NPASS Natural Product

Natural Product: NPC473805

Natural Product ID:	NPC473805
Common Name:	[(3S,8S,9R,10R,12R,13S,14R,17R)-17-Acetyl-3-[(2R,4R,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-4-Hydroxy-6-Methyloxan-2-Yl]Oxy-8,14,17-Trihydroxy-10,13-Dimethyl-1,2,3,4,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-12-Yl] Acetate
IUPAC Name:	[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3-[(2R,4R,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Synonyms:
Molecular Formula:	C50H80O20
Standard InCHIKey:	JRMIUJCJYJKCOE-ALRXJPKMSA-N
Standard InCHI:	InChI=1S/C50H80O20/c1-23-39(54)44(61-11)40(55)45(65-23)70-43-26(4)64-38(21-33(43)60-10)69-42-25(3)63-37(20-32(42)59-9)68-41-24(2)62-36(19-31(41)53)67-30-13-14-46(7)29(18-30)12-15-49(57)34(46)22-35(66-28(6)52)47(8)48(56,27(5)51)16-17-50(47,49)58/h12,23-26,30-45,53-58H,13-22H2,1-11H3/t23-,24-,25-,26-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-/m1/s1
Canonical SMILES:	CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)C)[C@]3([C@]4(O)CC[C@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)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
NPO32487	leptadenia pyrotechnica	Species	Apocynaceae	Eukaryota	Whole Plants	Dogon region, Mali	2002-APR	PMID[16643040]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1182	Cell Line	J774.A1	Mus musculus	IC50	=	780	nM	10.1584/jpestics.28.183
NPT3470	Cell Line	WEHI-164	Mus musculus	IC50	=	640	nM	9371235

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 NPC473805 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	203
0.1-0.2	1222
0.2-0.3	3406
0.3-0.4	6014
0.4-0.5	8784
0.5-0.6	5482
0.6-0.7	3453
0.7-0.8	1554
0.8-0.85	680
0.85-0.9	83
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC473519
0.9917	High Similarity	NPC102015
0.9524	High Similarity	NPC290746
0.9524	High Similarity	NPC79250
0.9167	High Similarity	NPC471406
0.9024	High Similarity	NPC248202
0.9008	High Similarity	NPC473566
0.9008	High Similarity	NPC475358
0.8943	High Similarity	NPC256983
0.8943	High Similarity	NPC160084
0.8934	High Similarity	NPC475182
0.8934	High Similarity	NPC249553
0.8934	High Similarity	NPC182900
0.8871	High Similarity	NPC473474
0.8871	High Similarity	NPC130229
0.8862	High Similarity	NPC169816
0.8862	High Similarity	NPC156789
0.8862	High Similarity	NPC15918
0.8862	High Similarity	NPC305771
0.8862	High Similarity	NPC94072
0.8833	High Similarity	NPC279638
0.8819	High Similarity	NPC241008
0.88	High Similarity	NPC469947
0.88	High Similarity	NPC181066
0.878	High Similarity	NPC476543
0.878	High Similarity	NPC476544
0.878	High Similarity	NPC476545
0.877	High Similarity	NPC161738
0.876	High Similarity	NPC478069
0.875	High Similarity	NPC471855
0.875	High Similarity	NPC473882
0.875	High Similarity	NPC474557
0.872	High Similarity	NPC473505
0.872	High Similarity	NPC23275
0.871	High Similarity	NPC131824
0.8699	High Similarity	NPC475187
0.8699	High Similarity	NPC129393
0.8682	High Similarity	NPC475487
0.8661	High Similarity	NPC293623
0.8661	High Similarity	NPC168899
0.8661	High Similarity	NPC69273
0.8651	High Similarity	NPC104427
0.864	High Similarity	NPC476542
0.864	High Similarity	NPC228701
0.864	High Similarity	NPC257211
0.8618	High Similarity	NPC190939
0.8618	High Similarity	NPC192791
0.8618	High Similarity	NPC197003
0.8607	High Similarity	NPC68175
0.8607	High Similarity	NPC309433
0.8594	High Similarity	NPC471407
0.8583	High Similarity	NPC210420
0.8583	High Similarity	NPC474265
0.8583	High Similarity	NPC280782
0.8583	High Similarity	NPC470780
0.8583	High Similarity	NPC130427
0.8583	High Similarity	NPC292290
0.8571	High Similarity	NPC33068
0.8571	High Similarity	NPC470477
0.856	High Similarity	NPC4749
0.856	High Similarity	NPC213952
0.856	High Similarity	NPC21691
0.856	High Similarity	NPC10607
