NPASS Natural Product

Natural Product: NPC98356

Natural Product ID:	NPC98356
Common Name:	5-O-Feruloylquinic Acid
IUPAC Name:	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Synonyms:
Molecular Formula:	C17H20O9
Standard InCHIKey:	RAGZUCNPTLULOL-KJJWLSQTSA-N
Standard InCHI:	InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
Canonical SMILES:	COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28230	Stemona japonica	Species	Stemonaceae	Eukaryota	TM-MC*
NPO7572	Delphinium crassifolium	Species	Ranunculaceae	Eukaryota	UNPD*
NPO3137	Neurospora sitophila	Species	Sordariaceae	Eukaryota	UNPD*
NPO160	Cynanchum thesioides	Species	Apocynaceae	Eukaryota	UNPD*
NPO5959	Jateorhiza columba	Species	Menispermaceae	Eukaryota	UNPD*
NPO26571	Ilex paraguariensis	Species	Aquifoliaceae	Eukaryota	PMID[25955847]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO4957	Epimedium brevicornu	Species	Berberidaceae	Eukaryota	TM-MC*
NPO19403	Epimedium grandiflorum	Species	Berberidaceae	Eukaryota	TM-MC*
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	TM-MC*
NPO1689	Epimedium pubescens	Species	Berberidaceae	Eukaryota	TM-MC*
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	TM-MC*
NPO13384	Epimedium sempervirens	Species	Berberidaceae	Eukaryota	TM-MC*
NPO9141	Epimedium wushanense	Species	Berberidaceae	Eukaryota	TM-MC*
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	TM-MC*
NPO13879	Humulus lupulus	Species	Cannabaceae	Eukaryota	TM-MC*
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	TM-MC*
NPO13056	Lophatherum gracile	Species	Poaceae	Eukaryota	TM-MC*
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	TM-MC*
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	TM-MC*
NPO26538	Phellodendron chinese	Species	Rutaceae	Eukaryota	TM-MC*
NPO18671	Saussurea involucrata	Species	Asteraceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	1.1		22096083

