194	Intermediate Similarity	NPC285659
0.8194	Intermediate Similarity	NPC81337
0.8193	Intermediate Similarity	NPC189689
0.8187	Intermediate Similarity	NPC305965
0.8187	Intermediate Similarity	NPC477673
0.8187	Intermediate Similarity	NPC477672
0.8182	Intermediate Similarity	NPC241975
0.8182	Intermediate Similarity	NPC472343
0.8182	Intermediate Similarity	NPC240305
0.8182	Intermediate Similarity	NPC19476
0.8176	Intermediate Similarity	NPC471114
0.8176	Intermediate Similarity	NPC473016
0.8176	Intermediate Similarity	NPC73203
0.8171	Intermediate Similarity	NPC286422
0.817	Intermediate Similarity	NPC322301
0.817	Intermediate Similarity	NPC255801
0.8165	Intermediate Similarity	NPC304351
0.8165	Intermediate Similarity	NPC474108
0.8165	Intermediate Similarity	NPC177995
0.8165	Intermediate Similarity	NPC245757
0.8155	Intermediate Similarity	NPC476216
0.8155	Intermediate Similarity	NPC41598
0.8148	Intermediate Similarity	NPC477687
0.8148	Intermediate Similarity	NPC477671
0.8141	Intermediate Similarity	NPC266725
0.8125	Intermediate Similarity	NPC476509
0.8125	Intermediate Similarity	NPC471115
0.8125	Intermediate Similarity	NPC29777
0.8117	Intermediate Similarity	NPC183639
0.8117	Intermediate Similarity	NPC199458
0.8117	Intermediate Similarity	NPC248995
0.8117	Intermediate Similarity	NPC254168
0.8117	Intermediate Similarity	NPC272844
0.8117	Intermediate Similarity	NPC477056
0.8117	Intermediate Similarity	NPC470083
0.8117	Intermediate Similarity	NPC477055
0.8117	Intermediate Similarity	NPC219584
0.8113	Intermediate Similarity	NPC145467
0.811	Intermediate Similarity	NPC125969
0.8101	Intermediate Similarity	NPC477955
0.8089	Intermediate Similarity	NPC251182
0.8089	Intermediate Similarity	NPC11700
0.8089	Intermediate Similarity	NPC112749
0.8089	Intermediate Similarity	NPC219915
0.8089	Intermediate Similarity	NPC172182
0.8089	Intermediate Similarity	NPC262935
0.8086	Intermediate Similarity	NPC477669
0.8084	Intermediate Similarity	NPC473908
0.8077	Intermediate Similarity	NPC470555
0.8075	Intermediate Similarity	NPC209142
0.8075	Intermediate Similarity	NPC178484
0.8075	Intermediate Similarity	NPC470675
0.8075	Intermediate Similarity	NPC473131
0.8075	Intermediate Similarity	NPC312549
0.8072	Intermediate Similarity	NPC473022
0.8072	Intermediate Similarity	NPC475106
0.8067	Intermediate Similarity	NPC279566
0.8063	Intermediate Similarity	NPC469932
0.8061	Intermediate Similarity	NPC172687
0.8052	Intermediate Similarity	NPC138047
0.8052	Intermediate Similarity	NPC474624
0.8052	Intermediate Similarity	NPC131782
0.805	Intermediate Similarity	NPC300988
0.805	Intermediate Similarity	NPC308200
0.805	Intermediate Similarity	NPC10990
0.805	Intermediate Similarity	NPC140120
0.8049	Intermediate Similarity	NPC1796
0.8049	Intermediate Similarity	NPC161650
0.8047	Intermediate Similarity	NPC47634
0.8047	Intermediate Similarity	NPC476146
0.8047	Intermediate Similarity	NPC55422
0.8047	Intermediate Similarity	NPC75141
0.8047	Intermediate Similarity	NPC40089
0.8047	Intermediate Similarity	NPC158329
0.8039	Intermediate Similarity	NPC101752
0.8038	Intermediate Similarity	NPC271288
0.8038	Intermediate Similarity	NPC472447
0.8038	Intermediate Similarity	NPC472446
0.8036	Intermediate Similarity	NPC476056
0.8035	Intermediate Similarity	NPC120102
0.8035	Intermediate Similarity	NPC121888
0.8025	Intermediate Similarity	NPC472344
0.8025	Intermediate Similarity	NPC144499
0.8025	Intermediate Similarity	NPC276565
0.8025	Intermediate Similarity	NPC204469
0.8024	Intermediate Similarity	NPC131578
0.8024	Intermediate Similarity	NPC319200
0.8024	Intermediate Similarity	NPC187491
0.8023	Intermediate Similarity	NPC101991
0.8013	Intermediate Similarity	NPC221173
0.8012	Intermediate Similarity	NPC474276
0.8012	Intermediate Similarity	NPC147363
0.8012	Intermediate Similarity	NPC476139
0.8012	Intermediate Similarity	NPC61382
0.8012	Intermediate Similarity	NPC17105
0.8012	Intermediate Similarity	NPC73899
0.8012	Intermediate Similarity	NPC150928