0.856	High Similarity	NPC28532
0.856	High Similarity	NPC80986
0.856	High Similarity	NPC187290
0.856	High Similarity	NPC162574
0.856	High Similarity	NPC236870
0.856	High Similarity	NPC475591
0.8537	High Similarity	NPC475632
0.8537	High Similarity	NPC86020
0.8537	High Similarity	NPC109588
0.8537	High Similarity	NPC475899
0.8537	High Similarity	NPC36831
0.8527	High Similarity	NPC173347
0.8525	High Similarity	NPC471384
0.8525	High Similarity	NPC63609
0.8525	High Similarity	NPC58448
0.8525	High Similarity	NPC160415
0.8525	High Similarity	NPC161674
0.8512	High Similarity	NPC477074
0.8512	High Similarity	NPC251309
0.8504	High Similarity	NPC174367
0.8504	High Similarity	NPC476673
0.8504	High Similarity	NPC273962
0.8504	High Similarity	NPC470218
0.8504	High Similarity	NPC47113
0.8504	High Similarity	NPC284449
0.85	High Similarity	NPC250481
0.85	High Similarity	NPC263827
0.85	High Similarity	NPC285410
0.8496	Intermediate Similarity	NPC477232
0.8496	Intermediate Similarity	NPC477233
0.8492	Intermediate Similarity	NPC478066
0.8492	Intermediate Similarity	NPC283417
0.8492	Intermediate Similarity	NPC235405
0.8492	Intermediate Similarity	NPC200049
0.8492	Intermediate Similarity	NPC302543
0.8492	Intermediate Similarity	NPC281148
0.8492	Intermediate Similarity	NPC30735
0.8492	Intermediate Similarity	NPC258617
0.8485	Intermediate Similarity	NPC477236
0.848	Intermediate Similarity	NPC302887
0.848	Intermediate Similarity	NPC31838
0.848	Intermediate Similarity	NPC75417
0.848	Intermediate Similarity	NPC104372
0.848	Intermediate Similarity	NPC86222
0.848	Intermediate Similarity	NPC11242
0.848	Intermediate Similarity	NPC187618
0.848	Intermediate Similarity	NPC114484
0.848	Intermediate Similarity	NPC301449
0.848	Intermediate Similarity	NPC64715
0.848	Intermediate Similarity	NPC22956
0.848	Intermediate Similarity	NPC222580
0.848	Intermediate Similarity	NPC297263
0.848	Intermediate Similarity	NPC159309
0.848	Intermediate Similarity	NPC171544
0.848	Intermediate Similarity	NPC62725
0.848	Intermediate Similarity	NPC470478
0.848	Intermediate Similarity	NPC223301
0.8468	Intermediate Similarity	NPC477464
0.8468	Intermediate Similarity	NPC473401
0.8455	Intermediate Similarity	NPC477252
0.8455	Intermediate Similarity	NPC136768
0.8455	Intermediate Similarity	NPC110633
0.8455	Intermediate Similarity	NPC148417
0.8455	Intermediate Similarity	NPC477807
0.8443	Intermediate Similarity	NPC475633
0.8438	Intermediate Similarity	NPC2757
0.843	Intermediate Similarity	NPC233003
0.8425	Intermediate Similarity	NPC247315
0.8425	Intermediate Similarity	NPC160452
0.8425	Intermediate Similarity	NPC471963
0.8425	Intermediate Similarity	NPC475194
0.8425	Intermediate Similarity	NPC471962
0.8425	Intermediate Similarity	NPC30188
0.8425	Intermediate Similarity	NPC177820
0.8417	Intermediate Similarity	NPC52241
0.8417	Intermediate Similarity	NPC154856
0.8417	Intermediate Similarity	NPC475317
0.8413	Intermediate Similarity	NPC131469
0.8413	Intermediate Similarity	NPC313110
0.8413	Intermediate Similarity	NPC249848
0.8413	Intermediate Similarity	NPC40775
0.8413	Intermediate Similarity	NPC235438
0.8413	Intermediate Similarity	NPC475431
0.8413	Intermediate Similarity	NPC107966
0.84	Intermediate Similarity	NPC37860
0.84	Intermediate Similarity	NPC144644
0.84	Intermediate Similarity	NPC267694
0.84	Intermediate Similarity	NPC142151
0.84	Intermediate Similarity	NPC308459
0.84	Intermediate Similarity	NPC268184
0.84	Intermediate Similarity	NPC473645
0.84	Intermediate Similarity	NPC236657
0.84	Intermediate Similarity	NPC118440
0.84	Intermediate Similarity	NPC153673
0.84	Intermediate Similarity	NPC110385
0.8397	Intermediate Similarity	NPC157817
0.8397	Intermediate Similarity	NPC225385
0.8397	Intermediate Similarity	NPC477709
0.8397	Intermediate Similarity	NPC476221
