NPASS Natural Product

Natural Product: NPC119910

Natural Product ID:	NPC119910
Common Name:	4-Acetyl-4-Demethyl-Podophyllotoxin
IUPAC Name:	[4-[(5R,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
Synonyms:
Molecular Formula:	C23H22O9
Standard InCHIKey:	FPGSRCHTAOFUND-MGNXDGSBSA-N
Standard InCHI:	InChI=1S/C23H22O9/c1-10(24)32-22-17(27-2)4-11(5-18(22)28-3)19-12-6-15-16(31-9-30-15)7-13(12)21(25)14-8-29-23(26)20(14)19/h4-7,14,19-21,25H,8-9H2,1-3H3/t14-,19+,20-,21-/m0/s1
Canonical SMILES:	COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO10903	Sinopodophyllum hexandrum	Species	Berberidaceae	Eukaryota		UNPD*
NPO14752	Sinopodophyllum emodi	Species	Berberidaceae	Eukaryota	roots and rhizomes	PMID[21570846]
NPO6893	Dimorphotheca sinuata	Species	Asteraceae	Eukaryota		UNPD*
NPO11163	Methylobacterium organophilum	Species	Methylobacteriaceae	Bacteria		UNPD*
NPO11417	Gesneria cardinalis	Species	Crambidae	Eukaryota		UNPD*
NPO3025	Schefflera capitata	Species	Araliaceae	Eukaryota		UNPD*
NPO4464	Senecio mexicanus	Species	Asteraceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	76	nM	21570846
NPT91	Cell Line	KB	Homo sapiens	IC50	=	50	nM	21570846

