NPASS Natural Product

Natural Product: NPC220577

Natural Product ID:	NPC220577
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H26O7
Standard InCHIKey:	SODNIZGPTDJTHN-RYUDHWBXSA-N
Standard InCHI:	InChI=1S/C23H26O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12H,7,10H2,1-6H3/t11-,12-/m0/s1
Canonical SMILES:	COc1cc2C[C@H](C)[C@H](C)C(=O)c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
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
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota	aerial parts	Erlang Mountain area of Sichuan Province, China	2007-SEP	PMID[19413342]
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota				UNPD*
NPO9834	Veronica austriaca	Species	Plantaginaceae	Eukaryota				UNPD*
NPO11167	Prunus ssiori	Species	Rosaceae	Eukaryota				UNPD*
NPO7128	Cynthia savignyi	NA	NA	NA				UNPD*
NPO6903	Lecanora straminea	Species	Lecanoraceae	Eukaryota				UNPD*
NPO7374	Seseli montanum	Species	Apiaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	20400	nM	19413342
NPT1452	Cell Line	C8166	Homo sapiens	CC50	>	200000	nM	19413342
NPT2	Others	Unspecified		Ratio CC50/EC50	>	9.8		19413342

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 NPC220577 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	337
0.1-0.2	1296
0.2-0.3	2385
0.3-0.4	6183
0.4-0.5	7229
0.5-0.6	2456
0.6-0.7	4599
0.7-0.8	5655
0.8-0.85	615
0.85-0.9	117
0.9-0.95	16
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.96	High Similarity	NPC325122
0.9351	High Similarity	NPC475865
0.9338	High Similarity	NPC477380
0.9329	High Similarity	NPC104353
0.9286	High Similarity	NPC61141
0.9276	High Similarity	NPC477885
0.9184	High Similarity	NPC87295
0.9167	High Similarity	NPC477884
0.9091	High Similarity	NPC125713
0.9079	High Similarity	NPC178195
0.9079	High Similarity	NPC348849
0.9073	High Similarity	NPC272566
0.9054	High Similarity	NPC296575
0.9054	High Similarity	NPC224687
0.9038	High Similarity	NPC469512
0.9032	High Similarity	NPC474770
0.9026	High Similarity	NPC474990
0.8981	High Similarity	NPC469475
0.8981	High Similarity	NPC469518
0.8974	High Similarity	NPC258322
0.8974	High Similarity	NPC191352
0.8974	High Similarity	NPC319749
0.8966	High Similarity	NPC470962
0.8954	High Similarity	NPC478213
0.8954	High Similarity	NPC57211
0.8947	High Similarity	NPC279061
0.8931	High Similarity	NPC471180
0.8919	High Similarity	NPC18211
0.8917	High Similarity	NPC280778
0.8896	High Similarity	NPC478238
0.8889	High Similarity	NPC148497
0.8889	High Similarity	NPC52623
0.8889	High Similarity	NPC153008
0.8889	High Similarity	NPC474514
0.8882	High Similarity	NPC469506
0.8882	High Similarity	NPC178737
0.8882	High Similarity	NPC303519
0.8839	High Similarity	NPC301897
0.8828	High Similarity	NPC471182
0.8827	High Similarity	NPC477881
0.8819	High Similarity	NPC256776
0.8819	High Similarity	NPC185680
0.8819	High Similarity	NPC145722
0.8816	High Similarity	NPC316989
0.8808	High Similarity	NPC327352
0.8808	High Similarity	NPC304821
0.8808	High Similarity	NPC252281
0.8808	High Similarity	NPC198129
0.8808	High Similarity	NPC477375
0.8792	High Similarity	NPC143092
0.8782	High Similarity	NPC258644
0.8766	High Similarity	NPC68882
0.8765	High Similarity	NPC471181
0.8758	High Similarity	NPC234152
0.875	High Similarity	NPC477374
0.875	High Similarity	NPC83049
0.875	High Similarity	NPC477376
0.875	High Similarity	NPC322426
0.875	High Similarity	NPC118162