0.8397	Intermediate Similarity	NPC104585
0.8397	Intermediate Similarity	NPC142756
0.8397	Intermediate Similarity	NPC298783
0.8387	Intermediate Similarity	NPC475357
0.8385	Intermediate Similarity	NPC477493
0.8374	Intermediate Similarity	NPC477031
0.8374	Intermediate Similarity	NPC146652
0.8374	Intermediate Similarity	NPC472718
0.8372	Intermediate Similarity	NPC470476
0.8372	Intermediate Similarity	NPC470475
0.8361	Intermediate Similarity	NPC47063
0.8361	Intermediate Similarity	NPC174720
0.8361	Intermediate Similarity	NPC155410
0.8361	Intermediate Similarity	NPC295823
0.8361	Intermediate Similarity	NPC241909
0.8361	Intermediate Similarity	NPC473343
0.8361	Intermediate Similarity	NPC151543
0.8361	Intermediate Similarity	NPC258885
0.8361	Intermediate Similarity	NPC133818
0.8361	Intermediate Similarity	NPC166422
0.8361	Intermediate Similarity	NPC309714
0.8361	Intermediate Similarity	NPC96641
0.8361	Intermediate Similarity	NPC138334
0.8361	Intermediate Similarity	NPC475467
0.8361	Intermediate Similarity	NPC192600
0.8361	Intermediate Similarity	NPC114304
0.8361	Intermediate Similarity	NPC475287
0.8361	Intermediate Similarity	NPC271138
0.8361	Intermediate Similarity	NPC150400
0.8361	Intermediate Similarity	NPC323341
0.8361	Intermediate Similarity	NPC194100
0.8361	Intermediate Similarity	NPC134835
0.8361	Intermediate Similarity	NPC124296
0.8361	Intermediate Similarity	NPC269315
0.8361	Intermediate Similarity	NPC260665
0.8361	Intermediate Similarity	NPC204458
0.8361	Intermediate Similarity	NPC189884
0.8361	Intermediate Similarity	NPC473826

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473805 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	1775
0.2-0.3	3980
0.3-0.4	2050
0.4-0.5	589
0.5-0.6	318
0.6-0.7	155
0.7-0.8	76
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8346	Intermediate Similarity	NPD8328	Phase 3
0.816	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD7736	Approved
0.8065	Intermediate Similarity	NPD8133	Approved
0.8033	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8015	Intermediate Similarity	NPD8293	Discontinued
0.7939	Intermediate Similarity	NPD7507	Approved
0.7907	Intermediate Similarity	NPD8335	Approved
0.7907	Intermediate Similarity	NPD8380	Approved
0.7907	Intermediate Similarity	NPD8378	Approved
0.7907	Intermediate Similarity	NPD8296	Approved
0.7907	Intermediate Similarity	NPD8379	Approved
0.7907	Intermediate Similarity	NPD8033	Approved
0.7895	Intermediate Similarity	NPD7319	Approved
0.7869	Intermediate Similarity	NPD6412	Phase 2
0.7846	Intermediate Similarity	NPD6370	Approved
0.784	Intermediate Similarity	NPD8297	Approved
0.784	Intermediate Similarity	NPD6882	Approved
0.7829	Intermediate Similarity	NPD8377	Approved
0.7829	Intermediate Similarity	NPD8294	Approved
0.7752	Intermediate Similarity	NPD7516	Approved
0.7742	Intermediate Similarity	NPD6372	Approved
0.7742	Intermediate Similarity	NPD6373	Approved
0.7734	Intermediate Similarity	NPD6009	Approved
0.7727	Intermediate Similarity	NPD7492	Approved
0.7692	Intermediate Similarity	NPD6054	Approved
0.7692	Intermediate Similarity	NPD6319	Approved
0.7692	Intermediate Similarity	NPD6059	Approved
0.7674	Intermediate Similarity	NPD7328	Approved
0.7674	Intermediate Similarity	NPD7327	Approved
0.7669	Intermediate Similarity	NPD6616	Approved
0.7642	Intermediate Similarity	NPD7128	Approved
0.7642	Intermediate Similarity	NPD5739	Approved
0.7642	Intermediate Similarity	NPD6675	Approved
0.7642	Intermediate Similarity	NPD6402	Approved
0.7638	Intermediate Similarity	NPD4632	Approved
0.7634	Intermediate Similarity	NPD8517	Approved
0.7634	Intermediate Similarity	NPD8515	Approved
0.7634	Intermediate Similarity	NPD8516	Approved
0.7619	Intermediate Similarity	NPD6649	Approved
0.7619	Intermediate Similarity	NPD6650	Approved