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 NPC119910 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	275
0.1-0.2	1054
0.2-0.3	2182
0.3-0.4	4098
0.4-0.5	7187
0.5-0.6	4754
0.6-0.7	4209
0.7-0.8	6273
0.8-0.85	690
0.85-0.9	126
0.9-0.95	31
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9801	High Similarity	NPC32373
0.9801	High Similarity	NPC237946
0.9737	High Similarity	NPC19947
0.9737	High Similarity	NPC207584
0.961	High Similarity	NPC150943
0.961	High Similarity	NPC91634
0.961	High Similarity	NPC268718
0.9603	High Similarity	NPC245948
0.9548	High Similarity	NPC288149
0.9548	High Similarity	NPC115624
0.949	High Similarity	NPC222531
0.9484	High Similarity	NPC96593
0.947	High Similarity	NPC210642
0.947	High Similarity	NPC13985
0.9427	High Similarity	NPC14294
0.9427	High Similarity	NPC116759
0.9423	High Similarity	NPC152424
0.9423	High Similarity	NPC100465
0.9355	High Similarity	NPC163527
0.9355	High Similarity	NPC181168
0.9355	High Similarity	NPC115281
0.9286	High Similarity	NPC103197
0.9286	High Similarity	NPC273578
0.9286	High Similarity	NPC30009
0.9276	High Similarity	NPC149505
0.925	High Similarity	NPC185498
0.9221	High Similarity	NPC178574
0.9221	High Similarity	NPC65591
0.9205	High Similarity	NPC104024
0.9205	High Similarity	NPC80230
0.9205	High Similarity	NPC65574
0.9205	High Similarity	NPC101755
0.9205	High Similarity	NPC304687
0.9187	High Similarity	NPC306475
0.9156	High Similarity	NPC56184
0.9136	High Similarity	NPC179240
0.9085	High Similarity	NPC177476
0.9085	High Similarity	NPC262455
0.9085	High Similarity	NPC477698
0.9038	High Similarity	NPC136757
0.9038	High Similarity	NPC473425
0.8968	High Similarity	NPC164082
0.8968	High Similarity	NPC303519
0.8961	High Similarity	NPC668
0.8961	High Similarity	NPC293757
0.8961	High Similarity	NPC174512
0.8961	High Similarity	NPC477695
0.8961	High Similarity	NPC474965
0.8951	High Similarity	NPC474042
0.8951	High Similarity	NPC174734
0.891	High Similarity	NPC477699
0.8903	High Similarity	NPC24425
0.8903	High Similarity	NPC473989
0.8896	High Similarity	NPC304821
0.8874	High Similarity	NPC40237
0.8874	High Similarity	NPC287124
0.8874	High Similarity	NPC151423
0.8854	High Similarity	NPC473236
0.8846	High Similarity	NPC477700
0.8841	High Similarity	NPC117911
0.8839	High Similarity	NPC216223
0.8839	High Similarity	NPC145569
0.8805	High Similarity	NPC473323
0.8805	High Similarity	NPC478055
0.8797	High Similarity	NPC312763
0.8797	High Similarity	NPC178195
0.8797	High Similarity	NPC348849
0.8782	High Similarity	NPC229882
0.8782	High Similarity	NPC158635
0.8774	High Similarity	NPC316676
0.8774	High Similarity	NPC262804
0.8774	High Similarity	NPC325720
0.8774	High Similarity	NPC40654
0.8766	High Similarity	NPC3982
0.8766	High Similarity	NPC212890
0.8758	High Similarity	NPC474770
0.8758	High Similarity	NPC218841
0.8758	High Similarity	NPC475000
0.8758	High Similarity	NPC166884
0.8758	High Similarity	NPC141569
0.8758	High Similarity	NPC92693
0.8758	High Similarity	NPC477701
0.875	High Similarity	NPC210354
0.875	High Similarity	NPC176586
0.8742	High Similarity	NPC186316
0.8742	High Similarity	NPC238834
0.8735	High Similarity	NPC474075
0.8735	High Similarity	NPC129930
0.8735	High Similarity	NPC114550
0.8735	High Similarity	NPC471921
0.8735	High Similarity	NPC20114
0.8735	High Similarity	NPC312006
0.8735	High Similarity	NPC471920
0.8735	High Similarity	NPC471922
0.8735	High Similarity	NPC292712
0.8734	High Similarity	NPC245615
0.8734	High Similarity	NPC115466
0.8734	High Similarity	NPC299706
0.8734	High Similarity	NPC61604