0.8012	Intermediate Similarity	NPC188403
0.8012	Intermediate Similarity	NPC472346
0.8012	Intermediate Similarity	NPC103816
0.8	Intermediate Similarity	NPC474373
0.8	Intermediate Similarity	NPC51247
0.8	Intermediate Similarity	NPC472617
0.8	Intermediate Similarity	NPC39195
0.8	Intermediate Similarity	NPC264932
0.8	Intermediate Similarity	NPC208303
0.8	Intermediate Similarity	NPC477670
0.8	Intermediate Similarity	NPC186628
0.8	Intermediate Similarity	NPC469933
0.8	Intermediate Similarity	NPC470668
0.8	Intermediate Similarity	NPC311574
0.8	Intermediate Similarity	NPC470669
0.8	Intermediate Similarity	NPC161864
0.8	Intermediate Similarity	NPC131130
0.7988	Intermediate Similarity	NPC477674
0.7988	Intermediate Similarity	NPC56049
0.7988	Intermediate Similarity	NPC192587
0.7988	Intermediate Similarity	NPC193222
0.7988	Intermediate Similarity	NPC4547
0.7988	Intermediate Similarity	NPC474386
0.7988	Intermediate Similarity	NPC54830
0.7988	Intermediate Similarity	NPC477675
0.7987	Intermediate Similarity	NPC475553
0.7987	Intermediate Similarity	NPC470910
0.7987	Intermediate Similarity	NPC329678
0.7987	Intermediate Similarity	NPC470989
0.7987	Intermediate Similarity	NPC470985
0.7987	Intermediate Similarity	NPC127059
0.7987	Intermediate Similarity	NPC285630
0.7987	Intermediate Similarity	NPC164894
0.7987	Intermediate Similarity	NPC181388
0.7977	Intermediate Similarity	NPC233978
0.7976	Intermediate Similarity	NPC475979
0.7976	Intermediate Similarity	NPC473010
0.7975	Intermediate Similarity	NPC109812
0.7975	Intermediate Similarity	NPC166138
0.7975	Intermediate Similarity	NPC473813
0.7975	Intermediate Similarity	NPC38219
0.7975	Intermediate Similarity	NPC473812
0.7975	Intermediate Similarity	NPC106985
0.7975	Intermediate Similarity	NPC131043
0.7975	Intermediate Similarity	NPC198459
0.7975	Intermediate Similarity	NPC307895
0.7975	Intermediate Similarity	NPC18886
0.7975	Intermediate Similarity	NPC470553
0.7975	Intermediate Similarity	NPC313039
0.7975	Intermediate Similarity	NPC473976
0.7975	Intermediate Similarity	NPC472799
0.7975	Intermediate Similarity	NPC18585
0.7965	Intermediate Similarity	NPC294149
0.7964	Intermediate Similarity	NPC94796
0.7963	Intermediate Similarity	NPC325429
0.7963	Intermediate Similarity	NPC81474
0.7962	Intermediate Similarity	NPC476508

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470344 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	319
0.1-0.2	1043
0.2-0.3	1998
0.3-0.4	2758
0.4-0.5	1995
0.5-0.6	731
0.6-0.7	248
0.7-0.8	66
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8543	High Similarity	NPD2800	Approved
0.8514	High Similarity	NPD6651	Approved
0.8037	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD7819	Suspended
0.7733	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD7411	Suspended
0.7619	Intermediate Similarity	NPD7075	Discontinued
0.7593	Intermediate Similarity	NPD2534	Approved
0.7593	Intermediate Similarity	NPD2533	Approved
0.7593	Intermediate Similarity	NPD2532	Approved
0.7588	Intermediate Similarity	NPD6959	Discontinued
0.7562	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD3749	Approved
0.7515	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD4380	Phase 2
0.7456	Intermediate Similarity	NPD7768	Phase 2
0.744	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1549	Phase 2
0.7421	Intermediate Similarity	NPD6099	Approved
0.7421	Intermediate Similarity	NPD6100	Approved
0.7386	Intermediate Similarity	NPD7074	Phase 3
0.7346	Intermediate Similarity	NPD3750	Approved
0.733	Intermediate Similarity	NPD7054	Approved
0.7329	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD5494	Approved
0.7288	Intermediate Similarity	NPD7472	Approved
0.7278	Intermediate Similarity	NPD6801	Discontinued
0.7263	Intermediate Similarity	NPD7808	Phase 3
0.725	Intermediate Similarity	NPD1510	Phase 2
0.7216	Intermediate Similarity	NPD7473	Discontinued
0.7215	Intermediate Similarity	NPD1240	Approved
0.7207	Intermediate Similarity	NPD7251	Discontinued
