NPASS Natural Product

Natural Product: NPC122117

Natural Product ID:	NPC122117
Common Name:	8-O-(P-Coumaroyl)-5Beta-Hydroperoxy-1(10)E,4(15)-Humuladien-8Alpha-Ol
IUPAC Name:	[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C24H32O5
Standard InCHIKey:	ZDRHNSQPEYXBDI-BBVNVTRHSA-N
Standard InCHI:	InChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1
Canonical SMILES:	OO[C@H]1CC(C)(C)C[C@@H](OC(=O)/C=C/c2ccc(cc2)O)C/C(=C/CCC1=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
NPO11344.1	Pilea cavaleriei	Under-species	NA	NA				PMID[19700322]

Biological Activity

Activity Type	# Activity
IC50	3
MIC	1

Activity Type	# Activity
Cell Line	3
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	45	ug/ml	19914074
NPT81	Cell Line	A549	Homo sapiens	IC50	=	33.35	ug/ml	19914074
NPT111	Cell Line	K562	Homo sapiens	IC50	=	57.39	ug/ml	20167479
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	23.39	ug/ml	16137881

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 NPC122117 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	157
0.1-0.2	792
0.2-0.3	1616
0.3-0.4	4086
0.4-0.5	8567
0.5-0.6	4766
0.6-0.7	8341
0.7-0.8	2440
0.8-0.85	108
0.85-0.9	14
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.945	High Similarity	NPC139946
0.9	High Similarity	NPC204579
0.8843	High Similarity	NPC110211
0.8839	High Similarity	NPC183700
0.8716	High Similarity	NPC304638
0.8584	High Similarity	NPC75272
0.8584	High Similarity	NPC471954
0.8571	High Similarity	NPC260952
0.8559	High Similarity	NPC203124
0.8559	High Similarity	NPC309434
0.8547	High Similarity	NPC123559
0.8532	High Similarity	NPC253746
0.8525	High Similarity	NPC474532
0.8525	High Similarity	NPC265413
0.8525	High Similarity	NPC10154
0.8509	High Similarity	NPC63345
0.8496	Intermediate Similarity	NPC206341
0.8455	Intermediate Similarity	NPC137416
0.844	Intermediate Similarity	NPC171843
0.843	Intermediate Similarity	NPC147654
0.8393	Intermediate Similarity	NPC127676
0.839	Intermediate Similarity	NPC281277
0.8387	Intermediate Similarity	NPC61181
0.8347	Intermediate Similarity	NPC470849
0.8347	Intermediate Similarity	NPC470848
0.8333	Intermediate Similarity	NPC194979
0.8333	Intermediate Similarity	NPC31274
0.8333	Intermediate Similarity	NPC470039
0.832	Intermediate Similarity	NPC103533
0.8306	Intermediate Similarity	NPC49938
0.8305	Intermediate Similarity	NPC233669
0.8281	Intermediate Similarity	NPC302844
0.8261	Intermediate Similarity	NPC265211
0.8261	Intermediate Similarity	NPC306045
0.8261	Intermediate Similarity	NPC79543
0.825	Intermediate Similarity	NPC27633
0.825	Intermediate Similarity	NPC94298
0.823	Intermediate Similarity	NPC303141
0.823	Intermediate Similarity	NPC243677
0.8226	Intermediate Similarity	NPC469568
0.8226	Intermediate Similarity	NPC184219
0.822	Intermediate Similarity	NPC328593
0.822	Intermediate Similarity	NPC33749
0.822	Intermediate Similarity	NPC235250
0.822	Intermediate Similarity	NPC41851
0.822	Intermediate Similarity	NPC261453
0.8211	Intermediate Similarity	NPC52097
0.8205	Intermediate Similarity	NPC290353
0.8205	Intermediate Similarity	NPC42911