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 NPC98356 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	985
0.2-0.3	2304
0.3-0.4	4910
0.4-0.5	7011
0.5-0.6	3864
0.6-0.7	4056
0.7-0.8	6248
0.8-0.85	1092
0.85-0.9	130
0.9-0.95	47
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9583	High Similarity	NPC163883
0.9583	High Similarity	NPC93498
0.9565	High Similarity	NPC274891
0.9565	High Similarity	NPC303683
0.9565	High Similarity	NPC476819
0.9565	High Similarity	NPC26241
0.9565	High Similarity	NPC295492
0.9565	High Similarity	NPC476820
0.9565	High Similarity	NPC205751
0.9565	High Similarity	NPC474875
0.9517	High Similarity	NPC19380
0.9517	High Similarity	NPC146277
0.9493	High Similarity	NPC219428
0.9493	High Similarity	NPC142703
0.9493	High Similarity	NPC152942
0.9493	High Similarity	NPC37250
0.9493	High Similarity	NPC302857
0.9493	High Similarity	NPC278068
0.9388	High Similarity	NPC145425
0.9362	High Similarity	NPC472016
0.9362	High Similarity	NPC192831
0.9362	High Similarity	NPC43158
0.9362	High Similarity	NPC258469
0.9362	High Similarity	NPC277315
0.9324	High Similarity	NPC470896
0.9324	High Similarity	NPC473275
0.9291	High Similarity	NPC477335
0.9291	High Similarity	NPC13818
0.9291	High Similarity	NPC206095
0.9291	High Similarity	NPC471027
0.9291	High Similarity	NPC224389
0.9291	High Similarity	NPC35702
0.9291	High Similarity	NPC297517
0.9275	High Similarity	NPC233350
0.9275	High Similarity	NPC182217
0.9275	High Similarity	NPC70680
0.9225	High Similarity	NPC220664
0.9225	High Similarity	NPC284948
0.9225	High Similarity	NPC319628
0.9225	High Similarity	NPC37331
0.9225	High Similarity	NPC303090
0.9203	High Similarity	NPC68517
0.9172	High Similarity	NPC471076
0.9172	High Similarity	NPC472969
0.9172	High Similarity	NPC192568
0.9149	High Similarity	NPC288452
0.9149	High Similarity	NPC289690
0.9122	High Similarity	NPC44730
0.9103	High Similarity	NPC283081
0.9103	High Similarity	NPC221383
0.9103	High Similarity	NPC299090
0.9103	High Similarity	NPC143892
0.9054	High Similarity	NPC75695
0.9054	High Similarity	NPC95498
0.9054	High Similarity	NPC246566
0.9048	High Similarity	NPC306343
0.9041	High Similarity	NPC98009
0.9028	High Similarity	NPC50221
0.9028	High Similarity	NPC114242
0.898	High Similarity	NPC476394
0.898	High Similarity	NPC98809
0.898	High Similarity	NPC42464
0.8973	High Similarity	NPC322660
0.8966	High Similarity	NPC53884
0.8966	High Similarity	NPC477333
0.8966	High Similarity	NPC258671
0.8944	High Similarity	NPC24295
0.8944	High Similarity	NPC283560
0.8929	High Similarity	NPC135127
0.8919	High Similarity	NPC473091
0.8912	High Similarity	NPC43123
0.8897	High Similarity	NPC304956
0.8897	High Similarity	NPC473090
0.8867	High Similarity	NPC327225
0.8857	High Similarity	NPC129889
0.8857	High Similarity	NPC307006
0.8851	High Similarity	NPC478242
0.8839	High Similarity	NPC227297
0.8836	High Similarity	NPC469683
0.8819	High Similarity	NPC326065
0.8811	High Similarity	NPC284409
0.8808	High Similarity	NPC191046
0.8808	High Similarity	NPC194095
0.8808	High Similarity	NPC327032
0.8776	High Similarity	NPC287495
0.8776	High Similarity	NPC9370
0.8767	High Similarity	NPC160378
0.8767	High Similarity	NPC469615
0.8759	High Similarity	NPC253481
0.8759	High Similarity	NPC253722
0.8759	High Similarity	NPC31751
0.8758	High Similarity	NPC472860
0.8758	High Similarity	NPC226759
0.875	High Similarity	NPC322021
0.875	High Similarity	NPC147379
0.8733	High Similarity	NPC243891
0.8733	High Similarity	NPC300329
