NPASS Natural Product

Natural Product: NPC472588

Natural Product ID:	NPC472588
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H27N3O7
Standard InCHIKey:	UGGVIENMUURUOS-XKZIYDEJSA-N
Standard InCHI:	InChI=1S/C34H27N3O7/c1-5-33(3,4)30-19(17-8-6-7-9-21(17)35-30)13-22-31(42)37-34(32(43)36-22)14-20-18-11-16(38)12-24(40)25(18)28(41)27-23(39)10-15(2)29(44-34)26(20)27/h5-14,35,38-40H,1H2,2-4H3,(H,36,43)(H,37,42)/b22-13-
Canonical SMILES:	C=CC(c1[nH]c2c(c1/C=C/1N=C(O)C3(N=C1O)Oc1c(C)cc(c4c1C(=C3)c1cc(O)cc(c1C4=O)O)O)cccc2)(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
NPO32640	eurotium rubrum ma-150	Species	Aspergillaceae	Eukaryota	Fungus Obtained from Marine Mangrove-Derived Rhizospheric Soil.			PMID[25730346]

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LD50	=	16.7	nM	10560729

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 NPC472588 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	417
0.1-0.2	1826
0.2-0.3	5988
0.3-0.4	6598
0.4-0.5	5548
0.5-0.6	8384
0.6-0.7	1985
0.7-0.8	141
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9911	High Similarity	NPC472589
0.8041	Intermediate Similarity	NPC302807
0.7821	Intermediate Similarity	NPC469439
0.7747	Intermediate Similarity	NPC89549
0.7708	Intermediate Similarity	NPC129897
0.7695	Intermediate Similarity	NPC473187
0.768	Intermediate Similarity	NPC67401
0.7677	Intermediate Similarity	NPC191489
0.7664	Intermediate Similarity	NPC6786
0.7642	Intermediate Similarity	NPC475844
0.7562	Intermediate Similarity	NPC209174
0.7558	Intermediate Similarity	NPC100734
0.7558	Intermediate Similarity	NPC315634
0.7558	Intermediate Similarity	NPC88923
0.7531	Intermediate Similarity	NPC477531
0.7521	Intermediate Similarity	NPC252251
0.7521	Intermediate Similarity	NPC150239
0.7521	Intermediate Similarity	NPC174760
0.75	Intermediate Similarity	NPC217554
0.749	Intermediate Similarity	NPC11408
0.749	Intermediate Similarity	NPC198503
0.749	Intermediate Similarity	NPC477532
0.748	Intermediate Similarity	NPC284141
0.747	Intermediate Similarity	NPC473188
0.7469	Intermediate Similarity	NPC473449
0.7449	Intermediate Similarity	NPC274640
0.7437	Intermediate Similarity	NPC247803
0.743	Intermediate Similarity	NPC49672
0.7422	Intermediate Similarity	NPC318068
0.7417	Intermediate Similarity	NPC280799
0.7413	Intermediate Similarity	NPC209981
0.7395	Intermediate Similarity	NPC169402
0.7388	Intermediate Similarity	NPC474701
0.7388	Intermediate Similarity	NPC474688
0.7371	Intermediate Similarity	NPC15406
0.7368	Intermediate Similarity	NPC277351
0.7364	Intermediate Similarity	NPC284685
0.7355	Intermediate Similarity	NPC51388
0.7353	Intermediate Similarity	NPC3207
0.7346	Intermediate Similarity	NPC230683
0.7333	Intermediate Similarity	NPC183537
0.7314	Intermediate Similarity	NPC144452
0.7311	Intermediate Similarity	NPC116238
0.7306	Intermediate Similarity	NPC476997
0.7303	Intermediate Similarity	NPC225279
0.73	Intermediate Similarity	NPC48353
0.7292	Intermediate Similarity	NPC184408