0.8205	Intermediate Similarity	NPC153795
0.8203	Intermediate Similarity	NPC46137
0.8203	Intermediate Similarity	NPC235294
0.8197	Intermediate Similarity	NPC476872
0.8189	Intermediate Similarity	NPC86257
0.8189	Intermediate Similarity	NPC288290
0.8182	Intermediate Similarity	NPC141791
0.8182	Intermediate Similarity	NPC263386
0.8175	Intermediate Similarity	NPC45224
0.8175	Intermediate Similarity	NPC106677
0.8175	Intermediate Similarity	NPC471881
0.8175	Intermediate Similarity	NPC471882
0.8175	Intermediate Similarity	NPC156692
0.8175	Intermediate Similarity	NPC35288
0.8175	Intermediate Similarity	NPC173150
0.8175	Intermediate Similarity	NPC288416
0.8158	Intermediate Similarity	NPC92623
0.8158	Intermediate Similarity	NPC135464
0.8151	Intermediate Similarity	NPC296526
0.8151	Intermediate Similarity	NPC474967
0.814	Intermediate Similarity	NPC323379
0.814	Intermediate Similarity	NPC327204
0.8136	Intermediate Similarity	NPC176730
0.8136	Intermediate Similarity	NPC264558
0.8136	Intermediate Similarity	NPC95381
0.8136	Intermediate Similarity	NPC123175
0.813	Intermediate Similarity	NPC11724
0.8125	Intermediate Similarity	NPC94343
0.811	Intermediate Similarity	NPC469453
0.811	Intermediate Similarity	NPC219923
0.811	Intermediate Similarity	NPC473744
0.811	Intermediate Similarity	NPC2596
0.8106	Intermediate Similarity	NPC170718
0.8095	Intermediate Similarity	NPC471157
0.8083	Intermediate Similarity	NPC131192
0.8083	Intermediate Similarity	NPC128249
0.808	Intermediate Similarity	NPC60517
0.808	Intermediate Similarity	NPC146886
0.808	Intermediate Similarity	NPC20443
0.8077	Intermediate Similarity	NPC477281
0.8077	Intermediate Similarity	NPC477280
0.8077	Intermediate Similarity	NPC19719
0.8073	Intermediate Similarity	NPC32977
0.8073	Intermediate Similarity	NPC81010
0.807	Intermediate Similarity	NPC154899
0.807	Intermediate Similarity	NPC233396
0.8065	Intermediate Similarity	NPC67300
0.8062	Intermediate Similarity	NPC138777
0.8062	Intermediate Similarity	NPC225384
0.8062	Intermediate Similarity	NPC478255
0.8062	Intermediate Similarity	NPC246869
0.8053	Intermediate Similarity	NPC470202
0.8053	Intermediate Similarity	NPC62351
0.8051	Intermediate Similarity	NPC199462
0.8051	Intermediate Similarity	NPC17693
0.8047	Intermediate Similarity	NPC30174
0.8047	Intermediate Similarity	NPC214246
0.8034	Intermediate Similarity	NPC231251
0.8034	Intermediate Similarity	NPC25067
0.8034	Intermediate Similarity	NPC88868
0.8031	Intermediate Similarity	NPC121740
0.8031	Intermediate Similarity	NPC258567
0.8031	Intermediate Similarity	NPC224774
0.8017	Intermediate Similarity	NPC65791
0.8017	Intermediate Similarity	NPC476266
0.8017	Intermediate Similarity	NPC610
0.8017	Intermediate Similarity	NPC145023
0.8017	Intermediate Similarity	NPC175799
0.8017	Intermediate Similarity	NPC200988
0.8016	Intermediate Similarity	NPC83218
0.8016	Intermediate Similarity	NPC126991
0.8015	Intermediate Similarity	NPC11266
0.8	Intermediate Similarity	NPC326447
0.8	Intermediate Similarity	NPC23402
0.8	Intermediate Similarity	NPC313650
0.7982	Intermediate Similarity	NPC2518
