NPASS Natural Product

Natural Product: NPC469821

Natural Product ID:	NPC469821
Common Name:	Acankoreoside N
IUPAC Name:	[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bS)-12-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Synonyms:	acankoreoside N
Molecular Formula:	C54H88O24
Standard InCHIKey:	FKPSIWHVNUWRQS-LQGGZQDSSA-N
Standard InCHI:	InChI=1S/C54H88O24/c1-21(17-55)23-8-13-54(49(70)78-48-41(68)37(64)34(61)28(75-48)20-71-45-42(69)38(65)43(27(19-57)74-45)77-46-39(66)35(62)32(59)22(2)72-46)15-14-52(6)24(31(23)54)16-25(58)44-51(5)11-10-30(50(3,4)29(51)9-12-53(44,52)7)76-47-40(67)36(63)33(60)26(18-56)73-47/h22-48,55-69H,1,8-20H2,2-7H3/t22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37+,38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,51-,52+,53+,54-/m0/s1
Canonical SMILES:	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3[C@@H](C4)O)(C)CC[C@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
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
NPO29834	Acanthopanax koreanum	NA	NA	NA				PMID[20621475]

Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Others	6

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	1.55	ug/ml	20888765
NPT2	Others	Unspecified	Activity	=	13.66	ug/ml	19833521
NPT2	Others	Unspecified	Activity	=	1.5	ug/ml	11052720
NPT2	Others	Unspecified	Activity	=	1.92	ug/ml	DrugMatrix in vivo data: Hematology
NPT2	Others	Unspecified	Activity	=	17.11	ug/ml	19654408
NPT2	Others	Unspecified	Activity	=	19.06	ug/ml	19663388

