NPASS Natural Product

Natural Product: NPC72918

Natural Product ID:	NPC72918
Common Name:	2-[2-(3,4-Dihydroxyphenyl)-2-Oxoethyl]-6-Hydroxybenzoic Acid
IUPAC Name:	2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid
Synonyms:
Molecular Formula:	C15H12O6
Standard InCHIKey:	FIXMXSICQFRCLX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-10-5-4-8(6-13(10)19)12(18)7-9-2-1-3-11(17)14(9)15(20)21/h1-6,16-17,19H,7H2,(H,20,21)
Canonical SMILES:	O=C(c1ccc(c(c1)O)O)Cc1cccc(c1C(=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
NPO16745	Scorzonera judaica	Species	Asteraceae	Eukaryota	roots	Dab’a desert reserve (50 km South of Amman), Jordan	2009-APR	PMID[21650157]
NPO16745	Scorzonera judaica	Species	Asteraceae	Eukaryota	tuberous root			PMID[21650157]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	100000	nM	21650157
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	100000	nM	21650157
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	100000	nM	21650157

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 NPC72918 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	280
0.1-0.2	1283
0.2-0.3	2576
0.3-0.4	6361
0.4-0.5	6973
0.5-0.6	3367
0.6-0.7	5725
0.7-0.8	3993
0.8-0.85	288
0.85-0.9	39
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9453	High Similarity	NPC95537
0.9098	High Similarity	NPC294226
0.9037	High Similarity	NPC223836
0.9023	High Similarity	NPC135801
0.8984	High Similarity	NPC283514
0.8971	High Similarity	NPC290030
0.8947	High Similarity	NPC34070
0.8947	High Similarity	NPC469526
0.8944	High Similarity	NPC471907
0.8913	High Similarity	NPC203063
0.8906	High Similarity	NPC198336
0.8905	High Similarity	NPC4214
0.8872	High Similarity	NPC26697
0.8872	High Similarity	NPC233056
0.8872	High Similarity	NPC117609
0.8841	High Similarity	NPC472903
0.8832	High Similarity	NPC62907
0.8824	High Similarity	NPC258502
0.8768	High Similarity	NPC416
0.8768	High Similarity	NPC61398
0.8723	High Similarity	NPC238629
0.8722	High Similarity	NPC234175
0.8714	High Similarity	NPC472904
0.8707	High Similarity	NPC38898
0.8696	High Similarity	NPC147418
0.8647	High Similarity	NPC107672
0.8647	High Similarity	NPC473787
0.8623	High Similarity	NPC264112
0.8623	High Similarity	NPC194764
0.8623	High Similarity	NPC65005
0.8605	High Similarity	NPC260837
0.8593	High Similarity	NPC244441
0.8592	High Similarity	NPC66593
0.8582	High Similarity	NPC290550
0.8582	High Similarity	NPC41263
0.8571	High Similarity	NPC134969
0.8571	High Similarity	NPC8745
0.855	High Similarity	NPC244351
0.8531	High Similarity	NPC257025
0.8521	High Similarity	NPC291078
0.8507	High Similarity	NPC214620
0.85	High Similarity	NPC175552
0.85	High Similarity	NPC112135
0.8496	Intermediate Similarity	NPC10926
0.8483	Intermediate Similarity	NPC476463
0.8478	Intermediate Similarity	NPC166480
0.8478	Intermediate Similarity	NPC288089
0.8478	Intermediate Similarity	NPC44437
0.8478	Intermediate Similarity	NPC282780
0.8456	Intermediate Similarity	NPC31539
0.8444	Intermediate Similarity	NPC767
0.8444	Intermediate Similarity	NPC247250
0.844	Intermediate Similarity	NPC471819
0.8429	Intermediate Similarity	NPC471452
0.8421	Intermediate Similarity	NPC236189
0.8421	Intermediate Similarity	NPC13238
0.8414	Intermediate Similarity	NPC314437
0.8414	Intermediate Similarity	NPC138978
0.8406	Intermediate Similarity	NPC48036
0.8392	Intermediate Similarity	NPC314271
0.8385	Intermediate Similarity	NPC233165
0.8385	Intermediate Similarity	NPC184579
0.8382	Intermediate Similarity	NPC92624
0.8372	Intermediate Similarity	NPC150919
0.8372	Intermediate Similarity	NPC125252
0.8372	Intermediate Similarity	NPC278652
0.8369	Intermediate Similarity	NPC28592