0.7969	Intermediate Similarity	NPC225307
0.7966	Intermediate Similarity	NPC470355
0.7966	Intermediate Similarity	NPC226250
0.7965	Intermediate Similarity	NPC472585
0.7955	Intermediate Similarity	NPC173569
0.7955	Intermediate Similarity	NPC263829
0.7955	Intermediate Similarity	NPC477874
0.7953	Intermediate Similarity	NPC252114
0.7951	Intermediate Similarity	NPC275519
0.7951	Intermediate Similarity	NPC86198
0.7941	Intermediate Similarity	NPC204644
0.7939	Intermediate Similarity	NPC155209
0.7939	Intermediate Similarity	NPC31849
0.7939	Intermediate Similarity	NPC168799
0.7937	Intermediate Similarity	NPC221798
0.7934	Intermediate Similarity	NPC301651
0.7934	Intermediate Similarity	NPC473556
0.7931	Intermediate Similarity	NPC151530
0.7931	Intermediate Similarity	NPC157473
0.7926	Intermediate Similarity	NPC172311
0.7923	Intermediate Similarity	NPC473777
0.7923	Intermediate Similarity	NPC272650
0.7923	Intermediate Similarity	NPC198388
0.7923	Intermediate Similarity	NPC267336
0.792	Intermediate Similarity	NPC132518
0.792	Intermediate Similarity	NPC327070
0.792	Intermediate Similarity	NPC325301
0.792	Intermediate Similarity	NPC477151
0.7917	Intermediate Similarity	NPC217472
0.7913	Intermediate Similarity	NPC238115
0.7899	Intermediate Similarity	NPC26615
0.7895	Intermediate Similarity	NPC179686
0.7895	Intermediate Similarity	NPC249817
0.7891	Intermediate Similarity	NPC243688
0.7886	Intermediate Similarity	NPC70084
0.7886	Intermediate Similarity	NPC109371
0.7886	Intermediate Similarity	NPC470214
0.7886	Intermediate Similarity	NPC470215
0.7883	Intermediate Similarity	NPC469615
0.7881	Intermediate Similarity	NPC473809
0.7881	Intermediate Similarity	NPC222905
0.7879	Intermediate Similarity	NPC106406
0.7879	Intermediate Similarity	NPC194970
0.7879	Intermediate Similarity	NPC169398
0.7879	Intermediate Similarity	NPC135127
0.7863	Intermediate Similarity	NPC5419
0.7863	Intermediate Similarity	NPC18074
0.7863	Intermediate Similarity	NPC61
0.7863	Intermediate Similarity	NPC194277
0.7863	Intermediate Similarity	NPC25581
0.7863	Intermediate Similarity	NPC291837
0.7857	Intermediate Similarity	NPC14141
0.7857	Intermediate Similarity	NPC474275
0.7857	Intermediate Similarity	NPC224208
0.7857	Intermediate Similarity	NPC236981
0.7857	Intermediate Similarity	NPC174991
0.7846	Intermediate Similarity	NPC113098
0.7845	Intermediate Similarity	NPC136962
0.7845	Intermediate Similarity	NPC176971
0.7838	Intermediate Similarity	NPC286006
0.7838	Intermediate Similarity	NPC246679
0.7836	Intermediate Similarity	NPC216940
0.7836	Intermediate Similarity	NPC198621
0.7836	Intermediate Similarity	NPC22676
0.7836	Intermediate Similarity	NPC475482
0.7836	Intermediate Similarity	NPC131198
0.7833	Intermediate Similarity	NPC190212
0.7826	Intermediate Similarity	NPC469683
0.7818	Intermediate Similarity	NPC325292
0.7818	Intermediate Similarity	NPC181709
0.7818	Intermediate Similarity	NPC138117
0.7812	Intermediate Similarity	NPC213552
0.7812	Intermediate Similarity	NPC120225
0.7807	Intermediate Similarity	NPC91461
0.7807	Intermediate Similarity	NPC471578