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 NPC469821 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	186
0.1-0.2	1199
0.2-0.3	3521
0.3-0.4	7516
0.4-0.5	8224
0.5-0.6	4429
0.6-0.7	3452
0.7-0.8	1685
0.8-0.85	420
0.85-0.9	217
0.9-0.95	29
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.972	High Similarity	NPC469823
0.972	High Similarity	NPC469820
0.9714	High Similarity	NPC1876
0.9714	High Similarity	NPC91838
0.9714	High Similarity	NPC275668
0.9714	High Similarity	NPC240734
0.9714	High Similarity	NPC204392
0.9541	High Similarity	NPC469822
0.9533	High Similarity	NPC146563
0.9524	High Similarity	NPC51947
0.9524	High Similarity	NPC473844
0.9429	High Similarity	NPC88744
0.9358	High Similarity	NPC137414
0.9346	High Similarity	NPC11035
0.934	High Similarity	NPC240125
0.934	High Similarity	NPC91583
0.9333	High Similarity	NPC287269
0.9266	High Similarity	NPC54395
0.9115	High Similarity	NPC470478
0.9099	High Similarity	NPC156651
0.9083	High Similarity	NPC470543
0.9009	High Similarity	NPC472718
0.9	High Similarity	NPC133818
0.9	High Similarity	NPC114304
0.9	High Similarity	NPC475467
0.9	High Similarity	NPC251263
0.9	High Similarity	NPC475287
0.9	High Similarity	NPC241909
0.9	High Similarity	NPC309714
0.9	High Similarity	NPC219180
0.9	High Similarity	NPC114287
0.9	High Similarity	NPC155410
0.9	High Similarity	NPC473826
0.9	High Similarity	NPC174720
0.9	High Similarity	NPC46665
0.9	High Similarity	NPC166422
0.9	High Similarity	NPC295823
0.9	High Similarity	NPC192600
0.9	High Similarity	NPC151543
0.9	High Similarity	NPC323341
0.8952	High Similarity	NPC94919
0.8929	High Similarity	NPC471547
0.8919	High Similarity	NPC309907
0.8919	High Similarity	NPC298034
0.8919	High Similarity	NPC294453
0.8919	High Similarity	NPC236638
0.8919	High Similarity	NPC43550
0.8919	High Similarity	NPC161717
0.8919	High Similarity	NPC70809
0.8919	High Similarity	NPC65105
0.8919	High Similarity	NPC476068
0.8919	High Similarity	NPC473714
0.8919	High Similarity	NPC60557
0.8919	High Similarity	NPC224381
0.8919	High Similarity	NPC71065
0.8919	High Similarity	NPC4328
0.8919	High Similarity	NPC475140
0.8919	High Similarity	NPC227551
0.8919	High Similarity	NPC293330
0.8919	High Similarity	NPC79643
0.8919	High Similarity	NPC204414
0.8919	High Similarity	NPC67857
0.8919	High Similarity	NPC119592
0.8919	High Similarity	NPC471550
0.8919	High Similarity	NPC250247
0.8919	High Similarity	NPC76972
0.8919	High Similarity	NPC57484
0.8919	High Similarity	NPC123199
0.8919	High Similarity	NPC475160
0.8919	High Similarity	NPC471385
0.8919	High Similarity	NPC54636
0.8919	High Similarity	NPC41061
0.8919	High Similarity	NPC469782
0.8919	High Similarity	NPC261506
0.8919	High Similarity	NPC202828
0.8919	High Similarity	NPC305981
0.8919	High Similarity	NPC100639
0.8909	High Similarity	NPC139044
0.8909	High Similarity	NPC475516
0.8909	High Similarity	NPC104071
0.8909	High Similarity	NPC102439
0.8909	High Similarity	NPC324875
0.8909	High Similarity	NPC475504
0.8909	High Similarity	NPC471383
0.8909	High Similarity	NPC276093
0.8909	High Similarity	NPC104400
0.8909	High Similarity	NPC257468
0.8909	High Similarity	NPC79718
0.8909	High Similarity	NPC469946
0.8909	High Similarity	NPC292677
0.8909	High Similarity	NPC109079
0.8909	High Similarity	NPC10320
0.8909	High Similarity	NPC101744
0.8909	High Similarity	NPC473373
0.886	High Similarity	NPC268184
0.885	High Similarity	NPC475899