0.8726	High Similarity	NPC471823
0.8723	High Similarity	NPC155209
0.8723	High Similarity	NPC283823
0.8723	High Similarity	NPC475468
0.8723	High Similarity	NPC159418
0.8723	High Similarity	NPC168799
0.8716	High Similarity	NPC229264
0.871	High Similarity	NPC25389
0.871	High Similarity	NPC472859
0.871	High Similarity	NPC311803
0.8701	High Similarity	NPC160780
0.8701	High Similarity	NPC289811
0.8693	High Similarity	NPC471405
0.869	High Similarity	NPC100675
0.8684	High Similarity	NPC477299
0.8675	High Similarity	NPC134905
0.8675	High Similarity	NPC267091
0.8675	High Similarity	NPC36130
0.8675	High Similarity	NPC476434
0.8671	High Similarity	NPC128403
0.8667	High Similarity	NPC259576
0.8667	High Similarity	NPC221091
0.8662	High Similarity	NPC106406
0.8662	High Similarity	NPC474895
0.8662	High Similarity	NPC471110
0.8652	High Similarity	NPC61
0.8652	High Similarity	NPC18074
0.8652	High Similarity	NPC5419
0.8652	High Similarity	NPC25581
0.8652	High Similarity	NPC111888
0.8645	High Similarity	NPC44507
0.8645	High Similarity	NPC166277
0.8645	High Similarity	NPC239966
0.8645	High Similarity	NPC203020
0.8645	High Similarity	NPC119125
0.8639	High Similarity	NPC121573
0.8639	High Similarity	NPC226738
0.8639	High Similarity	NPC190587
0.8639	High Similarity	NPC22176
0.8636	High Similarity	NPC40920
0.8636	High Similarity	NPC133984
0.8636	High Similarity	NPC223335
0.8636	High Similarity	NPC1913
0.863	High Similarity	NPC477278
0.863	High Similarity	NPC477277
0.8627	High Similarity	NPC10205
0.8621	High Similarity	NPC156709
0.8621	High Similarity	NPC12218
0.8621	High Similarity	NPC105525
0.8621	High Similarity	NPC75763
0.8621	High Similarity	NPC225036
0.8621	High Similarity	NPC179505
0.8621	High Similarity	NPC474784
0.8618	High Similarity	NPC310661
0.8618	High Similarity	NPC105827
0.8611	High Similarity	NPC125417
0.8611	High Similarity	NPC110899
0.8611	High Similarity	NPC112068
0.8611	High Similarity	NPC25305
0.8611	High Similarity	NPC126206
0.8611	High Similarity	NPC95679
0.8609	High Similarity	NPC252979
0.8609	High Similarity	NPC477334
0.8601	High Similarity	NPC113295
0.8601	High Similarity	NPC139519
0.8582	High Similarity	NPC198388
0.8581	High Similarity	NPC287872
0.8581	High Similarity	NPC469654
0.8581	High Similarity	NPC74319
0.8562	High Similarity	NPC469888
0.8562	High Similarity	NPC477279
0.8552	High Similarity	NPC325625
0.8552	High Similarity	NPC239943
0.8543	High Similarity	NPC205054
0.8542	High Similarity	NPC471664
0.8542	High Similarity	NPC157554
0.8542	High Similarity	NPC90431
0.8542	High Similarity	NPC471665
0.8535	High Similarity	NPC285108
0.8535	High Similarity	NPC33298
0.8533	High Similarity	NPC294972
0.8533	High Similarity	NPC1580
0.8526	High Similarity	NPC24627
0.8526	High Similarity	NPC53889
0.8526	High Similarity	NPC476373
0.8523	High Similarity	NPC473867
0.8516	High Similarity	NPC286919
0.8516	High Similarity	NPC475663
0.8514	High Similarity	NPC134975
0.8511	High Similarity	NPC285776
0.8506	High Similarity	NPC38699
0.8503	High Similarity	NPC140502
0.8497	Intermediate Similarity	NPC137813
0.8497	Intermediate Similarity	NPC157898
0.8483	Intermediate Similarity	NPC279676
0.8483	Intermediate Similarity	NPC67349
0.8481	Intermediate Similarity	NPC272750
0.8481	Intermediate Similarity	NPC223006
0.8481	Intermediate Similarity	NPC173729
0.8481	Intermediate Similarity	NPC134047
0.8477	Intermediate Similarity	NPC111785
0.8477	Intermediate Similarity	NPC75945
0.8477	Intermediate Similarity	NPC107636