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC122117 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	726
0.2-0.3	1336
0.3-0.4	2394
0.4-0.5	2384
0.5-0.6	1305
0.6-0.7	765
0.7-0.8	84
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.825	Intermediate Similarity	NPD9545	Approved
0.8	Intermediate Similarity	NPD3134	Approved
0.7931	Intermediate Similarity	NPD1358	Approved
0.7778	Intermediate Similarity	NPD7266	Discontinued
0.7748	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7737	Intermediate Similarity	NPD4628	Phase 3
0.7698	Intermediate Similarity	NPD422	Phase 1
0.7679	Intermediate Similarity	NPD2860	Approved
0.7679	Intermediate Similarity	NPD2859	Approved
0.7619	Intermediate Similarity	NPD3496	Discontinued
0.7615	Intermediate Similarity	NPD5736	Approved
0.7589	Intermediate Similarity	NPD2933	Approved
0.7589	Intermediate Similarity	NPD2934	Approved
0.7576	Intermediate Similarity	NPD3764	Approved
0.7561	Intermediate Similarity	NPD7157	Approved
0.754	Intermediate Similarity	NPD4626	Approved
0.75	Intermediate Similarity	NPD940	Approved
0.75	Intermediate Similarity	NPD846	Approved
0.7482	Intermediate Similarity	NPD8166	Discontinued
0.7479	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7478	Intermediate Similarity	NPD3020	Approved
0.746	Intermediate Similarity	NPD5691	Approved
0.7459	Intermediate Similarity	NPD7843	Approved
0.7459	Intermediate Similarity	NPD5535	Approved
0.7444	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD2684	Approved
0.741	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5124	Phase 1
0.7407	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD1778	Approved
0.7398	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD6663	Approved
0.7377	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1809	Phase 2
0.736	Intermediate Similarity	NPD9493	Approved
0.7344	Intermediate Similarity	NPD3847	Discontinued
0.7288	Intermediate Similarity	NPD6647	Phase 2
0.7279	Intermediate Similarity	NPD4340	Discontinued
0.7279	Intermediate Similarity	NPD230	Phase 1
0.7248	Intermediate Similarity	NPD111	Approved
0.7239	Intermediate Similarity	NPD7095	Approved
0.7234	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD4060	Phase 1
0.7206	Intermediate Similarity	NPD4140	Approved
0.7185	Intermediate Similarity	NPD6798	Discontinued
0.7183	Intermediate Similarity	NPD6190	Approved
0.7174	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7097	Phase 1
0.7164	Intermediate Similarity	NPD4908	Phase 1
0.7153	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD4198	Discontinued
0.7131	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD7033	Discontinued
0.7121	Intermediate Similarity	NPD8651	Approved
0.712	Intermediate Similarity	NPD1241	Discontinued
0.7119	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD3027	Phase 3
0.7109	Intermediate Similarity	NPD1894	Discontinued
0.7109	Intermediate Similarity	NPD1548	Phase 1
0.7109	Intermediate Similarity	NPD3091	Approved
0.709	Intermediate Similarity	NPD2861	Phase 2
0.7073	Intermediate Similarity	NPD3022	Approved
0.7073	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3021	Approved
0.7071	Intermediate Similarity	NPD2935	Discontinued
0.7069	Intermediate Similarity	NPD844	Approved
0.7068	Intermediate Similarity	NPD2797	Approved
0.7059	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD3685	Discontinued
0.7043	Intermediate Similarity	NPD845	Approved
0.7042	Intermediate Similarity	NPD1652	Phase 2
0.704	Intermediate Similarity	NPD821	Approved
0.7025	Intermediate Similarity	NPD9697	Approved
0.7023	Intermediate Similarity	NPD3092	Approved
0.7023	Intermediate Similarity	NPD1535	Discovery
0.7023	Intermediate Similarity	NPD1610	Phase 2
0.7016	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD256	Approved
0.7008	Intermediate Similarity	NPD6671	Approved
0.7008	Intermediate Similarity	NPD255	Approved
0.7007	Intermediate Similarity	NPD6233	Phase 2
0.7007	Intermediate Similarity	NPD4248	Discontinued
0.7007	Intermediate Similarity	NPD4062	Phase 3
0.7	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3750	Approved
0.6992	Remote Similarity	NPD3225	Approved
0.6977	Remote Similarity	NPD7741	Discontinued
0.6974	Remote Similarity	NPD7075	Discontinued
0.6972	Remote Similarity	NPD1549	Phase 2
0.697	Remote Similarity	NPD1481	Phase 2
0.697	Remote Similarity	NPD9717	Approved
0.697	Remote Similarity	NPD3972	Approved
0.697	Remote Similarity	NPD1608	Approved
0.6967	Remote Similarity	NPD968	Approved
0.6966	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.696	Remote Similarity	NPD228	Approved
0.6957	Remote Similarity	NPD1240	Approved
0.6953	Remote Similarity	NPD694	Clinical (unspecified phase)
0.694	Remote Similarity	NPD6362	Approved
0.694	Remote Similarity	NPD3094	Phase 2
0.6935	Remote Similarity	NPD2067	Discontinued
0.6934	Remote Similarity	NPD3268	Approved
0.6934	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD2629	Approved