0.8726	High Similarity	NPC32079
0.8718	High Similarity	NPC125570
0.8701	High Similarity	NPC477702
0.8696	High Similarity	NPC173726
0.8696	High Similarity	NPC474043
0.8696	High Similarity	NPC241600
0.8693	High Similarity	NPC474288
0.869	High Similarity	NPC23593
0.8688	High Similarity	NPC29727
0.8683	High Similarity	NPC184624
0.8671	High Similarity	NPC302610
0.8667	High Similarity	NPC167231
0.8667	High Similarity	NPC79322
0.8667	High Similarity	NPC215802
0.8654	High Similarity	NPC477879
0.865	High Similarity	NPC116838
0.865	High Similarity	NPC22130
0.8645	High Similarity	NPC193779
0.8642	High Similarity	NPC470637
0.8642	High Similarity	NPC63061
0.8636	High Similarity	NPC177644
0.8636	High Similarity	NPC191158
0.8631	High Similarity	NPC107739
0.8625	High Similarity	NPC234730
0.8618	High Similarity	NPC226547
0.8616	High Similarity	NPC24562
0.8616	High Similarity	NPC474606
0.8608	High Similarity	NPC474975
0.8608	High Similarity	NPC475756
0.8598	High Similarity	NPC475865
0.8589	High Similarity	NPC191352
0.8589	High Similarity	NPC239890
0.8589	High Similarity	NPC258322
0.8589	High Similarity	NPC209411
0.8588	High Similarity	NPC236089
0.8581	High Similarity	NPC180953
0.8581	High Similarity	NPC475868
0.858	High Similarity	NPC473713
0.858	High Similarity	NPC263955
0.858	High Similarity	NPC196771
0.8571	High Similarity	NPC477696
0.8571	High Similarity	NPC163635
0.8571	High Similarity	NPC470811
0.8571	High Similarity	NPC477697
0.8563	High Similarity	NPC91043
0.8562	High Similarity	NPC198461
0.8554	High Similarity	NPC471180
0.8554	High Similarity	NPC311912
0.8553	High Similarity	NPC476434
0.8553	High Similarity	NPC471154
0.8543	High Similarity	NPC11453
0.8537	High Similarity	NPC249070
0.8535	High Similarity	NPC130449
0.8535	High Similarity	NPC71726
0.8535	High Similarity	NPC248132
0.8529	High Similarity	NPC29587
0.8529	High Similarity	NPC35266
0.8526	High Similarity	NPC321696
0.8526	High Similarity	NPC321958
0.8526	High Similarity	NPC33832
0.8521	High Similarity	NPC193377
0.8516	High Similarity	NPC172171
0.8516	High Similarity	NPC239254
0.8512	High Similarity	NPC38438
0.8509	High Similarity	NPC188962
0.8509	High Similarity	NPC42871
0.8509	High Similarity	NPC202249
0.8503	High Similarity	NPC88557
0.8497	Intermediate Similarity	NPC46591
0.8494	Intermediate Similarity	NPC83049
0.8494	Intermediate Similarity	NPC320471
0.8494	Intermediate Similarity	NPC471923
0.8494	Intermediate Similarity	NPC118162
0.8487	Intermediate Similarity	NPC283949
0.8481	Intermediate Similarity	NPC240521
0.8481	Intermediate Similarity	NPC85141
0.8481	Intermediate Similarity	NPC55158
0.8481	Intermediate Similarity	NPC286235
0.8481	Intermediate Similarity	NPC51328
0.848	Intermediate Similarity	NPC161609
0.848	Intermediate Similarity	NPC275690
0.8477	Intermediate Similarity	NPC72796
0.8477	Intermediate Similarity	NPC150534
0.8477	Intermediate Similarity	NPC44245
0.8476	Intermediate Similarity	NPC177100
0.8476	Intermediate Similarity	NPC139540
0.8476	Intermediate Similarity	NPC109061
0.8471	Intermediate Similarity	NPC116019
0.8462	Intermediate Similarity	NPC327651
0.8462	Intermediate Similarity	NPC474158
0.8462	Intermediate Similarity	NPC318286
0.8457	Intermediate Similarity	NPC228357
0.8457	Intermediate Similarity	NPC473900
0.8457	Intermediate Similarity	NPC115123
0.8457	Intermediate Similarity	NPC165483
0.8457	Intermediate Similarity	NPC239113
0.8452	Intermediate Similarity	NPC273657
0.8452	Intermediate Similarity	NPC106920
0.8452	Intermediate Similarity	NPC76415
0.8452	Intermediate Similarity	NPC324962
0.8452	Intermediate Similarity	NPC218510

