NPASS Natural Product

Natural Product: NPC469564

Natural Product ID:	NPC469564
Common Name:	Altaicalarin A
IUPAC Name:	[2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C22H28O6
Standard InCHIKey:	XMZPTCCLQHPTRA-JYRVWZFOSA-N
Standard InCHI:	InChI=1S/C22H28O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)20(25)21(17)27-16(7)23/h8-9,11,19,24-25H,5,10H2,1-4,6-7H3/b13-8-
Canonical SMILES:	C/C=C(C(=O)OC(C(=C)c1cc(O)c(c(c1OC(=O)C)O)C)CC=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
NPO12711	Ligularia altaica	Species	Asteraceae	Eukaryota				PMID[20073490]

Biological Activity

Activity Type	# Activity
EC50	4

Activity Type	# Activity
Cell Line	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	EC50	=	3.4	ug/ml	17279798
NPT2	Others	Unspecified		EC50	=	0.9	ug/ml	17279798
NPT91	Cell Line	KB	Homo sapiens	EC50	=	1	ug/ml	17279798
NPT83	Cell Line	MCF7	Homo sapiens	EC50	=	0.8	ug/ml	17279798

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 NPC469564 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	230
0.1-0.2	1029
0.2-0.3	2627
0.3-0.4	6053
0.4-0.5	7287
0.5-0.6	2542
0.6-0.7	4424
0.7-0.8	5837
0.8-0.85	729
0.85-0.9	127
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9407	High Similarity	NPC252095
0.9118	High Similarity	NPC474810
0.9111	High Similarity	NPC147317
0.9065	High Similarity	NPC13067
0.8993	High Similarity	NPC476171
0.8993	High Similarity	NPC52086
0.8993	High Similarity	NPC148835
0.8993	High Similarity	NPC139548
0.8993	High Similarity	NPC95162
0.8993	High Similarity	NPC20511
0.8993	High Similarity	NPC76336
0.8971	High Similarity	NPC142530
0.8966	High Similarity	NPC30688
0.8966	High Similarity	NPC176903
0.8944	High Similarity	NPC7439
0.8944	High Similarity	NPC256555
0.8944	High Similarity	NPC91492
0.8944	High Similarity	NPC110067
0.8944	High Similarity	NPC34245
0.8936	High Similarity	NPC300611
0.8929	High Similarity	NPC43500
0.8929	High Similarity	NPC164148
0.8921	High Similarity	NPC82271
0.8921	High Similarity	NPC126682
0.8905	High Similarity	NPC474635
0.8904	High Similarity	NPC21184
0.8904	High Similarity	NPC205727
0.8904	High Similarity	NPC120426
0.8904	High Similarity	NPC294522
0.8897	High Similarity	NPC220935
0.8889	High Similarity	NPC205361
0.8881	High Similarity	NPC471763
0.8857	High Similarity	NPC105493
0.8841	High Similarity	NPC277021
0.8828	High Similarity	NPC178129
0.8828	High Similarity	NPC476347
0.8811	High Similarity	NPC138212
0.8792	High Similarity	NPC62903
0.8792	High Similarity	NPC7178
0.8784	High Similarity	NPC120774
0.8784	High Similarity	NPC163598
0.8784	High Similarity	NPC264875
0.8777	High Similarity	NPC92830
0.8768	High Similarity	NPC319969
0.8767	High Similarity	NPC476348
0.8767	High Similarity	NPC139839
0.8767	High Similarity	NPC187398
0.8733	High Similarity	NPC155015