0.875	High Similarity	NPC85141
0.875	High Similarity	NPC476058
0.875	High Similarity	NPC320471
0.8734	High Similarity	NPC209411
0.8734	High Similarity	NPC239890
0.8725	High Similarity	NPC125134
0.8725	High Similarity	NPC137920
0.8725	High Similarity	NPC86455
0.871	High Similarity	NPC244371
0.8704	High Similarity	NPC477883
0.8701	High Similarity	NPC118332
0.8699	High Similarity	NPC32189
0.8696	High Similarity	NPC311912
0.8696	High Similarity	NPC79322
0.8679	High Similarity	NPC478199
0.8675	High Similarity	NPC321696
0.8675	High Similarity	NPC321958
0.8667	High Similarity	NPC477880
0.8667	High Similarity	NPC477882
0.8662	High Similarity	NPC310206
0.8662	High Similarity	NPC167595
0.8654	High Similarity	NPC284353
0.8645	High Similarity	NPC292460
0.8642	High Similarity	NPC88557
0.8618	High Similarity	NPC24257
0.8618	High Similarity	NPC153620
0.8609	High Similarity	NPC474158
0.8609	High Similarity	NPC318286
0.8609	High Similarity	NPC327651
0.8608	High Similarity	NPC215375
0.8608	High Similarity	NPC62518
0.8608	High Similarity	NPC474043
0.86	High Similarity	NPC76415
0.86	High Similarity	NPC218510
0.8599	High Similarity	NPC155063
0.8598	High Similarity	NPC474568
0.859	High Similarity	NPC279930
0.859	High Similarity	NPC273578
0.8581	High Similarity	NPC290714
0.8581	High Similarity	NPC474414
0.8581	High Similarity	NPC201404
0.8581	High Similarity	NPC44573
0.8581	High Similarity	NPC53722
0.858	High Similarity	NPC42230
0.8571	High Similarity	NPC475953
0.8571	High Similarity	NPC187923
0.8562	High Similarity	NPC474999
0.8562	High Similarity	NPC469575
0.8553	High Similarity	NPC213482
0.8543	High Similarity	NPC475000
0.8543	High Similarity	NPC474036
0.8543	High Similarity	NPC326144
0.8535	High Similarity	NPC42871
0.8535	High Similarity	NPC234730
0.8535	High Similarity	NPC202249
0.8535	High Similarity	NPC188962
0.8533	High Similarity	NPC58229
0.8526	High Similarity	NPC77237
0.8526	High Similarity	NPC35544
0.8526	High Similarity	NPC217708
0.8526	High Similarity	NPC104728
0.8526	High Similarity	NPC308739
0.8526	High Similarity	NPC477377
0.8526	High Similarity	NPC297271
0.8526	High Similarity	NPC126405
0.8526	High Similarity	NPC53669
0.8526	High Similarity	NPC24562
0.8526	High Similarity	NPC308555
0.8526	High Similarity	NPC16791
0.8516	High Similarity	NPC62354
0.8516	High Similarity	NPC474975
0.8503	High Similarity	NPC38101
0.85	High Similarity	NPC260640
0.85	High Similarity	NPC295009
0.85	High Similarity	NPC34376
0.8497	Intermediate Similarity	NPC216314
0.8497	Intermediate Similarity	NPC120924
0.8497	Intermediate Similarity	NPC88345
0.8497	Intermediate Similarity	NPC195919
0.8491	Intermediate Similarity	NPC238405
0.8491	Intermediate Similarity	NPC113055
0.8491	Intermediate Similarity	NPC257914
0.8491	Intermediate Similarity	NPC104459
0.8487	Intermediate Similarity	NPC27106
0.8487	Intermediate Similarity	NPC182842
0.8487	Intermediate Similarity	NPC207732
0.8481	Intermediate Similarity	NPC239113
0.8481	Intermediate Similarity	NPC261484
0.8481	Intermediate Similarity	NPC109765
0.8481	Intermediate Similarity	NPC115123
0.8481	Intermediate Similarity	NPC469474
0.8477	Intermediate Similarity	NPC474288
0.8477	Intermediate Similarity	NPC185607
0.8471	Intermediate Similarity	NPC198461
0.8471	Intermediate Similarity	NPC312763
0.8467	Intermediate Similarity	NPC28398
0.8466	Intermediate Similarity	NPC474948
0.8462	Intermediate Similarity	NPC78505
0.8462	Intermediate Similarity	NPC475229