0.7612	Intermediate Similarity	NPD7078	Approved
0.7561	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.752	Intermediate Similarity	NPD6899	Approved
0.752	Intermediate Similarity	NPD7320	Approved
0.752	Intermediate Similarity	NPD6881	Approved
0.75	Intermediate Similarity	NPD6015	Approved
0.75	Intermediate Similarity	NPD8513	Phase 3
0.75	Intermediate Similarity	NPD6016	Approved
0.748	Intermediate Similarity	NPD8130	Phase 1
0.7444	Intermediate Similarity	NPD5988	Approved
0.744	Intermediate Similarity	NPD5701	Approved
0.744	Intermediate Similarity	NPD5697	Approved
0.7402	Intermediate Similarity	NPD7290	Approved
0.7402	Intermediate Similarity	NPD6883	Approved
0.7402	Intermediate Similarity	NPD7102	Approved
0.7381	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7503	Approved
0.7344	Intermediate Similarity	NPD6869	Approved
0.7344	Intermediate Similarity	NPD6847	Approved
0.7344	Intermediate Similarity	NPD6617	Approved
0.7323	Intermediate Similarity	NPD6014	Approved
0.7323	Intermediate Similarity	NPD6013	Approved
0.7323	Intermediate Similarity	NPD6012	Approved
0.7259	Intermediate Similarity	NPD7604	Phase 2
0.7244	Intermediate Similarity	NPD6011	Approved
0.7239	Intermediate Similarity	NPD5983	Phase 2
0.7222	Intermediate Similarity	NPD6008	Approved
0.7213	Intermediate Similarity	NPD4755	Approved
0.7209	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD6033	Approved
0.7153	Intermediate Similarity	NPD6336	Discontinued
0.7132	Intermediate Similarity	NPD4634	Approved
0.7109	Intermediate Similarity	NPD6686	Approved
0.7097	Intermediate Similarity	NPD5285	Approved
0.7097	Intermediate Similarity	NPD4700	Approved
0.7097	Intermediate Similarity	NPD4696	Approved
0.7097	Intermediate Similarity	NPD5286	Approved
0.7073	Intermediate Similarity	NPD6084	Phase 2
0.7073	Intermediate Similarity	NPD6083	Phase 2
0.7025	Intermediate Similarity	NPD6399	Phase 3
0.6992	Remote Similarity	NPD6274	Approved
0.6984	Remote Similarity	NPD4633	Approved
0.6984	Remote Similarity	NPD5224	Approved
0.6984	Remote Similarity	NPD5225	Approved
0.6984	Remote Similarity	NPD5211	Phase 2
0.6984	Remote Similarity	NPD5226	Approved
0.6963	Remote Similarity	NPD7100	Approved
0.6963	Remote Similarity	NPD7101	Approved
0.6953	Remote Similarity	NPD4768	Approved
0.6953	Remote Similarity	NPD4767	Approved
0.694	Remote Similarity	NPD7115	Discovery
0.6929	Remote Similarity	NPD5174	Approved
0.6929	Remote Similarity	NPD5175	Approved
0.6905	Remote Similarity	NPD5223	Approved
0.6889	Remote Similarity	NPD6335	Approved
0.6884	Remote Similarity	NPD6067	Discontinued
0.688	Remote Similarity	NPD5696	Approved
0.6875	Remote Similarity	NPD5141	Approved
0.6861	Remote Similarity	NPD6909	Approved
0.6861	Remote Similarity	NPD6921	Approved
0.6861	Remote Similarity	NPD6908	Approved
0.6846	Remote Similarity	NPD4730	Approved
0.6846	Remote Similarity	NPD4729	Approved
0.6815	Remote Similarity	NPD6317	Approved
0.6806	Remote Similarity	NPD8450	Suspended
0.68	Remote Similarity	NPD7902	Approved
0.6797	Remote Similarity	NPD4754	Approved
0.6794	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD5695	Phase 3
0.6765	Remote Similarity	NPD6313	Approved
0.6765	Remote Similarity	NPD6314	Approved
0.6748	Remote Similarity	NPD8171	Discontinued
0.6742	Remote Similarity	NPD5248	Approved
0.6742	Remote Similarity	NPD5247	Approved
0.6742	Remote Similarity	NPD5249	Phase 3
0.6742	Remote Similarity	NPD5251	Approved
0.6742	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5250	Approved
0.6739	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD8449	Approved
0.672	Remote Similarity	NPD4697	Phase 3
0.6718	Remote Similarity	NPD5128	Approved
0.6694	Remote Similarity	NPD7748	Approved
0.6667	Remote Similarity	NPD8035	Phase 2
0.6667	Remote Similarity	NPD8034	Phase 2