0.8733	High Similarity	NPC142479
0.8725	High Similarity	NPC149735
0.8716	High Similarity	NPC225129
0.8716	High Similarity	NPC213197
0.8714	High Similarity	NPC281521
0.8714	High Similarity	NPC201357
0.8714	High Similarity	NPC255147
0.8714	High Similarity	NPC134968
0.8707	High Similarity	NPC113790
0.8705	High Similarity	NPC26673
0.8705	High Similarity	NPC241341
0.8705	High Similarity	NPC233018
0.8705	High Similarity	NPC36437
0.8699	High Similarity	NPC275125
0.8699	High Similarity	NPC170239
0.8699	High Similarity	NPC15577
0.8699	High Similarity	NPC97937
0.8681	High Similarity	NPC236419
0.8676	High Similarity	NPC474670
0.8671	High Similarity	NPC279851
0.8671	High Similarity	NPC472520
0.8652	High Similarity	NPC476698
0.8652	High Similarity	NPC472334
0.8652	High Similarity	NPC472336
0.8643	High Similarity	NPC111635
0.8639	High Similarity	NPC48366
0.8633	High Similarity	NPC137669
0.8633	High Similarity	NPC137949
0.863	High Similarity	NPC475896
0.863	High Similarity	NPC268515
0.863	High Similarity	NPC40222
0.8613	High Similarity	NPC109275
0.8613	High Similarity	NPC19694
0.8609	High Similarity	NPC476642
0.8603	High Similarity	NPC112596
0.8603	High Similarity	NPC474632
0.8603	High Similarity	NPC245060
0.86	High Similarity	NPC476154
0.8593	High Similarity	NPC469568
0.8592	High Similarity	NPC103976
0.8592	High Similarity	NPC474886
0.8592	High Similarity	NPC474282
0.8592	High Similarity	NPC102904
0.8592	High Similarity	NPC326797
0.8592	High Similarity	NPC176051
0.8592	High Similarity	NPC38874
0.8592	High Similarity	NPC107551
0.8591	High Similarity	NPC213382
0.8591	High Similarity	NPC164527
0.8582	High Similarity	NPC135414
0.8582	High Similarity	NPC472337
0.8581	High Similarity	NPC313334
0.8581	High Similarity	NPC474393
0.8581	High Similarity	NPC474347
0.8581	High Similarity	NPC206264
0.8581	High Similarity	NPC212670
0.8571	High Similarity	NPC269528
0.8571	High Similarity	NPC231149
0.8571	High Similarity	NPC37196
0.8571	High Similarity	NPC94236
0.8562	High Similarity	NPC292256
0.8562	High Similarity	NPC125617
0.8561	High Similarity	NPC73738
0.8561	High Similarity	NPC82503
0.8552	High Similarity	NPC230157
0.8552	High Similarity	NPC477616
0.8552	High Similarity	NPC6568
0.8551	High Similarity	NPC158477
0.8551	High Similarity	NPC48315
0.854	High Similarity	NPC216836
0.854	High Similarity	NPC474821
0.8531	High Similarity	NPC151946
0.8523	High Similarity	NPC285527
0.8523	High Similarity	NPC477381
0.8523	High Similarity	NPC470916
0.8523	High Similarity	NPC106334
0.8521	High Similarity	NPC26954
0.8521	High Similarity	NPC38099
0.8521	High Similarity	NPC286843
0.8514	High Similarity	NPC96294
0.8511	High Similarity	NPC309953
0.85	High Similarity	NPC245120
0.85	High Similarity	NPC161203
0.8489	Intermediate Similarity	NPC214860