0.8839	High Similarity	NPC75287
0.8839	High Similarity	NPC471384
0.8839	High Similarity	NPC305267
0.8839	High Similarity	NPC51465
0.8839	High Similarity	NPC161674
0.8839	High Similarity	NPC26626
0.8839	High Similarity	NPC288205
0.8839	High Similarity	NPC476992
0.8829	High Similarity	NPC150400
0.8829	High Similarity	NPC124296
0.8829	High Similarity	NPC73318
0.8829	High Similarity	NPC163183
0.8829	High Similarity	NPC96641
0.8829	High Similarity	NPC473343
0.8829	High Similarity	NPC134835
0.8829	High Similarity	NPC258885
0.8818	High Similarity	NPC272242
0.8818	High Similarity	NPC164419
0.8818	High Similarity	NPC274833
0.8785	High Similarity	NPC476361
0.8785	High Similarity	NPC476360
0.8785	High Similarity	NPC469827
0.8772	High Similarity	NPC207738
0.8772	High Similarity	NPC477464
0.8761	High Similarity	NPC473824
0.8761	High Similarity	NPC470876
0.8761	High Similarity	NPC123522
0.8761	High Similarity	NPC33012
0.8761	High Similarity	NPC286457
0.8761	High Similarity	NPC185466
0.8761	High Similarity	NPC475209
0.8761	High Similarity	NPC69811
0.8761	High Similarity	NPC110633
0.8761	High Similarity	NPC475119
0.8761	High Similarity	NPC473452
0.8761	High Similarity	NPC309223
0.8761	High Similarity	NPC102505
0.8761	High Similarity	NPC8524
0.8761	High Similarity	NPC68175
0.8761	High Similarity	NPC148417
0.8761	High Similarity	NPC136768
0.8761	High Similarity	NPC85154
0.8761	High Similarity	NPC220160
0.8761	High Similarity	NPC475514
0.8761	High Similarity	NPC104137
0.8761	High Similarity	NPC191827
0.875	High Similarity	NPC164389
0.875	High Similarity	NPC475486
0.8739	High Similarity	NPC207845
0.8739	High Similarity	NPC139894
0.8739	High Similarity	NPC243572
0.8739	High Similarity	NPC233003
0.8739	High Similarity	NPC473383
0.8739	High Similarity	NPC472719
0.8727	High Similarity	NPC127056
0.8727	High Similarity	NPC59804
0.8727	High Similarity	NPC475296
0.8727	High Similarity	NPC174679
0.8727	High Similarity	NPC279554
0.8727	High Similarity	NPC270667
0.8727	High Similarity	NPC136877
0.8727	High Similarity	NPC56713
0.8727	High Similarity	NPC29069
0.8727	High Similarity	NPC474589
0.8727	High Similarity	NPC90856
0.8727	High Similarity	NPC164194
0.8704	High Similarity	NPC165405
0.8696	High Similarity	NPC108072
0.8696	High Similarity	NPC142151
0.8696	High Similarity	NPC153673
0.8696	High Similarity	NPC37860
0.8696	High Similarity	NPC110385
0.8696	High Similarity	NPC129393
0.8696	High Similarity	NPC267694
0.8696	High Similarity	NPC144644
0.8684	High Similarity	NPC471548
0.8684	High Similarity	NPC232237
0.8684	High Similarity	NPC473459
0.8684	High Similarity	NPC105800
0.8684	High Similarity	NPC237191
0.8684	High Similarity	NPC36831
0.8673	High Similarity	NPC37134
0.8673	High Similarity	NPC160415
0.8673	High Similarity	NPC146652
0.8673	High Similarity	NPC291903
0.8673	High Similarity	NPC279638
0.8673	High Similarity	NPC58448
0.8661	High Similarity	NPC73986
0.8661	High Similarity	NPC102619
0.8661	High Similarity	NPC477074
0.8661	High Similarity	NPC251309
0.8649	High Similarity	NPC250481
0.8649	High Similarity	NPC285410
0.8649	High Similarity	NPC108748
0.8649	High Similarity	NPC30397
0.8649	High Similarity	NPC263827
0.8649	High Similarity	NPC179434
0.8649	High Similarity	NPC235841
0.8649	High Similarity	NPC211798
0.8649	High Similarity	NPC297208
0.8649	High Similarity	NPC65167
0.8649	High Similarity	NPC473481
0.8644	High Similarity	NPC273962
0.8636	High Similarity	NPC204407