0.6642	Remote Similarity	NPD6053	Discontinued
0.6639	Remote Similarity	NPD4753	Phase 2
0.6639	Remote Similarity	NPD5328	Approved
0.662	Remote Similarity	NPD8074	Phase 3
0.6614	Remote Similarity	NPD7638	Approved
0.6613	Remote Similarity	NPD4202	Approved
0.6587	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD5222	Approved
0.6587	Remote Similarity	NPD5221	Approved
0.6567	Remote Similarity	NPD5216	Approved
0.6567	Remote Similarity	NPD5217	Approved
0.6567	Remote Similarity	NPD5215	Approved
0.6562	Remote Similarity	NPD7639	Approved
0.6562	Remote Similarity	NPD7640	Approved
0.656	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.656	Remote Similarity	NPD7900	Approved
0.6535	Remote Similarity	NPD5173	Approved
0.6532	Remote Similarity	NPD7515	Phase 2
0.6532	Remote Similarity	NPD6079	Approved
0.6529	Remote Similarity	NPD6098	Approved
0.6515	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD1700	Approved
0.6508	Remote Similarity	NPD4629	Approved
0.6508	Remote Similarity	NPD5210	Approved
0.6508	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD8338	Approved
0.6504	Remote Similarity	NPD6673	Approved
0.6504	Remote Similarity	NPD6904	Approved
0.6504	Remote Similarity	NPD6080	Approved
0.65	Remote Similarity	NPD4786	Approved
0.6496	Remote Similarity	NPD6868	Approved
0.6493	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD5169	Approved
0.6493	Remote Similarity	NPD5135	Approved
0.6483	Remote Similarity	NPD5956	Approved
0.6444	Remote Similarity	NPD5127	Approved
0.6423	Remote Similarity	NPD5737	Approved
0.6423	Remote Similarity	NPD6672	Approved
0.6423	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD7521	Approved
0.6393	Remote Similarity	NPD7334	Approved
0.6393	Remote Similarity	NPD6409	Approved
0.6393	Remote Similarity	NPD7146	Approved
0.6393	Remote Similarity	NPD6684	Approved
0.6393	Remote Similarity	NPD5330	Approved
0.6393	Remote Similarity	NPD3618	Phase 1
0.6391	Remote Similarity	NPD7799	Discontinued
0.6387	Remote Similarity	NPD7625	Phase 1
0.6345	Remote Similarity	NPD8337	Approved
0.6345	Remote Similarity	NPD8336	Approved
0.6333	Remote Similarity	NPD3667	Approved
0.6327	Remote Similarity	NPD7260	Phase 2
0.6311	Remote Similarity	NPD5329	Approved
0.6311	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD5167	Approved
0.629	Remote Similarity	NPD6903	Approved
0.627	Remote Similarity	NPD5284	Approved
0.627	Remote Similarity	NPD5693	Phase 1
0.627	Remote Similarity	NPD6411	Approved
0.627	Remote Similarity	NPD5281	Approved
0.627	Remote Similarity	NPD6050	Approved
0.6269	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.623	Remote Similarity	NPD3665	Phase 1
0.623	Remote Similarity	NPD3666	Approved
0.623	Remote Similarity	NPD3133	Approved
0.623	Remote Similarity	NPD4197	Approved
0.6224	Remote Similarity	NPD8080	Discontinued
0.621	Remote Similarity	NPD7524	Approved
0.621	Remote Similarity	NPD3573	Approved
0.6198	Remote Similarity	NPD6435	Approved
0.619	Remote Similarity	NPD5692	Phase 3
0.6184	Remote Similarity	NPD6333	Approved

Structure

NPC473805 OpenBabel07101719192D 70 77 0 0 1 0 0 0 0 0999 V2000 -13.6788 -8.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 -4.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 -5.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2591 -4.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6943 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9689 -8.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2435 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -7.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2591 -7.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6788 -7.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9845 -4.4423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6943 -6.