NPASS Natural Product

Natural Product: NPC223616

Natural Product ID:	NPC223616
Common Name:	4',6-Dihydroxy-4-Methoxyisoaurone
IUPAC Name:	(3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one
Synonyms:
Molecular Formula:	C16H12O5
Standard InCHIKey:	RVZXSEMJMMVLJJ-WUXMJOGZSA-N
Standard InCHI:	InChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+
Canonical SMILES:	COc1cc(O)cc2c1/C(=Cc1ccc(cc1)O)/C(=O)O2
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
NPO21707	Trichosanthes kirilowii	Species	Cucurbitaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	=	690	nM	20469887
NPT2	Others	Unspecified	IC50	=	560	nM	20469887
NPT2	Others	Unspecified	IC50	=	930	nM	20469887

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 NPC223616 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	211
0.1-0.2	1052
0.2-0.3	2367
0.3-0.4	5443
0.4-0.5	7665
0.5-0.6	2594
0.6-0.7	4196
0.7-0.8	5962
0.8-0.85	1249
0.85-0.9	145
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9407	High Similarity	NPC310370
0.9407	High Similarity	NPC183642
0.9389	High Similarity	NPC307289
0.9137	High Similarity	NPC295696
0.9137	High Similarity	NPC71739
0.8986	High Similarity	NPC170812
0.8978	High Similarity	NPC148738
0.8978	High Similarity	NPC319870
0.8978	High Similarity	NPC327612
0.8978	High Similarity	NPC73078
0.8971	High Similarity	NPC246177
0.8971	High Similarity	NPC317045
0.8947	High Similarity	NPC469929
0.8913	High Similarity	NPC71903
0.8881	High Similarity	NPC107636
0.8872	High Similarity	NPC474289
0.8841	High Similarity	NPC221046
0.8819	High Similarity	NPC103116
0.8806	High Similarity	NPC247779
0.8759	High Similarity	NPC66705
0.875	High Similarity	NPC163557
0.8741	High Similarity	NPC250727
0.8732	High Similarity	NPC470216
0.8712	High Similarity	NPC168259
0.8705	High Similarity	NPC250266
0.8705	High Similarity	NPC332594
0.8705	High Similarity	NPC266597
0.8705	High Similarity	NPC188879
0.8692	High Similarity	NPC187868
0.8692	High Similarity	NPC52247
0.8681	High Similarity	NPC139839
0.8676	High Similarity	NPC309717
0.8676	High Similarity	NPC164236
0.8676	High Similarity	NPC128348
0.8676	High Similarity	NPC175159
0.8676	High Similarity	NPC66384
0.8676	High Similarity	NPC189106
0.8676	High Similarity	NPC112192
0.8671	High Similarity	NPC71210
0.8671	High Similarity	NPC131766
0.8671	High Similarity	NPC262282
0.8671	High Similarity	NPC287275
0.8667	High Similarity	NPC32463
0.8667	High Similarity	NPC12694
0.8657	High Similarity	NPC219923
0.8652	High Similarity	NPC281207
0.8652	High Similarity	NPC269652
0.8643	High Similarity	NPC124269
0.8643	High Similarity	NPC280284
0.8643	High Similarity	NPC99333
0.8643	High Similarity	NPC188947
0.8633	High Similarity	NPC194281
0.8633	High Similarity	NPC471069
0.8633	High Similarity	NPC124784
0.8633	High Similarity	NPC234133
0.8633	High Similarity	NPC473887
0.8633	High Similarity	NPC471068
0.8633	High Similarity	NPC47815
0.8633	High Similarity	NPC240593
0.8633	High Similarity	NPC29353
0.8633	High Similarity	NPC127447
0.8633	High Similarity	NPC231772
0.863	High Similarity	NPC295036
0.8623	High Similarity	NPC61499
0.8615	High Similarity	NPC302107
0.8613	High Similarity	NPC129132
0.8613	High Similarity	NPC55147
0.8613	High Similarity	NPC54503
0.8613	High Similarity	NPC87231
0.8613	High Similarity	NPC257756
0.8613	High Similarity	NPC205468
0.8613	High Similarity	NPC212631
0.8611	High Similarity	NPC153758
0.8603	High Similarity	NPC472517