0.8462	Intermediate Similarity	NPC151425
0.8462	Intermediate Similarity	NPC477378
0.8462	Intermediate Similarity	NPC473732
0.8457	Intermediate Similarity	NPC474647
0.8457	Intermediate Similarity	NPC475738
0.8456	Intermediate Similarity	NPC46947
0.8452	Intermediate Similarity	NPC177830
0.8452	Intermediate Similarity	NPC149505
0.8447	Intermediate Similarity	NPC18284
0.8447	Intermediate Similarity	NPC302741
0.8447	Intermediate Similarity	NPC76687
0.8447	Intermediate Similarity	NPC273021
0.8442	Intermediate Similarity	NPC470511
0.8442	Intermediate Similarity	NPC117463
0.8442	Intermediate Similarity	NPC40654
0.8442	Intermediate Similarity	NPC262804
0.8438	Intermediate Similarity	NPC225624
0.8438	Intermediate Similarity	NPC285973
0.8431	Intermediate Similarity	NPC136278
0.8431	Intermediate Similarity	NPC193779
0.8428	Intermediate Similarity	NPC202495
0.8424	Intermediate Similarity	NPC38438
0.8421	Intermediate Similarity	NPC46880
0.8421	Intermediate Similarity	NPC476054
0.8418	Intermediate Similarity	NPC3273
0.8418	Intermediate Similarity	NPC238834
0.8418	Intermediate Similarity	NPC254163
0.8418	Intermediate Similarity	NPC476065
0.8415	Intermediate Similarity	NPC211309
0.8411	Intermediate Similarity	NPC36531
0.8411	Intermediate Similarity	NPC184641
0.8411	Intermediate Similarity	NPC210354
0.8411	Intermediate Similarity	NPC133934
0.8411	Intermediate Similarity	NPC176586
0.8411	Intermediate Similarity	NPC40237
0.8411	Intermediate Similarity	NPC103637
0.8411	Intermediate Similarity	NPC230538
0.8411	Intermediate Similarity	NPC151423
0.8411	Intermediate Similarity	NPC184684
0.8411	Intermediate Similarity	NPC229172
0.8408	Intermediate Similarity	NPC475116
0.8408	Intermediate Similarity	NPC477960

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC220577 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	349
0.1-0.2	919
0.2-0.3	1570
0.3-0.4	2738
0.4-0.5	1995
0.5-0.6	1001
0.6-0.7	454
0.7-0.8	122
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8808	High Similarity	NPD6980	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD5494	Approved
0.8291	Intermediate Similarity	NPD37	Approved
0.8242	Intermediate Similarity	NPD3818	Discontinued
0.8182	Intermediate Similarity	NPD7473	Discontinued
0.8137	Intermediate Similarity	NPD4967	Phase 2
0.8137	Intermediate Similarity	NPD4966	Approved
0.8137	Intermediate Similarity	NPD4965	Approved
0.811	Intermediate Similarity	NPD6232	Discontinued
0.8061	Intermediate Similarity	NPD3926	Phase 2
0.8049	Intermediate Similarity	NPD7199	Phase 2
0.8037	Intermediate Similarity	NPD6234	Discontinued
0.8025	Intermediate Similarity	NPD3882	Suspended
0.7952	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD2801	Approved
0.7901	Intermediate Similarity	NPD1465	Phase 2
0.7898	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD5844	Phase 1
0.7853	Intermediate Similarity	NPD3817	Phase 2
0.784	Intermediate Similarity	NPD1934	Approved
0.7831	Intermediate Similarity	NPD1247	Approved
0.7824	Intermediate Similarity	NPD7074	Phase 3
0.7818	Intermediate Similarity	NPD919	Approved
0.7805	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7054	Approved
0.7727	Intermediate Similarity	NPD3748	Approved
0.7719	Intermediate Similarity	NPD7472	Approved
0.7706	Intermediate Similarity	NPD7228	Approved
0.7692	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD7819	Suspended
0.7677	Intermediate Similarity	NPD2796	Approved
