NPASS Natural Product

Natural Product: NPC127604

Natural Product ID:	NPC127604
Common Name:	(Z)-2,6-Dimethoxy-4-((E)-3-((Z)-2-Methylbut-2-Enoyloxy)Prop-1-Enyl)Phenyl 2-Methylbut-2-Enoate
IUPAC Name:	[(E)-3-[3,5-dimethoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C21H26O6
Standard InCHIKey:	DDRSRJPRVMERSF-XFQHEFLPSA-N
Standard InCHI:	InChI=1S/C21H26O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7-10,12-13H,11H2,1-6H3/b10-9+,14-7-,15-8-
Canonical SMILES:	C/C=C(C(=O)OC/C=C/c1cc(OC)c(c(c1)OC)OC(=O)/C(=CC)/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
NPO33008	heteroplexis micocephala	Species	NA	NA				PMID[19453174]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	4040	nM	3172136

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 NPC127604 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	220
0.1-0.2	1186
0.2-0.3	3362
0.3-0.4	7618
0.4-0.5	5180
0.5-0.6	2900
0.6-0.7	5660
0.7-0.8	4274
0.8-0.85	393
0.85-0.9	75
0.9-0.95	18
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9664	High Similarity	NPC288238
0.959	High Similarity	NPC194841
0.9516	High Similarity	NPC19242
0.9421	High Similarity	NPC108545
0.9412	High Similarity	NPC222175
0.9365	High Similarity	NPC5423
0.9291	High Similarity	NPC36437
0.9291	High Similarity	NPC241341
0.9291	High Similarity	NPC233018
0.9268	High Similarity	NPC27352
0.9213	High Similarity	NPC137669
0.9213	High Similarity	NPC245120
0.9098	High Similarity	NPC310373
0.907	High Similarity	NPC111635
0.9062	High Similarity	NPC319969
0.9055	High Similarity	NPC244799
0.9055	High Similarity	NPC240722
0.9048	High Similarity	NPC210674
0.9048	High Similarity	NPC474651
0.9048	High Similarity	NPC474623
0.9048	High Similarity	NPC109275
0.8976	High Similarity	NPC27239
0.8976	High Similarity	NPC123127
0.8976	High Similarity	NPC48315
0.8939	High Similarity	NPC43500
0.8939	High Similarity	NPC164148
0.8926	High Similarity	NPC159916
0.8923	High Similarity	NPC309953
0.8906	High Similarity	NPC476399
0.8906	High Similarity	NPC307042
0.8906	High Similarity	NPC79184
0.8862	High Similarity	NPC267064
0.8862	High Similarity	NPC199023
0.8852	High Similarity	NPC37858
0.8819	High Similarity	NPC474670
0.881	High Similarity	NPC300326
0.881	High Similarity	NPC58279
0.8806	High Similarity	NPC300611
0.88	High Similarity	NPC21238
0.8788	High Similarity	NPC286843
0.8779	High Similarity	NPC92830
0.877	High Similarity	NPC124916
0.877	High Similarity	NPC277460
0.8769	High Similarity	NPC123954
0.8722	High Similarity	NPC20796
0.872	High Similarity	NPC261661
0.8712	High Similarity	NPC224941
0.8712	High Similarity	NPC234865
0.8712	High Similarity	NPC311430
0.871	High Similarity	NPC472596
0.871	High Similarity	NPC180006
0.871	High Similarity	NPC163200
0.871	High Similarity	NPC235190
0.8702	High Similarity	NPC472522
0.8702	High Similarity	NPC288743