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98356 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	782
0.2-0.3	1724
0.3-0.4	2530
0.4-0.5	1949
0.5-0.6	1123
0.6-0.7	643
0.7-0.8	144
0.8-0.85	18
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9225	High Similarity	NPD6190	Approved
0.8333	Intermediate Similarity	NPD230	Phase 1
0.8333	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD3882	Suspended
0.8182	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8153	Intermediate Similarity	NPD3817	Phase 2
0.8121	Intermediate Similarity	NPD7685	Pre-registration
0.8089	Intermediate Similarity	NPD2801	Approved
0.8086	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD6166	Phase 2
0.8061	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD3027	Phase 3
0.8042	Intermediate Similarity	NPD9494	Approved
0.8025	Intermediate Similarity	NPD1934	Approved
0.8014	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD4628	Phase 3
0.8	Intermediate Similarity	NPD1653	Approved
0.7988	Intermediate Similarity	NPD3818	Discontinued
0.7974	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD7266	Discontinued
0.7888	Intermediate Similarity	NPD6234	Discontinued
0.7862	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD6797	Phase 2
0.7831	Intermediate Similarity	NPD7054	Approved
0.7831	Intermediate Similarity	NPD5844	Phase 1
0.7826	Intermediate Similarity	NPD7075	Discontinued
0.7823	Intermediate Similarity	NPD6233	Phase 2
0.7812	Intermediate Similarity	NPD5402	Approved
0.7799	Intermediate Similarity	NPD37	Approved
0.7798	Intermediate Similarity	NPD7251	Discontinued
0.7784	Intermediate Similarity	NPD7472	Approved
0.7784	Intermediate Similarity	NPD7074	Phase 3
0.7764	Intermediate Similarity	NPD4965	Approved
0.7764	Intermediate Similarity	NPD4967	Phase 2
0.7764	Intermediate Similarity	NPD4966	Approved
0.7756	Intermediate Similarity	NPD1512	Approved
0.7751	Intermediate Similarity	NPD7808	Phase 3
0.775	Intermediate Similarity	NPD1465	Phase 2
0.7744	Intermediate Similarity	NPD6232	Discontinued
0.7742	Intermediate Similarity	NPD6799	Approved
0.7707	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6801	Discontinued
0.7673	Intermediate Similarity	NPD4380	Phase 2
0.7665	Intermediate Similarity	NPD7228	Approved
0.764	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1511	Approved
0.7625	Intermediate Similarity	NPD6385	Approved
0.7625	Intermediate Similarity	NPD6386	Approved
0.7605	Intermediate Similarity	NPD7473	Discontinued
0.76	Intermediate Similarity	NPD447	Suspended
0.7593	Intermediate Similarity	NPD5353	Approved
0.759	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD9545	Approved
0.7576	Intermediate Similarity	NPD7199	Phase 2
0.7569	Intermediate Similarity	NPD9269	Phase 2
0.756	Intermediate Similarity	NPD3751	Discontinued
0.7533	Intermediate Similarity	NPD1613	Approved
0.7533	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD5536	Phase 2
0.7517	Intermediate Similarity	NPD6798	Discontinued
0.7516	Intermediate Similarity	NPD2935	Discontinued
0.75	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5403	Approved
0.7483	Intermediate Similarity	NPD6355	Discontinued
0.7471	Intermediate Similarity	NPD8434	Phase 2
0.747	Intermediate Similarity	NPD8127	Discontinued
0.7467	Intermediate Similarity	NPD4062	Phase 3
0.7453	Intermediate Similarity	NPD6599	Discontinued
0.7436	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4110	Phase 3
0.7425	Intermediate Similarity	NPD3787	Discontinued
0.7419	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD5494	Approved
0.7381	Intermediate Similarity	NPD5242	Approved
0.7372	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD5401	Approved
0.7358	Intermediate Similarity	NPD3146	Approved
0.7358	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD7033	Discontinued
0.7338	Intermediate Similarity	NPD228	Approved
0.7333	Intermediate Similarity	NPD7095	Approved
0.7329	Intermediate Similarity	NPD1608	Approved
0.7325	Intermediate Similarity	NPD8166	Discontinued
0.7317	Intermediate Similarity	NPD7819	Suspended
0.731	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4060	Phase 1
0.7296	Intermediate Similarity	NPD4357	Discontinued
0.7292	Intermediate Similarity	NPD9268	Approved
0.7284	Intermediate Similarity	NPD3455	Phase 2
0.7267	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2534	Approved
0.725	Intermediate Similarity	NPD2532	Approved
0.725	Intermediate Similarity	NPD2533	Approved
0.7246	Intermediate Similarity	NPD919	Approved
0.7226	Intermediate Similarity	NPD1510	Phase 2
0.7215	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6653	Approved
0.72	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD1549	Phase 2
0.7195	Intermediate Similarity	NPD7411	Suspended
0.719	Intermediate Similarity	NPD1240	Approved
0.719	Intermediate Similarity	NPD943	Approved