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469821 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	1966
0.2-0.3	3884
0.3-0.4	2039
0.4-0.5	582
0.5-0.6	329
0.6-0.7	137
0.7-0.8	26
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9174	High Similarity	NPD8133	Approved
0.8067	Intermediate Similarity	NPD8377	Approved
0.8067	Intermediate Similarity	NPD8294	Approved
0.8017	Intermediate Similarity	NPD8328	Phase 3
0.8	Intermediate Similarity	NPD8296	Approved
0.8	Intermediate Similarity	NPD8379	Approved
0.8	Intermediate Similarity	NPD8335	Approved
0.8	Intermediate Similarity	NPD8380	Approved
0.8	Intermediate Similarity	NPD8378	Approved
0.7982	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7946	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD7507	Approved
0.7851	Intermediate Similarity	NPD8033	Approved
0.7757	Intermediate Similarity	NPD8034	Phase 2
0.7757	Intermediate Similarity	NPD8035	Phase 2
0.7698	Intermediate Similarity	NPD7319	Approved
0.7652	Intermediate Similarity	NPD6412	Phase 2
0.7603	Intermediate Similarity	NPD7327	Approved
0.7603	Intermediate Similarity	NPD7328	Approved
0.7586	Intermediate Similarity	NPD6686	Approved
0.7541	Intermediate Similarity	NPD7516	Approved
0.7524	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7523	Intermediate Similarity	NPD8171	Discontinued
0.7419	Intermediate Similarity	NPD8517	Approved
0.7419	Intermediate Similarity	NPD8515	Approved
0.7419	Intermediate Similarity	NPD8516	Approved
0.7344	Intermediate Similarity	NPD7736	Approved
0.728	Intermediate Similarity	NPD8513	Phase 3
0.728	Intermediate Similarity	NPD7503	Approved
0.7132	Intermediate Similarity	NPD8293	Discontinued
0.713	Intermediate Similarity	NPD7640	Approved
0.713	Intermediate Similarity	NPD7639	Approved
0.7107	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7638	Approved
0.6991	Remote Similarity	NPD7748	Approved
0.6957	Remote Similarity	NPD7902	Approved
0.6953	Remote Similarity	NPD6370	Approved
0.6911	Remote Similarity	NPD8297	Approved
0.6911	Remote Similarity	NPD6882	Approved
0.688	Remote Similarity	NPD6940	Discontinued
0.686	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6115	Approved
0.6857	Remote Similarity	NPD6697	Approved
0.6857	Remote Similarity	NPD6118	Approved
0.6857	Remote Similarity	NPD6114	Approved
0.6846	Remote Similarity	NPD7492	Approved
0.6825	Remote Similarity	NPD6009	Approved
0.6825	Remote Similarity	NPD7115	Discovery
0.6814	Remote Similarity	NPD7515	Phase 2
0.6797	Remote Similarity	NPD6319	Approved
0.6797	Remote Similarity	NPD6054	Approved
0.6797	Remote Similarity	NPD6059	Approved
0.6794	Remote Similarity	NPD6616	Approved
0.6762	Remote Similarity	NPD6116	Phase 1
0.6754	Remote Similarity	NPD6399	Phase 3
0.6742	Remote Similarity	NPD7078	Approved
0.6723	Remote Similarity	NPD7632	Discontinued
0.672	Remote Similarity	NPD4632	Approved
0.6696	Remote Similarity	NPD7900	Approved
0.6696	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6675	Approved
0.6694	Remote Similarity	NPD6402	Approved
0.6694	Remote Similarity	NPD7128	Approved
0.6694	Remote Similarity	NPD5739	Approved
0.6667	Remote Similarity	NPD6372	Approved
0.6667	Remote Similarity	NPD6117	Approved
0.6667	Remote Similarity	NPD6373	Approved
0.6667	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD6067	Discontinued
0.6615	Remote Similarity	NPD6016	Approved
0.6615	Remote Similarity	NPD6015	Approved
0.6585	Remote Similarity	NPD7320	Approved
0.6585	Remote Similarity	NPD6899	Approved
0.6585	Remote Similarity	NPD6881	Approved
0.6569	Remote Similarity	NPD8450	Suspended
0.6565	Remote Similarity	NPD5988	Approved
0.656	Remote Similarity	NPD8130	Phase 1
0.656	Remote Similarity	NPD6649	Approved
0.656	Remote Similarity	NPD6650	Approved
0.6504	Remote Similarity	NPD5701	Approved
0.6504	Remote Similarity	NPD5697	Approved
0.6496	Remote Similarity	NPD8449	Approved
0.648	Remote Similarity	NPD7290	Approved
0.648	Remote Similarity	NPD7102	Approved
0.648	Remote Similarity	NPD6883	Approved
0.648	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6617	Approved
0.6429	Remote Similarity	NPD6869	Approved
0.6429	Remote Similarity	NPD6847	Approved
0.6422	Remote Similarity	NPD6928	Phase 2
0.64	Remote Similarity	NPD6013	Approved