0.8369	Intermediate Similarity	NPC157284
0.8369	Intermediate Similarity	NPC245760
0.8369	Intermediate Similarity	NPC297797
0.8369	Intermediate Similarity	NPC477849
0.8369	Intermediate Similarity	NPC289358
0.8369	Intermediate Similarity	NPC165191
0.8369	Intermediate Similarity	NPC42384
0.8369	Intermediate Similarity	NPC51531
0.8369	Intermediate Similarity	NPC23667
0.8369	Intermediate Similarity	NPC473779
0.8369	Intermediate Similarity	NPC149773
0.8369	Intermediate Similarity	NPC469857
0.8369	Intermediate Similarity	NPC46242
0.8369	Intermediate Similarity	NPC91887
0.8369	Intermediate Similarity	NPC50615
0.8369	Intermediate Similarity	NPC114333
0.8369	Intermediate Similarity	NPC5014
0.8369	Intermediate Similarity	NPC473479
0.8358	Intermediate Similarity	NPC262671
0.8358	Intermediate Similarity	NPC201728
0.8357	Intermediate Similarity	NPC324929
0.8357	Intermediate Similarity	NPC118919
0.8356	Intermediate Similarity	NPC10842
0.8346	Intermediate Similarity	NPC375356
0.8345	Intermediate Similarity	NPC73416
0.8345	Intermediate Similarity	NPC160777
0.8333	Intermediate Similarity	NPC17843
0.8333	Intermediate Similarity	NPC287722
0.8321	Intermediate Similarity	NPC247477
0.8321	Intermediate Similarity	NPC17840
0.8321	Intermediate Similarity	NPC259942
0.831	Intermediate Similarity	NPC26924
0.831	Intermediate Similarity	NPC294330
0.8298	Intermediate Similarity	NPC261292
0.8298	Intermediate Similarity	NPC53414
0.8298	Intermediate Similarity	NPC170742
0.8298	Intermediate Similarity	NPC53206
0.8298	Intermediate Similarity	NPC301915
0.8296	Intermediate Similarity	NPC160499
0.8286	Intermediate Similarity	NPC129752
0.8286	Intermediate Similarity	NPC80035
0.8286	Intermediate Similarity	NPC161632
0.8273	Intermediate Similarity	NPC43627
0.8273	Intermediate Similarity	NPC52407
0.8273	Intermediate Similarity	NPC53896
0.8271	Intermediate Similarity	NPC68167
0.8271	Intermediate Similarity	NPC300274
0.8271	Intermediate Similarity	NPC133909
0.8271	Intermediate Similarity	NPC32032
0.8271	Intermediate Similarity	NPC91478
0.8264	Intermediate Similarity	NPC73061
0.8264	Intermediate Similarity	NPC193555
0.8261	Intermediate Similarity	NPC93015
0.8258	Intermediate Similarity	NPC292665
0.8258	Intermediate Similarity	NPC178395
0.8258	Intermediate Similarity	NPC301987
0.8258	Intermediate Similarity	NPC115188
0.8258	Intermediate Similarity	NPC159760
0.8258	Intermediate Similarity	NPC26433
0.8258	Intermediate Similarity	NPC35856
0.8258	Intermediate Similarity	NPC244994
0.8258	Intermediate Similarity	NPC222876
0.8258	Intermediate Similarity	NPC272454
0.8258	Intermediate Similarity	NPC179092
0.8255	Intermediate Similarity	NPC118427
0.8252	Intermediate Similarity	NPC290664
0.8252	Intermediate Similarity	NPC183345
0.8252	Intermediate Similarity	NPC473527
0.8252	Intermediate Similarity	NPC315578
0.8248	Intermediate Similarity	NPC94810
0.8248	Intermediate Similarity	NPC99731
0.8244	Intermediate Similarity	NPC156654
0.8239	Intermediate Similarity	NPC13715
0.8239	Intermediate Similarity	NPC123714
0.8239	Intermediate Similarity	NPC9121
0.8239	Intermediate Similarity	NPC177307
0.8239	Intermediate Similarity	NPC206207
0.8227	Intermediate Similarity	NPC7464
0.8227	Intermediate Similarity	NPC254847
0.8222	Intermediate Similarity	NPC103540
0.8214	Intermediate Similarity	NPC474097
0.8214	Intermediate Similarity	NPC50924
0.8207	Intermediate Similarity	NPC474692
0.82	Intermediate Similarity	NPC312338
0.82	Intermediate Similarity	NPC164912
0.82	Intermediate Similarity	NPC149889
0.82	Intermediate Similarity	NPC295646
0.8195	Intermediate Similarity	NPC224273
0.8195	Intermediate Similarity	NPC73532
0.8195	Intermediate Similarity	NPC143427