0.7284	Intermediate Similarity	NPC291535
0.7284	Intermediate Similarity	NPC475112
0.7284	Intermediate Similarity	NPC475085
0.7276	Intermediate Similarity	NPC476998
0.7276	Intermediate Similarity	NPC476996
0.7273	Intermediate Similarity	NPC208522
0.7266	Intermediate Similarity	NPC77878
0.7254	Intermediate Similarity	NPC179287
0.7252	Intermediate Similarity	NPC132385
0.7247	Intermediate Similarity	NPC316065
0.7247	Intermediate Similarity	NPC289905
0.724	Intermediate Similarity	NPC476995
0.7236	Intermediate Similarity	NPC476994
0.7227	Intermediate Similarity	NPC308137
0.7227	Intermediate Similarity	NPC310211
0.7224	Intermediate Similarity	NPC202503
0.7222	Intermediate Similarity	NPC137929
0.7222	Intermediate Similarity	NPC164374
0.7222	Intermediate Similarity	NPC119134
0.722	Intermediate Similarity	NPC46561
0.7212	Intermediate Similarity	NPC172355
0.719	Intermediate Similarity	NPC473179
0.7189	Intermediate Similarity	NPC473182
0.7185	Intermediate Similarity	NPC87413
0.7185	Intermediate Similarity	NPC23294
0.7181	Intermediate Similarity	NPC478045
0.7178	Intermediate Similarity	NPC96131
0.7178	Intermediate Similarity	NPC293151
0.7176	Intermediate Similarity	NPC282346
0.7173	Intermediate Similarity	NPC201697
0.7167	Intermediate Similarity	NPC471284
0.7167	Intermediate Similarity	NPC118228
0.716	Intermediate Similarity	NPC134637
0.716	Intermediate Similarity	NPC90875
0.716	Intermediate Similarity	NPC61813
0.7155	Intermediate Similarity	NPC473180
0.7155	Intermediate Similarity	NPC235900
0.7143	Intermediate Similarity	NPC244543
0.7143	Intermediate Similarity	NPC303951
0.7137	Intermediate Similarity	NPC124313
0.7125	Intermediate Similarity	NPC39500
0.7119	Intermediate Similarity	NPC476106
0.7113	Intermediate Similarity	NPC187501
0.7113	Intermediate Similarity	NPC9894
0.7111	Intermediate Similarity	NPC195788
0.7111	Intermediate Similarity	NPC237901
0.7109	Intermediate Similarity	NPC107123
0.7106	Intermediate Similarity	NPC469440
0.7102	Intermediate Similarity	NPC9482
0.7101	Intermediate Similarity	NPC209769
0.71	Intermediate Similarity	NPC471303
0.7094	Intermediate Similarity	NPC267423
0.7092	Intermediate Similarity	NPC39370
0.709	Intermediate Similarity	NPC477533
0.7089	Intermediate Similarity	NPC193777
0.708	Intermediate Similarity	NPC233334
0.708	Intermediate Similarity	NPC473186
0.7073	Intermediate Similarity	NPC314633
0.7071	Intermediate Similarity	NPC199667
0.7069	Intermediate Similarity	NPC70956
0.7069	Intermediate Similarity	NPC243834
0.7066	Intermediate Similarity	NPC473800
0.7059	Intermediate Similarity	NPC84164
0.7059	Intermediate Similarity	NPC86834
0.7059	Intermediate Similarity	NPC210828
0.7059	Intermediate Similarity	NPC39679
0.7059	Intermediate Similarity	NPC207283
0.7049	Intermediate Similarity	NPC208084
0.7046	Intermediate Similarity	NPC45190
0.7046	Intermediate Similarity	NPC300156
0.7045	Intermediate Similarity	NPC97746
0.7043	Intermediate Similarity	NPC280964