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119910 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	809
0.2-0.3	1626
0.3-0.4	2536
0.4-0.5	2048
0.5-0.6	1116
0.6-0.7	581
0.7-0.8	142
0.8-0.85	8
0.85-0.9	3
0.9-0.95	1
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9801	High Similarity	NPD4967	Phase 2
0.9801	High Similarity	NPD4966	Approved
0.9801	High Similarity	NPD4965	Approved
0.9603	High Similarity	NPD37	Approved
0.9545	High Similarity	NPD6234	Discontinued
0.925	High Similarity	NPD7228	Approved
0.8938	High Similarity	NPD7199	Phase 2
0.8909	High Similarity	NPD7240	Approved
0.8712	High Similarity	NPD7184	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD5844	Phase 1
0.8268	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD3818	Discontinued
0.8113	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8087	Intermediate Similarity	NPD7680	Approved
0.8057	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6232	Discontinued
0.7963	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD7473	Discontinued
0.7929	Intermediate Similarity	NPD8127	Discontinued
0.7862	Intermediate Similarity	NPD6674	Discontinued
0.7829	Intermediate Similarity	NPD6559	Discontinued
0.7816	Intermediate Similarity	NPD7074	Phase 3
0.7805	Intermediate Similarity	NPD1653	Approved
0.7784	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD1465	Phase 2
0.7778	Intermediate Similarity	NPD7229	Phase 3
0.7759	Intermediate Similarity	NPD7054	Approved
0.7714	Intermediate Similarity	NPD7472	Approved
0.7679	Intermediate Similarity	NPD8455	Phase 2
0.7661	Intermediate Similarity	NPD5494	Approved
0.7633	Intermediate Similarity	NPD3817	Phase 2
0.7622	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD1934	Approved
0.7613	Intermediate Similarity	NPD3027	Phase 3
0.7593	Intermediate Similarity	NPD4110	Phase 3
0.7593	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD6166	Phase 2
0.7586	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD7808	Phase 3
0.758	Intermediate Similarity	NPD1613	Approved
0.758	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD7819	Suspended
0.7574	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD3787	Discontinued
0.7571	Intermediate Similarity	NPD6797	Phase 2
0.7571	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD3705	Approved
0.7544	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD8312	Approved
0.7542	Intermediate Similarity	NPD8313	Approved
0.7528	Intermediate Similarity	NPD7251	Discontinued
0.7527	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2532	Approved
0.7515	Intermediate Similarity	NPD2534	Approved
0.7515	Intermediate Similarity	NPD2533	Approved
0.7485	Intermediate Similarity	NPD3882	Suspended
0.7485	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD2801	Approved
0.747	Intermediate Similarity	NPD6273	Approved
0.7468	Intermediate Similarity	NPD4140	Approved
0.7456	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7097	Phase 1
0.743	Intermediate Similarity	NPD7685	Pre-registration
0.7421	Intermediate Similarity	NPD6355	Discontinued
0.7414	Intermediate Similarity	NPD6959	Discontinued
0.7407	Intermediate Similarity	NPD6005	Phase 3
0.7407	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6002	Phase 3
0.7407	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6004	Phase 3
0.7401	Intermediate Similarity	NPD3751	Discontinued
0.7396	Intermediate Similarity	NPD7028	Phase 2
0.7385	Intermediate Similarity	NPD7827	Phase 1
0.7378	Intermediate Similarity	NPD4628	Phase 3
0.7378	Intermediate Similarity	NPD3750	Approved
0.7372	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD4060	Phase 1
0.7351	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD6099	Approved
0.7346	Intermediate Similarity	NPD6100	Approved
0.7346	Intermediate Similarity	NPD2438	Suspended
0.7342	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6798	Discontinued
0.7341	Intermediate Similarity	NPD7075	Discontinued
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD3226	Approved
0.7333	Intermediate Similarity	NPD6190	Approved
0.7326	Intermediate Similarity	NPD5402	Approved
0.7325	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4908	Phase 1
0.731	Intermediate Similarity	NPD6801	Discontinued
0.7301	Intermediate Similarity	NPD7266	Discontinued
0.7301	Intermediate Similarity	NPD5763	Approved
0.7301	Intermediate Similarity	NPD5762	Approved
0.7296	Intermediate Similarity	NPD8032	Phase 2
0.7296	Intermediate Similarity	NPD6233	Phase 2
0.7267	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7411	Suspended
0.725	Intermediate Similarity	NPD3620	Phase 2
0.725	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2797	Approved
0.7241	Intermediate Similarity	NPD3749	Approved