0.7184	Intermediate Similarity	NPD6559	Discontinued
0.7184	Intermediate Similarity	NPD7038	Approved
0.7184	Intermediate Similarity	NPD7240	Approved
0.7184	Intermediate Similarity	NPD7039	Approved
0.7179	Intermediate Similarity	NPD1551	Phase 2
0.7176	Intermediate Similarity	NPD3926	Phase 2
0.7175	Intermediate Similarity	NPD8150	Discontinued
0.7174	Intermediate Similarity	NPD1358	Approved
0.7171	Intermediate Similarity	NPD3764	Approved
0.717	Intermediate Similarity	NPD2354	Approved
0.717	Intermediate Similarity	NPD3887	Approved
0.7162	Intermediate Similarity	NPD2983	Phase 2
0.7162	Intermediate Similarity	NPD2982	Phase 2
0.716	Intermediate Similarity	NPD1247	Approved
0.7143	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1535	Discovery
0.7143	Intermediate Similarity	NPD4340	Discontinued
0.7134	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD1778	Approved
0.7123	Intermediate Similarity	NPD17	Approved
0.7117	Intermediate Similarity	NPD3686	Approved
0.7117	Intermediate Similarity	NPD3687	Approved
0.7115	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD3750	Approved
0.7099	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7435	Discontinued
0.7097	Intermediate Similarity	NPD1607	Approved
0.7095	Intermediate Similarity	NPD2981	Phase 2
0.7095	Intermediate Similarity	NPD1481	Phase 2
0.7089	Intermediate Similarity	NPD4534	Discontinued
0.7086	Intermediate Similarity	NPD3018	Phase 2
0.7075	Intermediate Similarity	NPD3496	Discontinued
0.707	Intermediate Similarity	NPD2438	Suspended
0.707	Intermediate Similarity	NPD2796	Approved
0.7055	Intermediate Similarity	NPD1357	Approved
0.7051	Intermediate Similarity	NPD7097	Phase 1
0.7044	Intermediate Similarity	NPD1652	Phase 2
0.7037	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD1933	Approved
0.7027	Intermediate Similarity	NPD6779	Approved
0.7027	Intermediate Similarity	NPD6782	Approved
0.7027	Intermediate Similarity	NPD6776	Approved
0.7027	Intermediate Similarity	NPD6781	Approved
0.7027	Intermediate Similarity	NPD422	Phase 1
0.7027	Intermediate Similarity	NPD6780	Approved
0.7027	Intermediate Similarity	NPD6778	Approved
0.7027	Intermediate Similarity	NPD6777	Approved
0.7027	Intermediate Similarity	NPD3705	Approved
0.7025	Intermediate Similarity	NPD5762	Approved
0.7025	Intermediate Similarity	NPD5763	Approved
0.702	Intermediate Similarity	NPD5647	Approved
0.7006	Intermediate Similarity	NPD8455	Phase 2
0.7	Intermediate Similarity	NPD3225	Approved
0.6993	Remote Similarity	NPD5283	Phase 1
0.6986	Remote Similarity	NPD1894	Discontinued
0.6981	Remote Similarity	NPD2424	Discontinued
0.6981	Remote Similarity	NPD5958	Discontinued
0.6978	Remote Similarity	NPD3134	Approved
0.697	Remote Similarity	NPD824	Approved
0.697	Remote Similarity	NPD3226	Approved
0.6968	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3620	Phase 2
0.6968	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD6100	Approved
0.6962	Remote Similarity	NPD6099	Approved
0.6954	Remote Similarity	NPD1203	Approved
0.6954	Remote Similarity	NPD2797	Approved
0.6948	Remote Similarity	NPD3268	Approved
0.6939	Remote Similarity	NPD5585	Approved
0.6936	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6832	Phase 2
0.6923	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7768	Phase 2
0.6923	Remote Similarity	NPD5124	Phase 1
0.6918	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6005	Phase 3
0.6918	Remote Similarity	NPD6004	Phase 3
0.6918	Remote Similarity	NPD6002	Phase 3
0.6918	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2353	Approved
0.6913	Remote Similarity	NPD1091	Approved
0.691	Remote Similarity	NPD8313	Approved
0.691	Remote Similarity	NPD8312	Approved
0.6899	Remote Similarity	NPD2799	Discontinued
0.6898	Remote Similarity	NPD2493	Approved
0.6898	Remote Similarity	NPD2494	Approved

Structure

CID98356 OpenBabel06191715442D 26 27 0 0 1 0 0 0 0 0999 V2000 -3.4641 6.0000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -3.4641 4.0000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 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 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 -1.7321 0.0000 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 3.2321 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 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 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 1 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 6 0 0 0 14 20 2 0 0 0 0 14 26 1 0 0 0 0 15 21 1 1 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	9799386
ChEMBL	CHEMBL3526659
ZINC

Physicochemical Properties

Molecular Weight:	368.11
ALogP:	-1.7877
MLogP:	2.34
XLogP:	-0.357
# Rotatable Bonds:	12
Polar Surface Area:	153.75
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	26

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