0.8601	High Similarity	NPC95123
0.8601	High Similarity	NPC302181
0.8601	High Similarity	NPC66404
0.8592	High Similarity	NPC136840
0.8592	High Similarity	NPC105648
0.8592	High Similarity	NPC229916
0.8582	High Similarity	NPC258567
0.8582	High Similarity	NPC243688
0.8582	High Similarity	NPC152042
0.8582	High Similarity	NPC155552
0.8582	High Similarity	NPC254994
0.8582	High Similarity	NPC241838
0.8582	High Similarity	NPC121740
0.8582	High Similarity	NPC143799
0.8582	High Similarity	NPC224774
0.8571	High Similarity	NPC471072
0.8571	High Similarity	NPC290291
0.8571	High Similarity	NPC93219
0.8571	High Similarity	NPC254841
0.8571	High Similarity	NPC471070
0.8571	High Similarity	NPC471071
0.8571	High Similarity	NPC244495
0.8571	High Similarity	NPC290671
0.8571	High Similarity	NPC275055
0.8562	High Similarity	NPC317492
0.8562	High Similarity	NPC37226
0.8562	High Similarity	NPC226644
0.8562	High Similarity	NPC100818
0.8561	High Similarity	NPC315807
0.8561	High Similarity	NPC266245
0.8552	High Similarity	NPC17816
0.8552	High Similarity	NPC14875
0.8551	High Similarity	NPC263670
0.8551	High Similarity	NPC188646
0.8551	High Similarity	NPC27643
0.8551	High Similarity	NPC139813
0.8551	High Similarity	NPC312318
0.8551	High Similarity	NPC192304
0.8551	High Similarity	NPC175098
0.8551	High Similarity	NPC56031
0.8551	High Similarity	NPC472365
0.8551	High Similarity	NPC242294
0.8551	High Similarity	NPC337373
0.8543	High Similarity	NPC260296
0.8543	High Similarity	NPC115432
0.8542	High Similarity	NPC184649
0.8542	High Similarity	NPC469953
0.8542	High Similarity	NPC134621
0.8542	High Similarity	NPC230943
0.8542	High Similarity	NPC303185
0.854	High Similarity	NPC475008
0.854	High Similarity	NPC64359
0.854	High Similarity	NPC308037
0.854	High Similarity	NPC113006
0.854	High Similarity	NPC262359
0.854	High Similarity	NPC475009
0.854	High Similarity	NPC194277
0.854	High Similarity	NPC186097
0.8538	High Similarity	NPC247553
0.8531	High Similarity	NPC36181
0.8531	High Similarity	NPC471520
0.8531	High Similarity	NPC53192
0.8529	High Similarity	NPC307732
0.8529	High Similarity	NPC42292
0.8521	High Similarity	NPC103342
0.8521	High Similarity	NPC146679
0.8521	High Similarity	NPC230285
0.8521	High Similarity	NPC220106
0.8521	High Similarity	NPC103904
0.8521	High Similarity	NPC59951
0.8521	High Similarity	NPC184536
0.8519	High Similarity	NPC469453
0.8519	High Similarity	NPC2596
0.8514	High Similarity	NPC41326
0.8503	High Similarity	NPC470107
0.85	High Similarity	NPC13408
0.8496	Intermediate Similarity	NPC89630
0.8493	Intermediate Similarity	NPC168085
0.8489	Intermediate Similarity	NPC172262
0.8489	Intermediate Similarity	NPC248872
0.8489	Intermediate Similarity	NPC286336
0.8483	Intermediate Similarity	NPC470322
0.8483	Intermediate Similarity	NPC299011
0.8483	Intermediate Similarity	NPC154217
0.8483	Intermediate Similarity	NPC237208
0.8478	Intermediate Similarity	NPC31849
0.8477	Intermediate Similarity	NPC244750
0.8472	Intermediate Similarity	NPC196459
0.8472	Intermediate Similarity	NPC470296
0.8472	Intermediate Similarity	NPC94794
0.8472	Intermediate Similarity	NPC188632
0.8472	Intermediate Similarity	NPC112791
0.8472	Intermediate Similarity	NPC87609
0.8472	Intermediate Similarity	NPC113770
0.8467	Intermediate Similarity	NPC137264
0.8462	Intermediate Similarity	NPC90582
0.8462	Intermediate Similarity	NPC110969
0.8462	Intermediate Similarity	NPC310128
0.8462	Intermediate Similarity	NPC3188