0.8489	Intermediate Similarity	NPC19242
0.8489	Intermediate Similarity	NPC244799
0.8489	Intermediate Similarity	NPC240722
0.8483	Intermediate Similarity	NPC472335
0.8483	Intermediate Similarity	NPC472332
0.8481	Intermediate Similarity	NPC476279
0.8478	Intermediate Similarity	NPC266691
0.8478	Intermediate Similarity	NPC474636
0.8477	Intermediate Similarity	NPC150442
0.8472	Intermediate Similarity	NPC160283
0.8472	Intermediate Similarity	NPC254759
0.8472	Intermediate Similarity	NPC267291
0.8467	Intermediate Similarity	NPC127604
0.8467	Intermediate Similarity	NPC477379
0.8462	Intermediate Similarity	NPC276490
0.8462	Intermediate Similarity	NPC126206
0.8462	Intermediate Similarity	NPC155963
0.8451	Intermediate Similarity	NPC94750
0.8451	Intermediate Similarity	NPC112939
0.8451	Intermediate Similarity	NPC234865
0.8451	Intermediate Similarity	NPC470356
0.8451	Intermediate Similarity	NPC474206
0.8451	Intermediate Similarity	NPC472521
0.8451	Intermediate Similarity	NPC121812
0.8451	Intermediate Similarity	NPC234333
0.8451	Intermediate Similarity	NPC260898
0.8451	Intermediate Similarity	NPC112246
0.8451	Intermediate Similarity	NPC47398
0.8446	Intermediate Similarity	NPC472333
0.8446	Intermediate Similarity	NPC41844
0.8446	Intermediate Similarity	NPC208507
0.8444	Intermediate Similarity	NPC246967
0.844	Intermediate Similarity	NPC475840
0.844	Intermediate Similarity	NPC472522
0.8435	Intermediate Similarity	NPC476450
0.8435	Intermediate Similarity	NPC163898
0.8421	Intermediate Similarity	NPC8712
0.8421	Intermediate Similarity	NPC268484
0.8421	Intermediate Similarity	NPC77430
0.8417	Intermediate Similarity	NPC27239
0.8417	Intermediate Similarity	NPC123127
0.8417	Intermediate Similarity	NPC45824
0.8414	Intermediate Similarity	NPC471389
0.8414	Intermediate Similarity	NPC224876
0.8414	Intermediate Similarity	NPC195357
0.8414	Intermediate Similarity	NPC83375
0.8414	Intermediate Similarity	NPC152771
0.8414	Intermediate Similarity	NPC311530
0.8414	Intermediate Similarity	NPC247291
0.8411	Intermediate Similarity	NPC176186
0.8411	Intermediate Similarity	NPC53587
0.8411	Intermediate Similarity	NPC169404
0.8406	Intermediate Similarity	NPC236760
0.8403	Intermediate Similarity	NPC245207
0.8403	Intermediate Similarity	NPC292882
0.8403	Intermediate Similarity	NPC270256
0.8403	Intermediate Similarity	NPC127218
0.8403	Intermediate Similarity	NPC319647
0.8403	Intermediate Similarity	NPC25966
0.84	Intermediate Similarity	NPC114740
0.8397	Intermediate Similarity	NPC55121
0.8397	Intermediate Similarity	NPC174311
0.8394	Intermediate Similarity	NPC300326
0.8394	Intermediate Similarity	NPC58279
0.8392	Intermediate Similarity	NPC16435
0.8392	Intermediate Similarity	NPC309031
0.8392	Intermediate Similarity	NPC471719
0.8392	Intermediate Similarity	NPC474639