0.7228	Intermediate Similarity	NPD8434	Phase 2
0.7225	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD5124	Phase 1
0.7205	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD919	Approved
0.7193	Intermediate Similarity	NPD4380	Phase 2
0.7188	Intermediate Similarity	NPD5005	Approved
0.7188	Intermediate Similarity	NPD5006	Approved
0.7184	Intermediate Similarity	NPD7768	Phase 2
0.7179	Intermediate Similarity	NPD1283	Approved
0.7178	Intermediate Similarity	NPD3748	Approved
0.7178	Intermediate Similarity	NPD7033	Discontinued
0.717	Intermediate Similarity	NPD4625	Phase 3
0.7166	Intermediate Similarity	NPD7296	Approved
0.7161	Intermediate Similarity	NPD1608	Approved
0.716	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2979	Phase 3
0.7143	Intermediate Similarity	NPD8151	Discontinued
0.7143	Intermediate Similarity	NPD1511	Approved
0.7135	Intermediate Similarity	NPD7458	Discontinued
0.7125	Intermediate Similarity	NPD3268	Approved
0.7125	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD5403	Approved
0.7108	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD7549	Discontinued
0.7101	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD447	Suspended
0.7099	Intermediate Similarity	NPD5735	Approved
0.7099	Intermediate Similarity	NPD230	Phase 1
0.7097	Intermediate Similarity	NPD1610	Phase 2
0.7093	Intermediate Similarity	NPD6599	Discontinued
0.7081	Intermediate Similarity	NPD6663	Approved
0.7071	Intermediate Similarity	NPD7783	Phase 2
0.7071	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD4420	Approved
0.7063	Intermediate Similarity	NPD7095	Approved
0.7059	Intermediate Similarity	NPD1512	Approved
0.7055	Intermediate Similarity	NPD6653	Approved
0.7049	Intermediate Similarity	NPD7039	Approved
0.7049	Intermediate Similarity	NPD7038	Approved
0.7044	Intermediate Similarity	NPD2861	Phase 2
0.7041	Intermediate Similarity	NPD6799	Approved
0.7039	Intermediate Similarity	NPD3926	Phase 2
0.7019	Intermediate Similarity	NPD3764	Approved
0.7013	Intermediate Similarity	NPD1357	Approved
0.7006	Intermediate Similarity	NPD4749	Approved
0.7006	Intermediate Similarity	NPD1652	Phase 2
0.7	Intermediate Similarity	NPD5401	Approved
0.7	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1933	Approved
0.6988	Remote Similarity	NPD2346	Discontinued
0.6988	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1091	Approved
0.6987	Remote Similarity	NPD1281	Approved
0.6983	Remote Similarity	NPD5711	Approved
0.6983	Remote Similarity	NPD5710	Approved
0.6982	Remote Similarity	NPD5058	Phase 3
0.6981	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD7435	Discontinued
0.6968	Remote Similarity	NPD17	Approved
0.6966	Remote Similarity	NPD6746	Phase 2
0.6964	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD8166	Discontinued
0.6949	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1549	Phase 2
0.6944	Remote Similarity	NPD5242	Approved
0.6937	Remote Similarity	NPD3018	Phase 2
0.6937	Remote Similarity	NPD5736	Approved
0.6932	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD5353	Approved
0.6928	Remote Similarity	NPD4476	Approved
0.6928	Remote Similarity	NPD1551	Phase 2
0.6928	Remote Similarity	NPD4477	Approved
0.6928	Remote Similarity	NPD2796	Approved
0.6928	Remote Similarity	NPD2935	Discontinued
0.6927	Remote Similarity	NPD2973	Approved
0.6927	Remote Similarity	NPD2975	Approved
0.6927	Remote Similarity	NPD1247	Approved
0.6927	Remote Similarity	NPD2974	Approved
0.6923	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD920	Approved
0.6915	Remote Similarity	NPD6841	Approved
0.6915	Remote Similarity	NPD6842	Approved
0.6915	Remote Similarity	NPD6843	Phase 3
0.6914	Remote Similarity	NPD7985	Registered
0.6907	Remote Similarity	NPD6781	Approved
0.6907	Remote Similarity	NPD6778	Approved
0.6907	Remote Similarity	NPD6782	Approved
0.6907	Remote Similarity	NPD6779	Approved

Structure

CID119910 OpenBabel06191715472D 32 36 0 0 1 0 0 0 0 0999 V2000 0.6728 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.0000 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 5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 18 2 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 24 2 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 8 1 6 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 11 1 1 0 0 0 19 20 1 0 0 0 0 20 23 1 1 0 0 0 21 25 1 1 0 0 0 22 32 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53359026
ChEMBL	CHEMBL1778157
ZINC

Physicochemical Properties

Molecular Weight:	442.13
ALogP:	-1.53
MLogP:	3
XLogP:	1.48
# Rotatable Bonds:	9
Polar Surface Area:	109.75
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	32

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