0.8195	Intermediate Similarity	NPC120545
0.8195	Intermediate Similarity	NPC156139
0.8195	Intermediate Similarity	NPC45438
0.8195	Intermediate Similarity	NPC115159
0.8195	Intermediate Similarity	NPC19174
0.8195	Intermediate Similarity	NPC267552
0.8195	Intermediate Similarity	NPC242895
0.8194	Intermediate Similarity	NPC84273
0.8194	Intermediate Similarity	NPC91546
0.8188	Intermediate Similarity	NPC48949
0.8188	Intermediate Similarity	NPC31799
0.8188	Intermediate Similarity	NPC147757
0.8188	Intermediate Similarity	NPC85131
0.8182	Intermediate Similarity	NPC92655
0.8182	Intermediate Similarity	NPC138099
0.8182	Intermediate Similarity	NPC242994
0.8176	Intermediate Similarity	NPC55327
0.8175	Intermediate Similarity	NPC179898
0.8169	Intermediate Similarity	NPC474849
0.8169	Intermediate Similarity	NPC178467
0.8169	Intermediate Similarity	NPC149372
0.8169	Intermediate Similarity	NPC471905
0.8169	Intermediate Similarity	NPC474771
0.8169	Intermediate Similarity	NPC65837
0.8162	Intermediate Similarity	NPC473751
0.8162	Intermediate Similarity	NPC96915
0.8156	Intermediate Similarity	NPC29317
0.8156	Intermediate Similarity	NPC254832
0.8156	Intermediate Similarity	NPC153088
0.8156	Intermediate Similarity	NPC176102
0.8156	Intermediate Similarity	NPC267539
0.8156	Intermediate Similarity	NPC229638
0.8156	Intermediate Similarity	NPC71108
0.8156	Intermediate Similarity	NPC204257
0.8154	Intermediate Similarity	NPC108288
0.8154	Intermediate Similarity	NPC299252
0.8154	Intermediate Similarity	NPC277394
0.8154	Intermediate Similarity	NPC61062
0.8151	Intermediate Similarity	NPC38065
0.8151	Intermediate Similarity	NPC242893
0.8151	Intermediate Similarity	NPC79627
0.8151	Intermediate Similarity	NPC142165
0.8146	Intermediate Similarity	NPC281703

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC72918 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	966
0.2-0.3	1465
0.3-0.4	2718
0.4-0.5	2104
0.5-0.6	1137
0.6-0.7	377
0.7-0.8	92
0.8-0.85	10
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9023	High Similarity	NPD943	Approved
0.8623	High Similarity	NPD651	Clinical (unspecified phase)
0.8227	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD1470	Approved
0.8222	Intermediate Similarity	NPD1164	Approved
0.8154	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.8134	Intermediate Similarity	NPD9269	Phase 2
0.806	Intermediate Similarity	NPD1201	Approved
0.8042	Intermediate Similarity	NPD5404	Approved
0.8042	Intermediate Similarity	NPD5408	Approved
0.8042	Intermediate Similarity	NPD5405	Approved
0.8042	Intermediate Similarity	NPD5406	Approved
0.7905	Intermediate Similarity	NPD1511	Approved
0.7836	Intermediate Similarity	NPD9268	Approved
0.7812	Intermediate Similarity	NPD74	Approved
0.7812	Intermediate Similarity	NPD9266	Approved
0.78	Intermediate Similarity	NPD1512	Approved
0.7793	Intermediate Similarity	NPD2935	Discontinued
0.7762	Intermediate Similarity	NPD230	Phase 1
0.7734	Intermediate Similarity	NPD9264	Approved
0.7734	Intermediate Similarity	NPD9263	Approved
0.7734	Intermediate Similarity	NPD9267	Approved
0.7687	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD1465	Phase 2
0.7673	Intermediate Similarity	NPD6232	Discontinued
0.764	Intermediate Similarity	NPD7473	Discontinued
0.7639	Intermediate Similarity	NPD447	Suspended
0.7616	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD1934	Approved
0.7612	Intermediate Similarity	NPD9493	Approved
0.7603	Intermediate Similarity	NPD1510	Phase 2
0.758	Intermediate Similarity	NPD3882	Suspended
0.7571	Intermediate Similarity	NPD1203	Approved
0.7569	Intermediate Similarity	NPD1240	Approved
0.7564	Intermediate Similarity	NPD2801	Approved