0.8676	High Similarity	NPC138212
0.8672	High Similarity	NPC474821
0.8657	High Similarity	NPC270256
0.8657	High Similarity	NPC13067
0.8655	High Similarity	NPC245552
0.8655	High Similarity	NPC203924
0.8651	High Similarity	NPC279379
0.8647	High Similarity	NPC167517
0.8636	High Similarity	NPC474600
0.8636	High Similarity	NPC309744
0.8629	High Similarity	NPC471504
0.8629	High Similarity	NPC473290
0.8607	High Similarity	NPC123948
0.8605	High Similarity	NPC474616
0.8594	High Similarity	NPC474632
0.8594	High Similarity	NPC101894
0.8582	High Similarity	NPC148835
0.8582	High Similarity	NPC76336
0.8582	High Similarity	NPC139548
0.8582	High Similarity	NPC95162
0.8582	High Similarity	NPC20511
0.8582	High Similarity	NPC52086
0.8571	High Similarity	NPC240915
0.8561	High Similarity	NPC36490
0.8561	High Similarity	NPC222036
0.8561	High Similarity	NPC7526
0.855	High Similarity	NPC73738
0.8548	High Similarity	NPC298796
0.8548	High Similarity	NPC281356
0.8537	High Similarity	NPC471498
0.8537	High Similarity	NPC471503
0.8516	High Similarity	NPC173608
0.8516	High Similarity	NPC271985
0.8512	High Similarity	NPC303522
0.8512	High Similarity	NPC204120
0.8507	High Similarity	NPC126682
0.8507	High Similarity	NPC471719
0.8507	High Similarity	NPC82271
0.8504	High Similarity	NPC273772
0.8504	High Similarity	NPC238810
0.8504	High Similarity	NPC109675
0.8496	Intermediate Similarity	NPC164269
0.8496	Intermediate Similarity	NPC127888
0.8496	Intermediate Similarity	NPC195343
0.8496	Intermediate Similarity	NPC55149
0.8496	Intermediate Similarity	NPC287182
0.8496	Intermediate Similarity	NPC260265
0.8496	Intermediate Similarity	NPC145769
0.8496	Intermediate Similarity	NPC307412
0.8496	Intermediate Similarity	NPC18804
0.8496	Intermediate Similarity	NPC267412
0.8496	Intermediate Similarity	NPC166672
0.8496	Intermediate Similarity	NPC147030
0.8496	Intermediate Similarity	NPC74655
0.8496	Intermediate Similarity	NPC47163
0.8496	Intermediate Similarity	NPC319859
0.8496	Intermediate Similarity	NPC84894
0.8496	Intermediate Similarity	NPC100986
0.8496	Intermediate Similarity	NPC198381
0.8496	Intermediate Similarity	NPC7163
0.8492	Intermediate Similarity	NPC114845
0.8489	Intermediate Similarity	NPC205361
0.8487	Intermediate Similarity	NPC165386
0.8485	Intermediate Similarity	NPC14248
0.8473	Intermediate Similarity	NPC299010
0.8468	Intermediate Similarity	NPC152306
0.8468	Intermediate Similarity	NPC265547
0.8467	Intermediate Similarity	NPC469564
0.8467	Intermediate Similarity	NPC46180
0.8462	Intermediate Similarity	NPC472519
0.8462	Intermediate Similarity	NPC474636
0.8456	Intermediate Similarity	NPC210478
0.8443	Intermediate Similarity	NPC294941
0.8438	Intermediate Similarity	NPC201667
0.8438	Intermediate Similarity	NPC73413
0.8438	Intermediate Similarity	NPC27671