0.64	Remote Similarity	NPD6012	Approved
0.64	Remote Similarity	NPD6014	Approved
0.6396	Remote Similarity	NPD3669	Approved
0.6396	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD7604	Phase 2
0.6387	Remote Similarity	NPD6083	Phase 2
0.6387	Remote Similarity	NPD6084	Phase 2
0.637	Remote Similarity	NPD8074	Phase 3
0.637	Remote Similarity	NPD7625	Phase 1
0.6364	Remote Similarity	NPD6921	Approved
0.6364	Remote Similarity	NPD5983	Phase 2
0.6348	Remote Similarity	NPD5328	Approved
0.6339	Remote Similarity	NPD4786	Approved
0.6333	Remote Similarity	NPD4225	Approved
0.6324	Remote Similarity	NPD6033	Approved
0.632	Remote Similarity	NPD6011	Approved
0.6311	Remote Similarity	NPD5211	Phase 2
0.6299	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6336	Discontinued
0.629	Remote Similarity	NPD6008	Approved
0.6273	Remote Similarity	NPD7525	Registered
0.6261	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4755	Approved
0.625	Remote Similarity	NPD4788	Approved
0.624	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD6079	Approved
0.6239	Remote Similarity	NPD7637	Suspended
0.6228	Remote Similarity	NPD3618	Phase 1
0.622	Remote Similarity	NPD4634	Approved
0.6216	Remote Similarity	NPD1780	Approved
0.6216	Remote Similarity	NPD1779	Approved
0.621	Remote Similarity	NPD5141	Approved
0.6186	Remote Similarity	NPD4202	Approved
0.6182	Remote Similarity	NPD7645	Phase 2
0.6174	Remote Similarity	NPD7524	Approved
0.6161	Remote Similarity	NPD3667	Approved
0.6154	Remote Similarity	NPD6698	Approved
0.6154	Remote Similarity	NPD46	Approved
0.6148	Remote Similarity	NPD5286	Approved
0.6148	Remote Similarity	NPD4700	Approved
0.6148	Remote Similarity	NPD5285	Approved
0.6148	Remote Similarity	NPD4696	Approved
0.6132	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD5737	Approved
0.6121	Remote Similarity	NPD6672	Approved
0.6111	Remote Similarity	NPD3703	Phase 2
0.6107	Remote Similarity	NPD6274	Approved
0.6102	Remote Similarity	NPD7983	Approved
0.609	Remote Similarity	NPD7101	Approved
0.609	Remote Similarity	NPD7100	Approved
0.6087	Remote Similarity	NPD7521	Approved
0.6087	Remote Similarity	NPD8337	Approved
0.6087	Remote Similarity	NPD7334	Approved
0.6087	Remote Similarity	NPD6409	Approved
0.6087	Remote Similarity	NPD7146	Approved
0.6087	Remote Similarity	NPD5330	Approved
0.6087	Remote Similarity	NPD8336	Approved
0.6087	Remote Similarity	NPD6684	Approved
0.6083	Remote Similarity	NPD5695	Phase 3
0.6066	Remote Similarity	NPD5696	Approved
0.6066	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD5226	Approved
0.6048	Remote Similarity	NPD5224	Approved
0.6048	Remote Similarity	NPD5225	Approved
0.6048	Remote Similarity	NPD4633	Approved
0.6033	Remote Similarity	NPD5221	Approved
0.6033	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD5222	Approved
0.6033	Remote Similarity	NPD4697	Phase 3
0.6032	Remote Similarity	NPD4768	Approved
0.6032	Remote Similarity	NPD4767	Approved
0.6015	Remote Similarity	NPD6335	Approved
0.6	Remote Similarity	NPD6908	Approved
0.6	Remote Similarity	NPD5175	Approved
0.6	Remote Similarity	NPD5174	Approved
0.6	Remote Similarity	NPD6053	Discontinued
0.6	Remote Similarity	NPD6909	Approved
0.5985	Remote Similarity	NPD6868	Approved
0.5984	Remote Similarity	NPD5173	Approved
0.5983	Remote Similarity	NPD6903	Approved
0.5968	Remote Similarity	NPD5223	Approved
0.5966	Remote Similarity	NPD6411	Approved
0.5965	Remote Similarity	NPD6695	Phase 3
0.5963	Remote Similarity	NPD3702	Approved
0.595	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.594	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.594	Remote Similarity	NPD6317	Approved
0.5938	Remote Similarity	NPD4730	Approved
0.5938	Remote Similarity	NPD4729	Approved
0.5932	Remote Similarity	NPD4753	Phase 2
0.5917	Remote Similarity	NPD5778	Approved
0.5917	Remote Similarity	NPD5779	Approved
0.5915	Remote Similarity	NPD8338	Approved
0.5913	Remote Similarity	NPD3665	Phase 1
0.5913	Remote Similarity	NPD3666	Approved
0.5913	Remote Similarity	NPD3133	Approved
0.5897	Remote Similarity	NPD7750	Discontinued
0.5896	Remote Similarity	NPD6313	Approved
0.5896	Remote Similarity	NPD6314	Approved
0.5887	Remote Similarity	NPD5956	Approved
0.5887	Remote Similarity	NPD8418	Phase 2
0.5873	Remote Similarity	NPD4754	Approved