0.8462	Intermediate Similarity	NPC262094
0.8462	Intermediate Similarity	NPC298796
0.8462	Intermediate Similarity	NPC264976
0.8456	Intermediate Similarity	NPC238309
0.8451	Intermediate Similarity	NPC329203
0.8451	Intermediate Similarity	NPC274784
0.8451	Intermediate Similarity	NPC261234
0.8451	Intermediate Similarity	NPC78913
0.8451	Intermediate Similarity	NPC150648
0.8451	Intermediate Similarity	NPC136095
0.8451	Intermediate Similarity	NPC225153
0.8451	Intermediate Similarity	NPC18260
0.8451	Intermediate Similarity	NPC222342
0.8451	Intermediate Similarity	NPC310135
0.8451	Intermediate Similarity	NPC265871
0.8451	Intermediate Similarity	NPC20709
0.8446	Intermediate Similarity	NPC170169
0.8446	Intermediate Similarity	NPC115324
0.8446	Intermediate Similarity	NPC318424
0.844	Intermediate Similarity	NPC103001
0.844	Intermediate Similarity	NPC299379
0.844	Intermediate Similarity	NPC472419
0.844	Intermediate Similarity	NPC228661
0.8435	Intermediate Similarity	NPC477941
0.8433	Intermediate Similarity	NPC88403
0.8429	Intermediate Similarity	NPC9985
0.8429	Intermediate Similarity	NPC239495

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC223616 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	809
0.2-0.3	1444
0.3-0.4	2387
0.4-0.5	2139
0.5-0.6	1339
0.6-0.7	570
0.7-0.8	209
0.8-0.85	37
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8806	High Similarity	NPD6859	Clinical (unspecified phase)
0.8692	High Similarity	NPD422	Phase 1
0.8652	High Similarity	NPD3750	Approved
0.85	High Similarity	NPD1551	Phase 2
0.8433	Intermediate Similarity	NPD1203	Approved
0.8406	Intermediate Similarity	NPD1240	Approved
0.838	Intermediate Similarity	NPD1549	Phase 2
0.8345	Intermediate Similarity	NPD6799	Approved
0.831	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD3748	Approved
0.8296	Intermediate Similarity	NPD2797	Approved
0.8289	Intermediate Similarity	NPD3749	Approved
0.8288	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD1607	Approved
0.8222	Intermediate Similarity	NPD3225	Approved
0.8209	Intermediate Similarity	NPD9717	Approved
0.82	Intermediate Similarity	NPD7411	Suspended
0.8194	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD920	Approved
0.8169	Intermediate Similarity	NPD1510	Phase 2
0.8138	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1296	Phase 2
0.8129	Intermediate Similarity	NPD3268	Approved
0.8125	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8116	Intermediate Similarity	NPD6832	Phase 2
0.8112	Intermediate Similarity	NPD2935	Discontinued
0.8106	Intermediate Similarity	NPD1548	Phase 1
0.8105	Intermediate Similarity	NPD7768	Phase 2
0.8105	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD3882	Suspended
0.8074	Intermediate Similarity	NPD1481	Phase 2
0.8069	Intermediate Similarity	NPD1243	Approved
0.8052	Intermediate Similarity	NPD7075	Discontinued
0.8042	Intermediate Similarity	NPD4308	Phase 3
0.8041	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD1535	Discovery
0.8	Intermediate Similarity	NPD3764	Approved
0.7986	Intermediate Similarity	NPD2796	Approved
0.7974	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD2801	Approved
0.7974	Intermediate Similarity	NPD7819	Suspended
0.7973	Intermediate Similarity	NPD1511	Approved
0.7961	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD2800	Approved
0.7933	Intermediate Similarity	NPD5403	Approved
0.7919	Intermediate Similarity	NPD2533	Approved
0.7919	Intermediate Similarity	NPD2534	Approved