0.6923	Remote Similarity	NPD1357	Approved
0.6923	Remote Similarity	NPD5585	Approved
0.6917	Remote Similarity	NPD6583	Phase 3
0.6917	Remote Similarity	NPD6582	Phase 2
0.6913	Remote Similarity	NPD6599	Discontinued
0.6912	Remote Similarity	NPD6832	Phase 2
0.6911	Remote Similarity	NPD290	Approved
0.6908	Remote Similarity	NPD7768	Phase 2
0.6901	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5762	Approved
0.6901	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5763	Approved
0.6901	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6004	Phase 3
0.6901	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6002	Phase 3
0.6901	Remote Similarity	NPD6005	Phase 3
0.6899	Remote Similarity	NPD856	Approved
0.6899	Remote Similarity	NPD16	Approved
0.6897	Remote Similarity	NPD6667	Approved
0.6897	Remote Similarity	NPD6666	Approved
0.6894	Remote Similarity	NPD1091	Approved
0.6889	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD5048	Discontinued
0.6879	Remote Similarity	NPD1510	Phase 2
0.6879	Remote Similarity	NPD2799	Discontinued
0.6875	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4110	Phase 3
0.6875	Remote Similarity	NPD7003	Approved
0.6875	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6273	Approved
0.6871	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.687	Remote Similarity	NPD2932	Approved
0.687	Remote Similarity	NPD3019	Approved
0.687	Remote Similarity	NPD3095	Discontinued
0.6867	Remote Similarity	NPD7411	Suspended
0.6866	Remote Similarity	NPD6696	Suspended
0.6864	Remote Similarity	NPD288	Approved
0.6861	Remote Similarity	NPD5163	Phase 2
0.6857	Remote Similarity	NPD1607	Approved
0.6857	Remote Similarity	NPD6653	Approved
0.6855	Remote Similarity	NPD2182	Approved
0.6855	Remote Similarity	NPD74	Approved
0.6855	Remote Similarity	NPD9266	Approved
0.6853	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD4534	Discontinued
0.6849	Remote Similarity	NPD6799	Approved
0.6846	Remote Similarity	NPD7458	Discontinued
0.6838	Remote Similarity	NPD4208	Discontinued
0.6835	Remote Similarity	NPD825	Approved
0.6835	Remote Similarity	NPD826	Approved
0.6833	Remote Similarity	NPD3028	Approved
0.6833	Remote Similarity	NPD1242	Phase 1
0.6831	Remote Similarity	NPD1551	Phase 2
0.6825	Remote Similarity	NPD969	Suspended
0.6815	Remote Similarity	NPD1203	Approved
0.6814	Remote Similarity	NPD1282	Approved
0.6803	Remote Similarity	NPD3536	Discontinued
0.6803	Remote Similarity	NPD5909	Discontinued
0.6803	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4750	Phase 3
0.68	Remote Similarity	NPD5451	Approved
0.6797	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD4659	Approved
0.6791	Remote Similarity	NPD5327	Phase 3
0.6788	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5735	Approved
0.6781	Remote Similarity	NPD7440	Discontinued
0.6779	Remote Similarity	NPD3686	Approved
0.6779	Remote Similarity	NPD3687	Approved
0.6779	Remote Similarity	NPD1653	Approved
0.6776	Remote Similarity	NPD7819	Suspended
0.6774	Remote Similarity	NPD9263	Approved
0.6774	Remote Similarity	NPD9264	Approved
0.6774	Remote Similarity	NPD9267	Approved
0.6769	Remote Similarity	NPD317	Approved
0.6769	Remote Similarity	NPD5536	Phase 2
0.6769	Remote Similarity	NPD318	Approved
0.6767	Remote Similarity	NPD3705	Approved
0.6767	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6584	Phase 3
0.6765	Remote Similarity	NPD5647	Approved
0.6763	Remote Similarity	NPD5745	Approved
0.6763	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6405	Approved
0.6763	Remote Similarity	NPD6407	Approved
0.6755	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD17	Approved
0.6741	Remote Similarity	NPD1283	Approved

Structure

NPC122117 OpenBabel07101719512D 29 30 0 0 1 0 0 0 0 0999 V2000 -2.3149 -3.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4369 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4369 -2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4369 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4369 -2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4369 -2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 -2.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9369 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.3413 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 -4.4369 -2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9369 -1.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -3.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -1.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 18 22 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 6 0 0 0 22 29 1 6 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44626311
ChEMBL	CHEMBL567387
ZINC

Physicochemical Properties

Molecular Weight:	400.22
ALogP:	2.5106
MLogP:	3.55
XLogP:	5.362
# Rotatable Bonds:	10
Polar Surface Area:	75.99
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	29

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