0.8433	Intermediate Similarity	NPC471625
0.8433	Intermediate Similarity	NPC472424
0.8433	Intermediate Similarity	NPC281241
0.8433	Intermediate Similarity	NPC471909
0.8433	Intermediate Similarity	NPC211386
0.8433	Intermediate Similarity	NPC472521
0.8433	Intermediate Similarity	NPC86892
0.8433	Intermediate Similarity	NPC73071
0.8429	Intermediate Similarity	NPC476347
0.8429	Intermediate Similarity	NPC15577
0.8421	Intermediate Similarity	NPC471910
0.8421	Intermediate Similarity	NPC318400
0.8421	Intermediate Similarity	NPC207002
0.8421	Intermediate Similarity	NPC296624
0.8421	Intermediate Similarity	NPC167111
0.8421	Intermediate Similarity	NPC133956
0.8413	Intermediate Similarity	NPC204466
0.8413	Intermediate Similarity	NPC471877
0.8409	Intermediate Similarity	NPC29734
0.84	Intermediate Similarity	NPC475961
0.84	Intermediate Similarity	NPC69670
0.84	Intermediate Similarity	NPC254625
0.8385	Intermediate Similarity	NPC121740
0.8385	Intermediate Similarity	NPC224774
0.8385	Intermediate Similarity	NPC258567
0.8385	Intermediate Similarity	NPC474119
0.8382	Intermediate Similarity	NPC207516
0.8372	Intermediate Similarity	NPC471828
0.8372	Intermediate Similarity	NPC471827
0.837	Intermediate Similarity	NPC160727
0.837	Intermediate Similarity	NPC37468
0.837	Intermediate Similarity	NPC128529
0.837	Intermediate Similarity	NPC476455
0.837	Intermediate Similarity	NPC283019
0.837	Intermediate Similarity	NPC149320
0.837	Intermediate Similarity	NPC471630
0.837	Intermediate Similarity	NPC55615
0.837	Intermediate Similarity	NPC283331
0.837	Intermediate Similarity	NPC177281
0.8369	Intermediate Similarity	NPC93924
0.8369	Intermediate Similarity	NPC187398
0.8369	Intermediate Similarity	NPC476348
0.8369	Intermediate Similarity	NPC96294
0.8359	Intermediate Similarity	NPC472518
0.8357	Intermediate Similarity	NPC287275
0.8346	Intermediate Similarity	NPC70752
0.8345	Intermediate Similarity	NPC471763
0.8333	Intermediate Similarity	NPC202474
0.8333	Intermediate Similarity	NPC474617
0.8333	Intermediate Similarity	NPC113098
0.8321	Intermediate Similarity	NPC469453
0.8321	Intermediate Similarity	NPC31707
0.8321	Intermediate Similarity	NPC304747
0.8321	Intermediate Similarity	NPC267291
0.832	Intermediate Similarity	NPC96705
0.832	Intermediate Similarity	NPC63083
0.8319	Intermediate Similarity	NPC157473
0.8319	Intermediate Similarity	NPC258171
0.8319	Intermediate Similarity	NPC151530
0.831	Intermediate Similarity	NPC30688
0.831	Intermediate Similarity	NPC176903
0.8309	Intermediate Similarity	NPC474886
0.8309	Intermediate Similarity	NPC126206
0.8309	Intermediate Similarity	NPC155963
0.8308	Intermediate Similarity	NPC244364
0.8306	Intermediate Similarity	NPC128633
0.8306	Intermediate Similarity	NPC268317
0.8298	Intermediate Similarity	NPC183083
0.8298	Intermediate Similarity	NPC137352