0.7919	Intermediate Similarity	NPD5401	Approved
0.7919	Intermediate Similarity	NPD2532	Approved
0.7917	Intermediate Similarity	NPD2799	Discontinued
0.7908	Intermediate Similarity	NPD6801	Discontinued
0.7908	Intermediate Similarity	NPD1934	Approved
0.7905	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD3266	Approved
0.7899	Intermediate Similarity	NPD3267	Approved
0.7891	Intermediate Similarity	NPD4628	Phase 3
0.7872	Intermediate Similarity	NPD2313	Discontinued
0.7868	Intermediate Similarity	NPD1610	Phase 2
0.7867	Intermediate Similarity	NPD1512	Approved
0.7857	Intermediate Similarity	NPD4908	Phase 1
0.7857	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD1465	Phase 2
0.7857	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD9545	Approved
0.7836	Intermediate Similarity	NPD1894	Discontinued
0.7832	Intermediate Similarity	NPD230	Phase 1
0.7832	Intermediate Similarity	NPD5124	Phase 1
0.7832	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD447	Suspended
0.7832	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD1608	Approved
0.7808	Intermediate Similarity	NPD2344	Approved
0.7808	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD3817	Phase 2
0.7806	Intermediate Similarity	NPD5402	Approved
0.7793	Intermediate Similarity	NPD7033	Discontinued
0.7778	Intermediate Similarity	NPD4380	Phase 2
0.7764	Intermediate Similarity	NPD3818	Discontinued
0.7762	Intermediate Similarity	NPD4307	Phase 2
0.775	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD6798	Discontinued
0.7746	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1241	Discontinued
0.7716	Intermediate Similarity	NPD5844	Phase 1
0.7716	Intermediate Similarity	NPD7286	Phase 2
0.7714	Intermediate Similarity	NPD1019	Discontinued
0.7712	Intermediate Similarity	NPD3226	Approved
0.7708	Intermediate Similarity	NPD6355	Discontinued
0.7707	Intermediate Similarity	NPD6971	Discontinued
0.7703	Intermediate Similarity	NPD1652	Phase 2
0.7692	Intermediate Similarity	NPD4288	Approved
0.7692	Intermediate Similarity	NPD6233	Phase 2
0.7692	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD9493	Approved
0.7683	Intermediate Similarity	NPD6559	Discontinued
0.7625	Intermediate Similarity	NPD7229	Phase 3
0.7625	Intermediate Similarity	NPD6232	Discontinued
0.7622	Intermediate Similarity	NPD5953	Discontinued
0.7622	Intermediate Similarity	NPD411	Approved
0.7616	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD2309	Approved
0.7591	Intermediate Similarity	NPD17	Approved
0.7586	Intermediate Similarity	NPD1933	Approved
0.7582	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6005	Phase 3
0.7568	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6002	Phase 3
0.7568	Intermediate Similarity	NPD6004	Phase 3
0.7568	Intermediate Similarity	NPD2346	Discontinued
0.7566	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD37	Approved
0.7547	Intermediate Similarity	NPD6234	Discontinued
0.7547	Intermediate Similarity	NPD919	Approved
0.7535	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4966	Approved
0.7532	Intermediate Similarity	NPD4967	Phase 2
0.7532	Intermediate Similarity	NPD4965	Approved
0.7519	Intermediate Similarity	NPD5535	Approved
0.7517	Intermediate Similarity	NPD1613	Approved
0.7517	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD5494	Approved
0.75	Intermediate Similarity	NPD6099	Approved
0.7485	Intermediate Similarity	NPD7473	Discontinued
0.7453	Intermediate Similarity	NPD7199	Phase 2