0.7205	Intermediate Similarity	NPD2796	Approved
0.7178	Intermediate Similarity	NPD1243	Approved
0.7176	Intermediate Similarity	NPD1934	Approved
0.7175	Intermediate Similarity	NPD3818	Discontinued
0.716	Intermediate Similarity	NPD6599	Discontinued
0.7159	Intermediate Similarity	NPD6166	Phase 2
0.7159	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6797	Phase 2
0.7143	Intermediate Similarity	NPD5711	Approved
0.7143	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD5710	Approved
0.7135	Intermediate Similarity	NPD2801	Approved
0.7125	Intermediate Similarity	NPD1607	Approved
0.7111	Intermediate Similarity	NPD6559	Discontinued
0.7108	Intermediate Similarity	NPD1511	Approved
0.7083	Intermediate Similarity	NPD920	Approved
0.7069	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5124	Phase 1
0.7055	Intermediate Similarity	NPD2344	Approved
0.7052	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD3882	Suspended
0.7045	Intermediate Similarity	NPD6232	Discontinued
0.7037	Intermediate Similarity	NPD3748	Approved
0.7035	Intermediate Similarity	NPD1465	Phase 2
0.7035	Intermediate Similarity	NPD5760	Phase 2
0.7035	Intermediate Similarity	NPD5761	Phase 2
0.703	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD1512	Approved
0.7006	Intermediate Similarity	NPD6799	Approved
0.6978	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD5953	Discontinued
0.6952	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7286	Phase 2
0.694	Remote Similarity	NPD8313	Approved
0.694	Remote Similarity	NPD8312	Approved
0.6923	Remote Similarity	NPD7685	Pre-registration
0.6901	Remote Similarity	NPD7458	Discontinued
0.6901	Remote Similarity	NPD3226	Approved
0.6897	Remote Similarity	NPD3817	Phase 2
0.6886	Remote Similarity	NPD2309	Approved
0.6875	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2313	Discontinued
0.6868	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD2346	Discontinued
0.6845	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD2798	Approved
0.6829	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD8434	Phase 2
0.6805	Remote Similarity	NPD7390	Discontinued
0.6798	Remote Similarity	NPD7199	Phase 2
0.6788	Remote Similarity	NPD1551	Phase 2
0.6788	Remote Similarity	NPD2935	Discontinued
0.6784	Remote Similarity	NPD5403	Approved
0.6778	Remote Similarity	NPD2403	Approved
0.6758	Remote Similarity	NPD5844	Phase 1
0.6755	Remote Similarity	NPD4287	Approved
0.6752	Remote Similarity	NPD4749	Approved
0.675	Remote Similarity	NPD4908	Phase 1
0.6747	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD6004	Phase 3
0.6747	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD6005	Phase 3
0.6747	Remote Similarity	NPD6002	Phase 3
0.6726	Remote Similarity	NPD4628	Phase 3
0.6725	Remote Similarity	NPD6273	Approved
0.6722	Remote Similarity	NPD3926	Phase 2
0.6722	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5402	Approved
0.6702	Remote Similarity	NPD4360	Phase 2
0.6702	Remote Similarity	NPD4363	Phase 3
0.6684	Remote Similarity	NPD7697	Approved
0.6684	Remote Similarity	NPD7696	Phase 3
0.6684	Remote Similarity	NPD7698	Approved
0.6683	Remote Similarity	NPD8151	Discontinued
0.6667	Remote Similarity	NPD7584	Approved
0.6667	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7028	Phase 2
0.6667	Remote Similarity	NPD3268	Approved
0.6667	Remote Similarity	NPD5401	Approved
0.6648	Remote Similarity	NPD8455	Phase 2
0.6632	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7033	Discontinued
0.6617	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD7783	Phase 2
0.6612	Remote Similarity	NPD3751	Discontinued
0.6612	Remote Similarity	NPD7228	Approved
0.6612	Remote Similarity	NPD7799	Discontinued
0.6592	Remote Similarity	NPD919	Approved
0.659	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD9717	Approved
0.658	Remote Similarity	NPD4361	Phase 2
0.658	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD7229	Phase 3
0.657	Remote Similarity	NPD8366	Approved
0.6568	Remote Similarity	NPD2654	Approved