0.7043	Intermediate Similarity	NPC114335
0.7043	Intermediate Similarity	NPC141915
0.704	Intermediate Similarity	NPC476999
0.7039	Intermediate Similarity	NPC72211
0.7038	Intermediate Similarity	NPC189079
0.7034	Intermediate Similarity	NPC162484
0.7033	Intermediate Similarity	NPC251071
0.7031	Intermediate Similarity	NPC188400
0.7029	Intermediate Similarity	NPC473181
0.7027	Intermediate Similarity	NPC203373
0.7026	Intermediate Similarity	NPC70259
0.702	Intermediate Similarity	NPC210296
0.7017	Intermediate Similarity	NPC4687
0.7017	Intermediate Similarity	NPC249583
0.7016	Intermediate Similarity	NPC475424
0.7016	Intermediate Similarity	NPC79107
0.7011	Intermediate Similarity	NPC116701
0.7008	Intermediate Similarity	NPC131486
0.7008	Intermediate Similarity	NPC166722
0.7007	Intermediate Similarity	NPC260909
0.7004	Intermediate Similarity	NPC78609
0.7004	Intermediate Similarity	NPC470042
0.7	Intermediate Similarity	NPC24019
0.7	Intermediate Similarity	NPC133609
0.6989	Remote Similarity	NPC101312
0.6988	Remote Similarity	NPC473185
0.6987	Remote Similarity	NPC470931
0.6985	Remote Similarity	NPC478080
0.6984	Remote Similarity	NPC255800
0.6984	Remote Similarity	NPC329631
0.6984	Remote Similarity	NPC96584
0.6983	Remote Similarity	NPC43787
0.6983	Remote Similarity	NPC205934
0.6972	Remote Similarity	NPC475253
0.6972	Remote Similarity	NPC282033
0.6971	Remote Similarity	NPC220337
0.6969	Remote Similarity	NPC473183
0.6964	Remote Similarity	NPC122463
0.6962	Remote Similarity	NPC165964
0.6962	Remote Similarity	NPC223427
0.696	Remote Similarity	NPC194740
0.6957	Remote Similarity	NPC473184
0.6948	Remote Similarity	NPC200888
0.6946	Remote Similarity	NPC321428
0.6946	Remote Similarity	NPC283117
0.6944	Remote Similarity	NPC475720
0.6944	Remote Similarity	NPC474192
0.6942	Remote Similarity	NPC38237
0.694	Remote Similarity	NPC227824
0.6932	Remote Similarity	NPC471634
0.6932	Remote Similarity	NPC473806
0.6929	Remote Similarity	NPC124086
0.6929	Remote Similarity	NPC470020
0.6926	Remote Similarity	NPC94541
0.6926	Remote Similarity	NPC470843
0.6923	Remote Similarity	NPC270515
0.692	Remote Similarity	NPC288759
0.692	Remote Similarity	NPC123019
0.692	Remote Similarity	NPC198075
0.6913	Remote Similarity	NPC128751
0.6911	Remote Similarity	NPC72715
0.6905	Remote Similarity	NPC201508
0.6904	Remote Similarity	NPC18661
0.6902	Remote Similarity	NPC182907
0.6902	Remote Similarity	NPC189903
0.6901	Remote Similarity	NPC218303
0.6899	Remote Similarity	NPC160100
0.6898	Remote Similarity	NPC314552
0.689	Remote Similarity	NPC208898
0.6888	Remote Similarity	NPC284102
0.6885	Remote Similarity	NPC1608
0.6885	Remote Similarity	NPC176113
0.6883	Remote Similarity	NPC469497
0.6883	Remote Similarity	NPC106833
0.6883	Remote Similarity	NPC132642
0.688	Remote Similarity	NPC470018
0.688	Remote Similarity	NPC185197
0.6877	Remote Similarity	NPC132329
0.6877	Remote Similarity	NPC49547
0.6873	Remote Similarity	NPC160898
0.687	Remote Similarity	NPC181081