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC127604 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	921
0.2-0.3	1775
0.3-0.4	2742
0.4-0.5	1731
0.5-0.6	1064
0.6-0.7	533
0.7-0.8	156
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8319	Intermediate Similarity	NPD1358	Approved
0.824	Intermediate Similarity	NPD5536	Phase 2
0.814	Intermediate Similarity	NPD2981	Phase 2
0.8083	Intermediate Similarity	NPD3134	Approved
0.8077	Intermediate Similarity	NPD2982	Phase 2
0.8077	Intermediate Similarity	NPD2983	Phase 2
0.8056	Intermediate Similarity	NPD1653	Approved
0.7923	Intermediate Similarity	NPD422	Phase 1
0.7862	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD3027	Phase 3
0.7852	Intermediate Similarity	NPD3817	Phase 2
0.7836	Intermediate Similarity	NPD3018	Phase 2
0.7803	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD3705	Approved
0.7778	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD230	Phase 1
0.7754	Intermediate Similarity	NPD447	Suspended
0.7697	Intermediate Similarity	NPD919	Approved
0.7671	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6799	Approved
0.7655	Intermediate Similarity	NPD4357	Discontinued
0.7638	Intermediate Similarity	NPD5283	Phase 1
0.7622	Intermediate Similarity	NPD1652	Phase 2
0.7616	Intermediate Similarity	NPD5353	Approved
0.7576	Intermediate Similarity	NPD3496	Discontinued
0.7571	Intermediate Similarity	NPD2653	Approved
0.7566	Intermediate Similarity	NPD3882	Suspended
0.7566	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7559	Intermediate Similarity	NPD5535	Approved
0.7557	Intermediate Similarity	NPD5691	Approved
0.7554	Intermediate Similarity	NPD1613	Approved
0.7554	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD1296	Phase 2
0.7534	Intermediate Similarity	NPD5297	Approved
0.7532	Intermediate Similarity	NPD5844	Phase 1
0.7518	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5124	Phase 1
0.75	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1933	Approved
0.75	Intermediate Similarity	NPD1778	Approved
0.7483	Intermediate Similarity	NPD1934	Approved
0.7483	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3146	Approved
0.7465	Intermediate Similarity	NPD3748	Approved
0.745	Intermediate Similarity	NPD3687	Approved
0.745	Intermediate Similarity	NPD3686	Approved
0.7445	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD2801	Approved
0.7432	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD5585	Approved
0.7419	Intermediate Similarity	NPD5494	Approved
0.7419	Intermediate Similarity	NPD9697	Approved
0.7415	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD2796	Approved
0.7391	Intermediate Similarity	NPD6832	Phase 2
0.7389	Intermediate Similarity	NPD5242	Approved
0.7381	Intermediate Similarity	NPD2684	Approved
0.7376	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD7199	Phase 2
0.7364	Intermediate Similarity	NPD1241	Discontinued
0.7351	Intermediate Similarity	NPD6599	Discontinued
0.7344	Intermediate Similarity	NPD228	Approved
0.7329	Intermediate Similarity	NPD4110	Phase 3
0.7329	Intermediate Similarity	NPD4628	Phase 3
0.7329	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7819	Suspended
0.7319	Intermediate Similarity	NPD9494	Approved
0.7308	Intermediate Similarity	NPD5677	Discontinued
0.7303	Intermediate Similarity	NPD6386	Approved
0.7303	Intermediate Similarity	NPD6385	Approved
0.7293	Intermediate Similarity	NPD1357	Approved
0.7292	Intermediate Similarity	NPD3539	Phase 1
0.7292	Intermediate Similarity	NPD1551	Phase 2
0.7287	Intermediate Similarity	NPD7843	Approved
0.7279	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD4908	Phase 1
0.7255	Intermediate Similarity	NPD37	Approved
0.7254	Intermediate Similarity	NPD4340	Discontinued
0.7252	Intermediate Similarity	NPD7157	Approved
0.7246	Intermediate Similarity	NPD1019	Discontinued
0.7241	Intermediate Similarity	NPD3540	Phase 1
0.7241	Intermediate Similarity	NPD7266	Discontinued
0.7239	Intermediate Similarity	NPD7549	Discontinued
0.7239	Intermediate Similarity	NPD17	Approved
0.7239	Intermediate Similarity	NPD4626	Approved
0.7226	Intermediate Similarity	NPD4966	Approved
0.7226	Intermediate Similarity	NPD4967	Phase 2
0.7226	Intermediate Similarity	NPD3225	Approved
0.7226	Intermediate Similarity	NPD4965	Approved
0.7218	Intermediate Similarity	NPD7533	Approved
0.7218	Intermediate Similarity	NPD1548	Phase 1
0.7218	Intermediate Similarity	NPD7534	Approved
0.7214	Intermediate Similarity	NPD7095	Approved
0.7211	Intermediate Similarity	NPD3750	Approved
0.7208	Intermediate Similarity	NPD1465	Phase 2
0.7206	Intermediate Similarity	NPD9717	Approved
0.7192	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD4060	Phase 1
0.7181	Intermediate Similarity	NPD1511	Approved