0.6566	Remote Similarity	NPD7870	Phase 2
0.6566	Remote Similarity	NPD7871	Phase 2
0.6564	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD1203	Approved
0.6562	Remote Similarity	NPD2797	Approved
0.6561	Remote Similarity	NPD8150	Discontinued
0.6559	Remote Similarity	NPD6104	Discontinued
0.655	Remote Similarity	NPD7701	Phase 2
0.655	Remote Similarity	NPD7236	Approved
0.6543	Remote Similarity	NPD6832	Phase 2
0.6531	Remote Similarity	NPD6779	Approved
0.6531	Remote Similarity	NPD6781	Approved
0.6531	Remote Similarity	NPD6780	Approved
0.6531	Remote Similarity	NPD6782	Approved
0.6531	Remote Similarity	NPD6776	Approved
0.6531	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD6777	Approved
0.6531	Remote Similarity	NPD6778	Approved
0.6529	Remote Similarity	NPD7003	Approved
0.6524	Remote Similarity	NPD8491	Approved
0.6524	Remote Similarity	NPD8032	Phase 2
0.6522	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD422	Phase 1
0.6519	Remote Similarity	NPD1247	Approved
0.6519	Remote Similarity	NPD1610	Phase 2
0.6519	Remote Similarity	NPD8127	Discontinued
0.6517	Remote Similarity	NPD4288	Approved
0.6515	Remote Similarity	NPD7435	Discontinued
0.6513	Remote Similarity	NPD7699	Phase 2
0.6513	Remote Similarity	NPD7700	Phase 2
0.6503	Remote Similarity	NPD4625	Phase 3
0.65	Remote Similarity	NPD6234	Discontinued
0.6497	Remote Similarity	NPD37	Approved
0.6485	Remote Similarity	NPD943	Approved
0.6484	Remote Similarity	NPD3787	Discontinued
0.648	Remote Similarity	NPD4967	Phase 2
0.648	Remote Similarity	NPD4965	Approved
0.648	Remote Similarity	NPD4966	Approved
0.6463	Remote Similarity	NPD3764	Approved
0.6457	Remote Similarity	NPD7239	Suspended
0.6453	Remote Similarity	NPD7801	Approved
0.6452	Remote Similarity	NPD1729	Discontinued
0.645	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4308	Phase 3
0.6425	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD2296	Approved
0.642	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD7874	Approved
0.64	Remote Similarity	NPD8320	Phase 1
0.64	Remote Similarity	NPD8319	Approved
0.6398	Remote Similarity	NPD1876	Approved
0.6391	Remote Similarity	NPD5406	Approved
0.6391	Remote Similarity	NPD5404	Approved
0.6391	Remote Similarity	NPD5405	Approved
0.6391	Remote Similarity	NPD5408	Approved

Structure

NPC470344 OpenBabel07101718322D 47 51 0 0 1 0 0 0 0 0999 V2000 1.7589 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 3.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 5.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 3.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.9804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3793 0.7781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8491 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9997 2.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9319 4.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 2.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 3.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -2.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 2.9413 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 33 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 37 1 0 0 0 0 15 33 1 0 0 0 0 17 24 1 0 0 0 0 18 15 1 6 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 16 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 39 2 0 0 0 0 25 40 1 0 0 0 0 26 47 1 0 0 0 0 27 46 1 0 0 0 0 28 34 1 0 0 0 0 28 38 1 6 0 0 0 29 35 1 0 0 0 0 29 41 1 0 0 0 0 30 36 1 0 0 0 0 30 42 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 43 2 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 44 2 0 0 0 0 33 46 1 0 0 0 0 37 38 1 0 0 0 0 38 45 1 1 0 0 0 38 47 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333166
ChEMBL	CHEMBL2011676
ZINC

Physicochemical Properties

Molecular Weight:	652.36
ALogP:	2.9955
MLogP:	4.65
XLogP:	4.301
# Rotatable Bonds:	22
Polar Surface Area:	147.43
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	47

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