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472588 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	692
0.2-0.3	1023
0.3-0.4	1739
0.4-0.5	2843
0.5-0.6	2035
0.6-0.7	496
0.7-0.8	43
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7735	Intermediate Similarity	NPD7395	Discontinued
0.7677	Intermediate Similarity	NPD7708	Approved
0.7558	Intermediate Similarity	NPD7803	Approved
0.7521	Intermediate Similarity	NPD7654	Discontinued
0.75	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD5429	Discontinued
0.7402	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD7955	Approved
0.7364	Intermediate Similarity	NPD7956	Approved
0.736	Intermediate Similarity	NPD7417	Discontinued
0.7269	Intermediate Similarity	NPD7853	Phase 2
0.7175	Intermediate Similarity	NPD8427	Approved
0.7175	Intermediate Similarity	NPD8428	Approved
0.7175	Intermediate Similarity	NPD8429	Approved
0.7126	Intermediate Similarity	NPD7994	Phase 2
0.7126	Intermediate Similarity	NPD1483	Discontinued
0.7119	Intermediate Similarity	NPD6974	Phase 3
0.7114	Intermediate Similarity	NPD3925	Approved
0.7113	Intermediate Similarity	NPD5416	Discontinued
0.7111	Intermediate Similarity	NPD8465	Approved
0.7111	Intermediate Similarity	NPD8466	Approved
0.7111	Intermediate Similarity	NPD8467	Approved
0.7102	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD3263	Phase 3
0.7079	Intermediate Similarity	NPD8363	Approved
0.7079	Intermediate Similarity	NPD8364	Approved
0.7076	Intermediate Similarity	NPD6138	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD6773	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5612	Discontinued
0.704	Intermediate Similarity	NPD1505	Phase 2
0.704	Intermediate Similarity	NPD6962	Phase 2
0.7026	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD7538	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6242	Discontinued
0.7008	Intermediate Similarity	NPD6530	Approved
0.7008	Intermediate Similarity	NPD6531	Approved
0.7008	Intermediate Similarity	NPD5632	Approved
0.7007	Intermediate Similarity	NPD8459	Approved
0.7007	Intermediate Similarity	NPD8425	Approved
0.7007	Intermediate Similarity	NPD8460	Approved
0.7007	Intermediate Similarity	NPD8426	Approved
0.7004	Intermediate Similarity	NPD7547	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD6745	Discontinued
0.6984	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5488	Discontinued
0.6953	Remote Similarity	NPD5512	Phase 3
0.6932	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD8091	Phase 3
0.6926	Remote Similarity	NPD6716	Phase 1
0.692	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD7558	Phase 2
0.6917	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD4373	Phase 2
0.691	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD5164	Discontinued
0.6898	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5482	Discontinued
0.689	Remote Similarity	NPD2951	Discontinued
0.6885	Remote Similarity	NPD5903	Approved
0.6885	Remote Similarity	NPD5902	Approved
0.6873	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7069	Discontinued
0.6868	Remote Similarity	NPD8461	Discontinued
0.6866	Remote Similarity	NPD6456	Discontinued
0.6865	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6844	Remote Similarity	NPD3945	Discontinued
0.6838	Remote Similarity	NPD7689	Approved
0.6833	Remote Similarity	NPD3003	Approved
0.6805	Remote Similarity	NPD7222	Phase 2
0.6798	Remote Similarity	NPD5022	Discontinued
0.6798	Remote Similarity	NPD4952	Phase 3
0.6789	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6787	Remote Similarity	NPD5506	Approved
0.6787	Remote Similarity	NPD5507	Approved
0.6784	Remote Similarity	NPD6494	Phase 2
0.678	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6773	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD8067	Phase 3
0.677	Remote Similarity	NPD5805	Approved
0.6762	Remote Similarity	NPD6220	Phase 3
0.6762	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6756	Remote Similarity	NPD8358	Approved
0.6747	Remote Similarity	NPD7678	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7180	Phase 3
0.6745	Remote Similarity	NPD7796	Approved
0.6745	Remote Similarity	NPD3746	Discontinued
0.6745	Remote Similarity	NPD7797	Approved
0.6739	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD8489	Phase 1
0.6737	Remote Similarity	NPD6550	Discontinued
0.6736	Remote Similarity	NPD7452	Approved
0.6736	Remote Similarity	NPD4511	Phase 1
0.6736	Remote Similarity	NPD7453	Approved
0.6736	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5866	Approved
0.6734	Remote Similarity	NPD6198	Phase 1
0.6731	Remote Similarity	NPD6517	Phase 3
0.6718	Remote Similarity	NPD4561	Discontinued
0.6709	Remote Similarity	NPD5003	Discontinued
0.6708	Remote Similarity	NPD6376	Discontinued
0.6701	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD4989	Phase 2
0.6694	Remote Similarity	NPD4502	Phase 2
0.6694	Remote Similarity	NPD5067	Phase 2
0.6694	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD5066	Phase 2
0.6693	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD7181	Phase 3
0.668	Remote Similarity	NPD5293	Phase 2
0.668	Remote Similarity	NPD4897	Phase 2
0.668	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6985	Discontinued
0.6667	Remote Similarity	NPD7658	Phase 2