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469564 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	239
0.1-0.2	845
0.2-0.3	1885
0.3-0.4	2620
0.4-0.5	1817
0.5-0.6	1054
0.6-0.7	538
0.7-0.8	155
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8581	High Similarity	NPD1653	Approved
0.8194	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD3027	Phase 3
0.8137	Intermediate Similarity	NPD5844	Phase 1
0.8112	Intermediate Similarity	NPD1613	Approved
0.8112	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1934	Approved
0.7987	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD2801	Approved
0.7899	Intermediate Similarity	NPD3496	Discontinued
0.7842	Intermediate Similarity	NPD422	Phase 1
0.7834	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD230	Phase 1
0.7808	Intermediate Similarity	NPD447	Suspended
0.775	Intermediate Similarity	NPD6234	Discontinued
0.7736	Intermediate Similarity	NPD3882	Suspended
0.773	Intermediate Similarity	NPD4749	Approved
0.7722	Intermediate Similarity	NPD1465	Phase 2
0.7682	Intermediate Similarity	NPD1652	Phase 2
0.7673	Intermediate Similarity	NPD3817	Phase 2
0.7673	Intermediate Similarity	NPD5402	Approved
0.7636	Intermediate Similarity	NPD3818	Discontinued
0.7622	Intermediate Similarity	NPD6166	Phase 2
0.7622	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1551	Phase 2
0.7571	Intermediate Similarity	NPD1778	Approved
0.7568	Intermediate Similarity	NPD5124	Phase 1
0.7568	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD37	Approved
0.7545	Intermediate Similarity	NPD7074	Phase 3
0.7516	Intermediate Similarity	NPD4628	Phase 3
0.7516	Intermediate Similarity	NPD4967	Phase 2
0.7516	Intermediate Similarity	NPD4966	Approved
0.7516	Intermediate Similarity	NPD4965	Approved
0.7515	Intermediate Similarity	NPD7549	Discontinued
0.75	Intermediate Similarity	NPD6232	Discontinued
0.7485	Intermediate Similarity	NPD7054	Approved
0.7484	Intermediate Similarity	NPD1511	Approved
0.7483	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD7075	Discontinued
0.744	Intermediate Similarity	NPD7472	Approved
0.7436	Intermediate Similarity	NPD2534	Approved
0.7436	Intermediate Similarity	NPD2533	Approved
0.7436	Intermediate Similarity	NPD2532	Approved
0.7434	Intermediate Similarity	NPD7266	Discontinued
0.7425	Intermediate Similarity	NPD7228	Approved
0.7421	Intermediate Similarity	NPD6599	Discontinued
0.7415	Intermediate Similarity	NPD4625	Phase 3
0.7391	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD1512	Approved
0.7389	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD4060	Phase 1
0.7378	Intermediate Similarity	NPD5494	Approved
0.7372	Intermediate Similarity	NPD6799	Approved
0.7368	Intermediate Similarity	NPD2935	Discontinued
0.7368	Intermediate Similarity	NPD6099	Approved
0.7368	Intermediate Similarity	NPD6100	Approved
0.7365	Intermediate Similarity	NPD7473	Discontinued
0.7355	Intermediate Similarity	NPD6190	Approved
0.7353	Intermediate Similarity	NPD6559	Discontinued
0.7347	Intermediate Similarity	NPD4908	Phase 1
0.7343	Intermediate Similarity	NPD1091	Approved
0.7342	Intermediate Similarity	NPD5403	Approved
0.7338	Intermediate Similarity	NPD6671	Approved
0.7333	Intermediate Similarity	NPD7199	Phase 2
0.7329	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD4626	Approved
0.732	Intermediate Similarity	NPD5762	Approved
0.732	Intermediate Similarity	NPD5763	Approved
0.731	Intermediate Similarity	NPD6696	Suspended
0.7299	Intermediate Similarity	NPD228	Approved
0.7296	Intermediate Similarity	NPD3687	Approved
0.7296	Intermediate Similarity	NPD3686	Approved
0.7294	Intermediate Similarity	NPD6797	Phase 2
0.729	Intermediate Similarity	NPD3750	Approved
0.7285	Intermediate Similarity	NPD6653	Approved
0.7279	Intermediate Similarity	NPD2237	Approved
0.7279	Intermediate Similarity	NPD2861	Phase 2
0.7273	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD2797	Approved
0.7257	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD5691	Approved
0.7251	Intermediate Similarity	NPD7251	Discontinued
0.7248	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD411	Approved
0.7248	Intermediate Similarity	NPD7985	Registered
0.7246	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD8127	Discontinued
0.7226	Intermediate Similarity	NPD6674	Discontinued
0.7222	Intermediate Similarity	NPD6801	Discontinued
0.7222	Intermediate Similarity	NPD1611	Approved
0.7222	Intermediate Similarity	NPD1610	Phase 2
0.7215	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD5401	Approved
0.7212	Intermediate Similarity	NPD919	Approved