Structure

NPC469821 OpenBabel07101718322D 78 86 0 0 1 0 0 0 0 0999 V2000 -1.5617 4.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1319 -4.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6119 0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2606 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5340 -3.4953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 2.9439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8561 1.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8561 1.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8486 -0.9885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2098 -0.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2775 -0.7097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7121 -0.9885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4243 -0.9885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7121 1.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5171 -3.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8486 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8754 -1.6128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9191 -2.4889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9925 0.4943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8923 -1.7161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3888 -1.9992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3381 -1.6892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1364 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3113 -0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4057 -2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7909 -1.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8561 0.4943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8247 -1.3028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3550 -1.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1364 -0.9885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7134 -0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1492 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8561 0.4943 0.0000 C 0 0 1 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 -2.5682 1.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0161 2.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 -0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5950 0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 1.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0981 -4.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4564 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9022 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -2.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9698 -2.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7401 -0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0037 -3.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8416 -1.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9529 -2.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2268 -0.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 0.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 -0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 0.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 3 50 1 0 0 0 0 4 50 1 0 0 0 0 6 52 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 51 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 54 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 71 1 0 0 0 0 22 2 1 1 0 0 0 22 32 1 0 0 0 0 22 72 1 0 0 0 0 23 21 1 1 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 1 0 0 0 25 44 1 0 0 0 0 25 58 1 1 0 0 0 26 18 1 1 0 0 0 26 33 1 0 0 0 0 26 73 1 0 0 0 0 27 19 1 6 0 0 0 27 43 1 0 0 0 0 27 74 1 0 0 0 0 28 20 1 6 0 0 0 28 34 1 0 0 0 0 28 75 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 6 0 0 0 30 50 1 0 0 0 0 30 76 1 1 0 0 0 31 54 1 6 0 0 0 32 35 1 0 0 0 0 32 59 1 6 0 0 0 33 36 1 0 0 0 0 33 60 1 6 0 0 0 34 37 1 0 0 0 0 34 61 1 1 0 0 0 35 39 1 0 0 0 0 35 62 1 1 0 0 0 36 40 1 0 0 0 0 36 63 1 1 0 0 0 37 41 1 0 0 0 0 37 64 1 6 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 38 65 1 6 0 0 0 39 46 1 0 0 0 0 39 66 1 1 0 0 0 40 47 1 0 0 0 0 40 67 1 6 0 0 0 41 48 1 0 0 0 0 41 68 1 1 0 0 0 42 45 1 0 0 0 0 42 69 1 1 0 0 0 43 77 1 1 0 0 0 44 51 1 6 0 0 0 44 53 1 0 0 0 0 45 71 1 6 0 0 0 45 74 1 0 0 0 0 46 72 1 0 0 0 0 46 77 1 1 0 0 0 47 73 1 0 0 0 0 47 76 1 1 0 0 0 48 75 1 0 0 0 0 48 78 1 6 0 0 0 49 70 2 0 0 0 0 49 78 1 0 0 0 0 51 5 1 6 0 0 0 52 53 1 6 0 0 0 53 7 1 6 0 0 0 54 49 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	49862813
ChEMBL	CHEMBL1209875
ZINC

Physicochemical Properties

Molecular Weight:	1120.57
ALogP:	-6.1526
MLogP:	4.76
XLogP:	0.016
# Rotatable Bonds:	35
Polar Surface Area:	394.36
# H-Bond Aceptor:	24
# H-Bond Donor:	15
# Rings:	9
# Heavy Atoms:	78

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General Info & Identifiers & Properties
Structure MOL file
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