0.7671	Intermediate Similarity	NPD3705	Approved
0.7651	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD5242	Approved
0.7625	Intermediate Similarity	NPD2533	Approved
0.7625	Intermediate Similarity	NPD2534	Approved
0.7625	Intermediate Similarity	NPD2532	Approved
0.7586	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7808	Phase 3
0.7582	Intermediate Similarity	NPD1240	Approved
0.7572	Intermediate Similarity	NPD6797	Phase 2
0.7562	Intermediate Similarity	NPD6799	Approved
0.7562	Intermediate Similarity	NPD1511	Approved
0.7557	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1243	Approved
0.7531	Intermediate Similarity	NPD920	Approved
0.753	Intermediate Similarity	NPD5353	Approved
0.7529	Intermediate Similarity	NPD7251	Discontinued
0.7529	Intermediate Similarity	NPD6559	Discontinued
0.7529	Intermediate Similarity	NPD7240	Approved
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD6599	Discontinued
0.7485	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6166	Phase 2
0.7484	Intermediate Similarity	NPD1607	Approved
0.7484	Intermediate Similarity	NPD3750	Approved
0.7469	Intermediate Similarity	NPD1512	Approved
0.744	Intermediate Similarity	NPD3749	Approved
0.7419	Intermediate Similarity	NPD230	Phase 1
0.7419	Intermediate Similarity	NPD1933	Approved
0.7407	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD1876	Approved
0.7394	Intermediate Similarity	NPD4380	Phase 2
0.7371	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD943	Approved
0.7349	Intermediate Similarity	NPD6385	Approved
0.7349	Intermediate Similarity	NPD6386	Approved
0.7333	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7458	Discontinued
0.733	Intermediate Similarity	NPD7685	Pre-registration
0.7329	Intermediate Similarity	NPD5536	Phase 2
0.7321	Intermediate Similarity	NPD5978	Approved
0.7321	Intermediate Similarity	NPD5977	Approved
0.731	Intermediate Similarity	NPD6959	Discontinued
0.7303	Intermediate Similarity	NPD2798	Approved
0.7299	Intermediate Similarity	NPD3751	Discontinued
0.7289	Intermediate Similarity	NPD7028	Phase 2
0.7284	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5006	Approved
0.7273	Intermediate Similarity	NPD5005	Approved
0.7267	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD3787	Discontinued
0.7267	Intermediate Similarity	NPD3972	Approved
0.7257	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD1549	Phase 2
0.7235	Intermediate Similarity	NPD7075	Discontinued
0.7233	Intermediate Similarity	NPD2935	Discontinued
0.7226	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2654	Approved
0.7205	Intermediate Similarity	NPD2800	Approved
0.7202	Intermediate Similarity	NPD6801	Discontinued
0.7188	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD2403	Approved
0.7172	Intermediate Similarity	NPD5283	Phase 1
0.717	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD3027	Phase 3
0.716	Intermediate Similarity	NPD4628	Phase 3
0.7158	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4420	Approved
0.7143	Intermediate Similarity	NPD3018	Phase 2
0.7143	Intermediate Similarity	NPD7411	Suspended
0.7125	Intermediate Similarity	NPD6099	Approved
0.7125	Intermediate Similarity	NPD6100	Approved
0.7118	Intermediate Similarity	NPD5402	Approved
0.7118	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1651	Approved
0.7099	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD447	Suspended