0.7564	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD3764	Approved
0.755	Intermediate Similarity	NPD7390	Discontinued
0.7532	Intermediate Similarity	NPD3226	Approved
0.75	Intermediate Similarity	NPD2346	Discontinued
0.7483	Intermediate Similarity	NPD2799	Discontinued
0.7468	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD3750	Approved
0.7466	Intermediate Similarity	NPD1607	Approved
0.7463	Intermediate Similarity	NPD9281	Approved
0.7462	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7819	Suspended
0.7422	Intermediate Similarity	NPD9261	Approved
0.7421	Intermediate Similarity	NPD3749	Approved
0.7383	Intermediate Similarity	NPD2344	Approved
0.7378	Intermediate Similarity	NPD3818	Discontinued
0.7368	Intermediate Similarity	NPD3300	Phase 2
0.7351	Intermediate Similarity	NPD8166	Discontinued
0.7348	Intermediate Similarity	NPD3021	Approved
0.7348	Intermediate Similarity	NPD3022	Approved
0.7343	Intermediate Similarity	NPD9494	Approved
0.7333	Intermediate Similarity	NPD1549	Phase 2
0.731	Intermediate Similarity	NPD2313	Discontinued
0.7303	Intermediate Similarity	NPD6190	Approved
0.7296	Intermediate Similarity	NPD3817	Phase 2
0.7267	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD9717	Approved
0.7215	Intermediate Similarity	NPD7411	Suspended
0.7208	Intermediate Similarity	NPD6799	Approved
0.7205	Intermediate Similarity	NPD7075	Discontinued
0.7194	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD3268	Approved
0.719	Intermediate Similarity	NPD2309	Approved
0.7171	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD2532	Approved
0.7161	Intermediate Similarity	NPD2534	Approved
0.7161	Intermediate Similarity	NPD2533	Approved
0.716	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD2798	Approved
0.7153	Intermediate Similarity	NPD257	Approved
0.7153	Intermediate Similarity	NPD258	Approved
0.7152	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4380	Phase 2
0.7152	Intermediate Similarity	NPD1471	Phase 3
0.7152	Intermediate Similarity	NPD6166	Phase 2
0.7152	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6599	Discontinued
0.7133	Intermediate Similarity	NPD3748	Approved
0.7125	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD9545	Approved
0.711	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1551	Phase 2
0.7083	Intermediate Similarity	NPD7074	Phase 3
0.7075	Intermediate Similarity	NPD411	Approved
0.7063	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD1933	Approved
0.7041	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD520	Approved
0.7024	Intermediate Similarity	NPD7054	Approved
0.7024	Intermediate Similarity	NPD5844	Phase 1
0.7021	Intermediate Similarity	NPD2932	Approved
0.7021	Intermediate Similarity	NPD3019	Approved
0.7014	Intermediate Similarity	NPD1283	Approved
0.7013	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4628	Phase 3
0.6994	Remote Similarity	NPD8150	Discontinued
0.6994	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD9569	Approved
0.6982	Remote Similarity	NPD7472	Approved
0.6981	Remote Similarity	NPD3455	Phase 2
0.6975	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD3266	Approved
0.6966	Remote Similarity	NPD3267	Approved
0.6962	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6801	Discontinued
0.6951	Remote Similarity	NPD919	Approved
0.6943	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6797	Phase 2
0.6939	Remote Similarity	NPD6832	Phase 2
0.6933	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD5494	Approved
0.6908	Remote Similarity	NPD4308	Phase 3
0.6903	Remote Similarity	NPD7003	Approved
0.6901	Remote Similarity	NPD7251	Discontinued
0.6879	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7458	Discontinued