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2591 -5.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6725 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 -1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2746 -4.4423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8394 -7.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1140 -7.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7098 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8549 1.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1295 -2.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9845 -6.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4041 -7.4038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.5337 -7.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6788 -5.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1295 -4.9359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6943 -7.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1140 -6.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.5337 -6.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8238 -6.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5648 -0.4936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9389 1.2922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8549 -0.4936 0.0000 C 0 0 2 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 1.4672 2.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3886 -7.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6788 -4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 2.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 -8.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9689 -7.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3886 -5.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -3.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 -5.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4041 -6.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8238 -7.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 2.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -5.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 -7.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9689 -5.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 47 1 0 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 12 15 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 46 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 50 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 36 1 0 0 0 0 20 32 1 0 0 0 0 20 37 1 0 0 0 0 21 33 1 0 0 0 0 21 38 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 1 1 6 0 0 0 23 39 1 0 0 0 0 23 65 1 0 0 0 0 24 2 1 1 0 0 0 24 41 1 0 0 0 0 24 62 1 0 0 0 0 25 3 1 1 0 0 0 25 42 1 0 0 0 0 25 63 1 0 0 0 0 26 4 1 1 0 0 0 26 43 1 0 0 0 0 26 64 1 0 0 0 0 27 48 1 0 0 0 0 27 51 2 0 0 0 0 28 52 2 0 0 0 0 28 66 1 0 0 0 0 29 46 1 0 0 0 0 30 67 1 1 0 0 0 31 41 1 0 0 0 0 31 53 1 1 0 0 0 32 42 1 0 0 0 0 32 59 1 6 0 0 0 33 43 1 0 0 0 0 33 60 1 1 0 0 0 34 46 1 1 0 0 0 34 49 1 0 0 0 0 35 47 1 1 0 0 0 35 66 1 0 0 0 0 36 62 1 0 0 0 0 36 67 1 1 0 0 0 37 63 1 0 0 0 0 37 68 1 1 0 0 0 38 64 1 0 0 0 0 38 69 1 1 0 0 0 39 44 1 0 0 0 0 39 54 1 1 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 55 1 1 0 0 0 41 68 1 6 0 0 0 42 69 1 6 0 0 0 43 70 1 6 0 0 0 44 61 1 6 0 0 0 45 65 1 0 0 0 0 45 70 1 6 0 0 0 46 7 1 1 0 0 0 47 48 1 6 0 0 0 48 56 1 6 0 0 0 49 50 1 6 0 0 0 49 57 1 0 0 0 0 50 47 1 1 0 0 0 50 58 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575240
ChEMBL	CHEMBL452282
ZINC

Physicochemical Properties

Molecular Weight:	1000.52
ALogP:	-4.7775
MLogP:	4.76
XLogP:	-0.31
# Rotatable Bonds:	31
Polar Surface Area:	266.28
# H-Bond Aceptor:	20
# H-Bond Donor:	6
# Rings:	8
# Heavy Atoms:	70

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