0.7209	Intermediate Similarity	NPD7808	Phase 3
0.7205	Intermediate Similarity	NPD4380	Phase 2
0.72	Intermediate Similarity	NPD6233	Phase 2
0.7192	Intermediate Similarity	NPD3225	Approved
0.719	Intermediate Similarity	NPD4308	Phase 3
0.7184	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD1548	Phase 1
0.7179	Intermediate Similarity	NPD4110	Phase 3
0.7179	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7819	Suspended
0.7172	Intermediate Similarity	NPD9717	Approved
0.717	Intermediate Similarity	NPD2676	Approved
0.717	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD2675	Approved
0.7162	Intermediate Similarity	NPD3018	Phase 2
0.7161	Intermediate Similarity	NPD1549	Phase 2
0.7152	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6032	Approved
0.7133	Intermediate Similarity	NPD6798	Discontinued
0.7133	Intermediate Similarity	NPD3268	Approved
0.7132	Intermediate Similarity	NPD290	Approved
0.7125	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6355	Discontinued
0.7103	Intermediate Similarity	NPD3705	Approved
0.7097	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6005	Phase 3
0.7097	Intermediate Similarity	NPD6004	Phase 3
0.7097	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6002	Phase 3
0.7091	Intermediate Similarity	NPD7768	Phase 2
0.7078	Intermediate Similarity	NPD7033	Discontinued
0.707	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1607	Approved
0.7055	Intermediate Similarity	NPD7411	Suspended
0.7055	Intermediate Similarity	NPD9269	Phase 2
0.7051	Intermediate Similarity	NPD2424	Discontinued
0.7047	Intermediate Similarity	NPD9494	Approved
0.7044	Intermediate Similarity	NPD4357	Discontinued
0.7037	Intermediate Similarity	NPD3111	Phase 1
0.7037	Intermediate Similarity	NPD3226	Approved
0.7037	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2796	Approved
0.703	Intermediate Similarity	NPD5353	Approved
0.7029	Intermediate Similarity	NPD4750	Phase 3
0.7027	Intermediate Similarity	NPD1203	Approved
0.7024	Intermediate Similarity	NPD1247	Approved
0.7024	Intermediate Similarity	NPD6959	Discontinued
0.702	Intermediate Similarity	NPD1296	Phase 2
0.7007	Intermediate Similarity	NPD2982	Phase 2
0.7007	Intermediate Similarity	NPD2983	Phase 2
0.7007	Intermediate Similarity	NPD1358	Approved
0.7006	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6832	Phase 2
0.6993	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD5536	Phase 2
0.6993	Remote Similarity	NPD1933	Approved
0.6968	Remote Similarity	NPD1510	Phase 2
0.6968	Remote Similarity	NPD3748	Approved
0.6957	Remote Similarity	NPD2684	Approved
0.6954	Remote Similarity	NPD7039	Approved
0.6954	Remote Similarity	NPD7095	Approved
0.6954	Remote Similarity	NPD7240	Approved
0.6954	Remote Similarity	NPD7038	Approved
0.6951	Remote Similarity	NPD5090	Approved
0.6951	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5089	Approved
0.6939	Remote Similarity	NPD2981	Phase 2
0.6939	Remote Similarity	NPD1608	Approved
0.6937	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1240	Approved
0.6928	Remote Similarity	NPD4307	Phase 2
0.6928	Remote Similarity	NPD3620	Phase 2
0.6919	Remote Similarity	NPD3751	Discontinued
0.6918	Remote Similarity	NPD2219	Phase 1
0.691	Remote Similarity	NPD6843	Phase 3
0.691	Remote Similarity	NPD6842	Approved
0.691	Remote Similarity	NPD6841	Approved
0.6908	Remote Similarity	NPD1048	Approved
0.6894	Remote Similarity	NPD1578	Phase 2
0.6889	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD4340	Discontinued
0.6879	Remote Similarity	NPD2346	Discontinued
0.6879	Remote Similarity	NPD7843	Approved
0.6879	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD8313	Approved
0.6875	Remote Similarity	NPD7644	Approved
0.6875	Remote Similarity	NPD8312	Approved
0.6867	Remote Similarity	NPD1019	Discontinued
0.6864	Remote Similarity	NPD6746	Phase 2

Structure

NPC469564 OpenBabel07101719512D 28 28 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 -1.7321 2.0000 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -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 0.8660 0.5000 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 2.5981 0.5000 0.0000 C 0 0 3 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 0.0000 0.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 23 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46186370
ChEMBL	CHEMBL1087543
ZINC

Physicochemical Properties

Molecular Weight:	388.19
ALogP:	3.1761
MLogP:	3.22
XLogP:	3.453
# Rotatable Bonds:	17
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	28

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