0.6654	Remote Similarity	NPD8016	Phase 3
0.6654	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD6874	Approved
0.664	Remote Similarity	NPD7194	Discontinued
0.6639	Remote Similarity	NPD7948	Phase 1
0.6639	Remote Similarity	NPD2779	Approved
0.6615	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD4885	Approved
0.6613	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD7924	Phase 2
0.6606	Remote Similarity	NPD7925	Phase 2
0.6602	Remote Similarity	NPD5479	Discontinued
0.6602	Remote Similarity	NPD3250	Phase 1
0.6602	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD7548	Discontinued
0.66	Remote Similarity	NPD1926	Approved
0.6599	Remote Similarity	NPD8093	Discontinued
0.6593	Remote Similarity	NPD5450	Discontinued
0.6592	Remote Similarity	NPD7859	Phase 2
0.659	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.659	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD7922	Phase 1
0.6589	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD8059	Phase 3
0.6587	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6586	Remote Similarity	NPD8149	Discontinued
0.6583	Remote Similarity	NPD1768	Approved
0.6579	Remote Similarity	NPD3986	Discontinued
0.6571	Remote Similarity	NPD5658	Approved
0.6569	Remote Similarity	NPD7673	Phase 3
0.6561	Remote Similarity	NPD2285	Clinical (unspecified phase)
0.656	Remote Similarity	NPD5443	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD7801	Approved
0.6557	Remote Similarity	NPD4305	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD4418	Discontinued
0.6555	Remote Similarity	NPD6590	Discontinued
0.6543	Remote Similarity	NPD2920	Discontinued
0.654	Remote Similarity	NPD7022	Phase 2
0.6537	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD4429	Discontinued
0.6529	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD2564	Approved
0.6525	Remote Similarity	NPD2565	Phase 2
0.6523	Remote Similarity	NPD4328	Approved
0.6517	Remote Similarity	NPD8101	Phase 3
0.6515	Remote Similarity	NPD2778	Approved
0.6515	Remote Similarity	NPD8396	Approved
0.6515	Remote Similarity	NPD8395	Approved
0.6513	Remote Similarity	NPD6361	Phase 2
0.651	Remote Similarity	NPD7586	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD3258	Approved
0.6506	Remote Similarity	NPD8094	Discontinued
0.6504	Remote Similarity	NPD2916	Discontinued
0.6502	Remote Similarity	NPD6823	Phase 2
0.6502	Remote Similarity	NPD6790	Phase 1
0.6502	Remote Similarity	NPD6975	Discontinued
0.65	Remote Similarity	NPD6988	Phase 1
0.6498	Remote Similarity	NPD8357	Approved
0.6495	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD5939	Approved
0.6492	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD5936	Approved
0.649	Remote Similarity	NPD3842	Clinical (unspecified phase)
0.649	Remote Similarity	NPD6245	Phase 2
0.649	Remote Similarity	NPD8403	Phase 1
0.6486	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7603	Discontinued
0.6484	Remote Similarity	NPD7426	Phase 1
0.6481	Remote Similarity	NPD8442	Discontinued
0.6481	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD3322	Phase 1
0.6475	Remote Similarity	NPD3006	Discontinued
0.6473	Remote Similarity	NPD5924	Discontinued
0.6468	Remote Similarity	NPD5857	Phase 3
0.6463	Remote Similarity	NPD7584	Approved
0.6453	Remote Similarity	NPD7546	Discontinued
0.6449	Remote Similarity	NPD5901	Discontinued
0.6449	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD1867	Approved
0.6446	Remote Similarity	NPD3825	Phase 3

Structure

NPC472588 OpenBabel07101718292D 44 50 0 0 1 0 0 0 0 0999 V2000 6.2798 3.0248 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 4.2765 4.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 3.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5366 3.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -0.1535 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 -2.5262 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.7976 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 0.7930 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 0.0243 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 4.3776 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 4.5856 3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0468 1.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 3.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 0.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 5 2 0 0 0 0 2 15 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 2 0 0 0 0 9 21 2 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 24 2 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 29 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 30 2 0 0 0 0 20 26 1 0 0 0 0 21 35 1 0 0 0 0 22 31 1 0 0 0 0 22 36 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 41 2 0 0 0 0 29 44 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 37 2 0 0 0 0 31 42 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 32 43 1 0 0 0 0 34 37 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577259
ZINC

Physicochemical Properties

Molecular Weight:	589.18
ALogP:	0.1945
MLogP:	4.1
XLogP:	4.047
# Rotatable Bonds:	11
Polar Surface Area:	167.96
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	7
# Heavy Atoms:	44

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