0.7448	Intermediate Similarity	NPD4062	Phase 3
0.7434	Intermediate Similarity	NPD7440	Discontinued
0.7425	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6166	Phase 2
0.7419	Intermediate Similarity	NPD1653	Approved
0.741	Intermediate Similarity	NPD3847	Discontinued
0.741	Intermediate Similarity	NPD3496	Discontinued
0.7394	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7054	Approved
0.7385	Intermediate Similarity	NPD9697	Approved
0.7383	Intermediate Similarity	NPD4476	Approved
0.7383	Intermediate Similarity	NPD4477	Approved
0.7362	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD2614	Approved
0.7357	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7472	Approved
0.7349	Intermediate Similarity	NPD7074	Phase 3
0.7346	Intermediate Similarity	NPD6959	Discontinued
0.7338	Intermediate Similarity	NPD1778	Approved
0.7324	Intermediate Similarity	NPD1283	Approved
0.731	Intermediate Similarity	NPD4625	Phase 3
0.731	Intermediate Similarity	NPD3027	Phase 3
0.7305	Intermediate Similarity	NPD6797	Phase 2
0.7303	Intermediate Similarity	NPD7003	Approved
0.7301	Intermediate Similarity	NPD5710	Approved
0.7301	Intermediate Similarity	NPD5711	Approved
0.7297	Intermediate Similarity	NPD6651	Approved
0.7292	Intermediate Similarity	NPD2861	Phase 2
0.729	Intermediate Similarity	NPD6273	Approved
0.7279	Intermediate Similarity	NPD4060	Phase 1
0.7279	Intermediate Similarity	NPD943	Approved
0.7267	Intermediate Similarity	NPD4287	Approved
0.7262	Intermediate Similarity	NPD7251	Discontinued
0.7261	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD3926	Phase 2
0.7255	Intermediate Similarity	NPD2354	Approved
0.7255	Intermediate Similarity	NPD6190	Approved
0.7254	Intermediate Similarity	NPD4749	Approved
0.7239	Intermediate Similarity	NPD1247	Approved
0.7237	Intermediate Similarity	NPD2654	Approved
0.723	Intermediate Similarity	NPD4622	Approved
0.723	Intermediate Similarity	NPD4340	Discontinued
0.723	Intermediate Similarity	NPD1184	Approved
0.723	Intermediate Similarity	NPD4618	Approved
0.7229	Intermediate Similarity	NPD7228	Approved
0.7222	Intermediate Similarity	NPD2798	Approved
0.7219	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7808	Phase 3
0.7203	Intermediate Similarity	NPD1876	Approved
0.7197	Intermediate Similarity	NPD968	Approved
0.7197	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3134	Approved
0.7188	Intermediate Similarity	NPD8455	Phase 2
0.7183	Intermediate Similarity	NPD3972	Approved
0.7183	Intermediate Similarity	NPD9269	Phase 2
0.7179	Intermediate Similarity	NPD5049	Phase 3
0.7171	Intermediate Similarity	NPD2424	Discontinued
0.7161	Intermediate Similarity	NPD4357	Discontinued
0.7153	Intermediate Similarity	NPD1164	Approved
0.7152	Intermediate Similarity	NPD1537	Approved
0.7152	Intermediate Similarity	NPD1519	Approved
0.7152	Intermediate Similarity	NPD1538	Phase 1
0.7143	Intermediate Similarity	NPD1358	Approved
0.7143	Intermediate Similarity	NPD5585	Approved
0.7143	Intermediate Similarity	NPD9265	Clinical (unspecified phase)

Structure

CID223616 OpenBabel06191716022D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.5241 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46848332
ChEMBL	CHEMBL1164845
ZINC

Physicochemical Properties

Molecular Weight:	284.07
ALogP:	-0.7913
MLogP:	2.67
XLogP:	2.63
# Rotatable Bonds:	5
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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