0.6875	Remote Similarity	NPD1608	Approved
0.6871	Remote Similarity	NPD5402	Approved
0.6867	Remote Similarity	NPD825	Approved
0.6867	Remote Similarity	NPD1247	Approved
0.6867	Remote Similarity	NPD826	Approved
0.6863	Remote Similarity	NPD9570	Approved
0.6863	Remote Similarity	NPD2796	Approved
0.6849	Remote Similarity	NPD2797	Approved
0.6839	Remote Similarity	NPD1243	Approved
0.6836	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD5951	Approved
0.6829	Remote Similarity	NPD7768	Phase 2
0.6821	Remote Similarity	NPD274	Approved
0.6821	Remote Similarity	NPD275	Approved
0.6806	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD1281	Approved
0.68	Remote Similarity	NPD259	Phase 1
0.6795	Remote Similarity	NPD1196	Approved
0.6786	Remote Similarity	NPD3926	Phase 2
0.6781	Remote Similarity	NPD1876	Approved
0.6779	Remote Similarity	NPD9537	Phase 1
0.6779	Remote Similarity	NPD9536	Phase 1
0.6772	Remote Similarity	NPD1543	Discontinued
0.6767	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD1929	Approved
0.6767	Remote Similarity	NPD1930	Approved
0.6766	Remote Similarity	NPD6959	Discontinued
0.6763	Remote Similarity	NPD7808	Phase 3
0.6759	Remote Similarity	NPD3972	Approved
0.6758	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD4060	Phase 1
0.6752	Remote Similarity	NPD2354	Approved
0.675	Remote Similarity	NPD920	Approved
0.675	Remote Similarity	NPD5403	Approved
0.6747	Remote Similarity	NPD6234	Discontinued
0.6743	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2800	Approved
0.6731	Remote Similarity	NPD1195	Approved
0.673	Remote Similarity	NPD5401	Approved
0.673	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD8313	Approved
0.6724	Remote Similarity	NPD8312	Approved
0.6716	Remote Similarity	NPD1237	Approved
0.6711	Remote Similarity	NPD555	Phase 2
0.6711	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.671	Remote Similarity	NPD7266	Discontinued
0.6709	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD1932	Approved
0.6689	Remote Similarity	NPD6663	Approved
0.6667	Remote Similarity	NPD2296	Approved
0.6667	Remote Similarity	NPD3751	Discontinued
0.6667	Remote Similarity	NPD4626	Approved
0.6667	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3225	Approved
0.6667	Remote Similarity	NPD3020	Approved
0.6667	Remote Similarity	NPD1202	Approved
0.6667	Remote Similarity	NPD17	Approved
0.6667	Remote Similarity	NPD7199	Phase 2
0.6647	Remote Similarity	NPD1220	Phase 1
0.6647	Remote Similarity	NPD5953	Discontinued
0.6646	Remote Similarity	NPD37	Approved
0.6645	Remote Similarity	NPD4307	Phase 2
0.6644	Remote Similarity	NPD1481	Phase 2
0.6644	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD5736	Approved
0.6643	Remote Similarity	NPD1759	Phase 1
0.6642	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD5710	Approved
0.6627	Remote Similarity	NPD6808	Phase 2
0.6627	Remote Similarity	NPD5711	Approved
0.6623	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD3026	Approved
0.6621	Remote Similarity	NPD3023	Approved
0.6617	Remote Similarity	NPD1242	Phase 1

Structure

CID72918 OpenBabel06191715412D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -1.7321 -0.0000 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 -0.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 0.0000 0.0000 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 -6.0622 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53359459
ChEMBL	CHEMBL1813261
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-1.8497
MLogP:	2.45
XLogP:	2.374
# Rotatable Bonds:	8
Polar Surface Area:	115.06
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	21

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