0.7179	Intermediate Similarity	NPD7075	Discontinued
0.717	Intermediate Similarity	NPD3926	Phase 2
0.7163	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD2219	Phase 1
0.7162	Intermediate Similarity	NPD6190	Approved
0.7161	Intermediate Similarity	NPD5402	Approved
0.7153	Intermediate Similarity	NPD6111	Discontinued
0.7153	Intermediate Similarity	NPD4359	Approved
0.7152	Intermediate Similarity	NPD5403	Approved
0.7152	Intermediate Similarity	NPD920	Approved
0.7152	Intermediate Similarity	NPD1247	Approved
0.7152	Intermediate Similarity	NPD8127	Discontinued
0.7143	Intermediate Similarity	NPD3818	Discontinued
0.7143	Intermediate Similarity	NPD6801	Discontinued
0.7143	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1408	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1243	Approved
0.7134	Intermediate Similarity	NPD6234	Discontinued
0.7133	Intermediate Similarity	NPD5401	Approved
0.7132	Intermediate Similarity	NPD1610	Phase 2
0.7125	Intermediate Similarity	NPD6166	Phase 2
0.7125	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4675	Approved
0.7124	Intermediate Similarity	NPD4678	Approved
0.7123	Intermediate Similarity	NPD1375	Discontinued
0.7114	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD6233	Phase 2
0.7107	Intermediate Similarity	NPD6232	Discontinued
0.7099	Intermediate Similarity	NPD7054	Approved
0.709	Intermediate Similarity	NPD9545	Approved
0.7086	Intermediate Similarity	NPD1512	Approved
0.7083	Intermediate Similarity	NPD6653	Approved
0.708	Intermediate Similarity	NPD1608	Approved
0.7078	Intermediate Similarity	NPD5090	Approved
0.7078	Intermediate Similarity	NPD7411	Suspended
0.7078	Intermediate Similarity	NPD5089	Approved
0.707	Intermediate Similarity	NPD6971	Discontinued
0.7059	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7074	Phase 3
0.7055	Intermediate Similarity	NPD7472	Approved
0.705	Intermediate Similarity	NPD3266	Approved
0.705	Intermediate Similarity	NPD3267	Approved
0.705	Intermediate Similarity	NPD2797	Approved
0.7042	Intermediate Similarity	NPD6798	Discontinued
0.7042	Intermediate Similarity	NPD411	Approved
0.704	Intermediate Similarity	NPD291	Approved
0.7037	Intermediate Similarity	NPD9268	Approved
0.7031	Intermediate Similarity	NPD290	Approved
0.703	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD4749	Approved
0.7027	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD6355	Discontinued
0.7012	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1091	Approved
0.7006	Intermediate Similarity	NPD7768	Phase 2
0.7	Intermediate Similarity	NPD7124	Phase 2
0.6993	Remote Similarity	NPD4210	Discontinued
0.6993	Remote Similarity	NPD4062	Phase 3
0.6987	Remote Similarity	NPD4585	Approved
0.698	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7473	Discontinued
0.6974	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD2492	Phase 1
0.6963	Remote Similarity	NPD1894	Discontinued
0.6959	Remote Similarity	NPD1549	Phase 2
0.6957	Remote Similarity	NPD9269	Phase 2
0.6948	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD4307	Phase 2
0.6944	Remote Similarity	NPD4140	Approved
0.6939	Remote Similarity	NPD2438	Suspended
0.6939	Remote Similarity	NPD2935	Discontinued
0.6929	Remote Similarity	NPD1203	Approved
0.6928	Remote Similarity	NPD7808	Phase 3
0.6923	Remote Similarity	NPD3268	Approved
0.6923	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6797	Phase 2
0.6908	Remote Similarity	NPD2532	Approved
0.6908	Remote Similarity	NPD2534	Approved
0.6908	Remote Similarity	NPD2533	Approved
0.6908	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD5763	Approved
0.6892	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD5762	Approved
0.6884	Remote Similarity	NPD1611	Approved
0.6875	Remote Similarity	NPD8032	Phase 2
0.6871	Remote Similarity	NPD1510	Phase 2
0.6867	Remote Similarity	NPD7038	Approved
0.6867	Remote Similarity	NPD7039	Approved
0.6867	Remote Similarity	NPD7251	Discontinued
0.6863	Remote Similarity	NPD2186	Approved
0.6857	Remote Similarity	NPD8651	Approved

Structure

NPC127604 OpenBabel07101719132D 27 27 0 0 0 0 0 0 0 0999 V2000 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 -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 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 2.5981 -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 0.8660 -1.5000 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 -5.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9976675
ChEMBL	CHEMBL1085911
ZINC

Physicochemical Properties

Molecular Weight:	374.17
ALogP:	2.901
MLogP:	3.11
XLogP:	4.165
# Rotatable Bonds:	16
Polar Surface Area:	71.06
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	27

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