0.7086	Intermediate Similarity	NPD1281	Approved
0.7081	Intermediate Similarity	NPD2344	Approved
0.7069	Intermediate Similarity	NPD5710	Approved
0.7069	Intermediate Similarity	NPD5711	Approved
0.7067	Intermediate Similarity	NPD17	Approved
0.7063	Intermediate Similarity	NPD2799	Discontinued
0.7048	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD8151	Discontinued
0.7039	Intermediate Similarity	NPD2981	Phase 2
0.7033	Intermediate Similarity	NPD8434	Phase 2
0.7032	Intermediate Similarity	NPD9494	Approved
0.703	Intermediate Similarity	NPD4357	Discontinued
0.703	Intermediate Similarity	NPD7390	Discontinued
0.7025	Intermediate Similarity	NPD2979	Phase 3
0.7024	Intermediate Similarity	NPD3226	Approved
0.7019	Intermediate Similarity	NPD2438	Suspended
0.7006	Intermediate Similarity	NPD3764	Approved
0.7	Intermediate Similarity	NPD9268	Approved
0.6993	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD2983	Phase 2
0.6993	Remote Similarity	NPD2982	Phase 2
0.6989	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7768	Phase 2
0.6975	Remote Similarity	NPD2346	Discontinued
0.6975	Remote Similarity	NPD1471	Phase 3
0.6975	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD1653	Approved
0.6961	Remote Similarity	NPD8312	Approved
0.6961	Remote Similarity	NPD8313	Approved
0.6951	Remote Similarity	NPD7003	Approved
0.6951	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1283	Approved
0.6941	Remote Similarity	NPD5090	Approved
0.6941	Remote Similarity	NPD5089	Approved
0.6941	Remote Similarity	NPD6873	Phase 2
0.6937	Remote Similarity	NPD6651	Approved
0.6931	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD9269	Phase 2
0.6928	Remote Similarity	NPD1608	Approved
0.6923	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD2309	Approved
0.6905	Remote Similarity	NPD5403	Approved
0.6903	Remote Similarity	NPD3266	Approved
0.6903	Remote Similarity	NPD3267	Approved
0.6895	Remote Similarity	NPD6779	Approved
0.6895	Remote Similarity	NPD6781	Approved
0.6895	Remote Similarity	NPD6782	Approved
0.6895	Remote Similarity	NPD6780	Approved
0.6895	Remote Similarity	NPD6778	Approved
0.6895	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD6777	Approved
0.6895	Remote Similarity	NPD6776	Approved
0.689	Remote Similarity	NPD6674	Discontinued
0.6886	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD5401	Approved
0.6879	Remote Similarity	NPD6832	Phase 2
0.6879	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.686	Remote Similarity	NPD4585	Approved
0.6824	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4288	Approved
0.6818	Remote Similarity	NPD8127	Discontinued
0.6813	Remote Similarity	NPD1613	Approved
0.6813	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.681	Remote Similarity	NPD1551	Phase 2
0.6807	Remote Similarity	NPD6190	Approved
0.6807	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD3268	Approved
0.6788	Remote Similarity	NPD7698	Approved
0.6788	Remote Similarity	NPD7696	Phase 3
0.6788	Remote Similarity	NPD7435	Discontinued
0.6788	Remote Similarity	NPD7680	Approved
0.6788	Remote Similarity	NPD7697	Approved
0.6786	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6875	Approved
0.6784	Remote Similarity	NPD6876	Approved
0.677	Remote Similarity	NPD6355	Discontinued
0.6763	Remote Similarity	NPD8455	Phase 2
0.6758	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD7871	Phase 2
0.6753	Remote Similarity	NPD7870	Phase 2
0.6747	Remote Similarity	NPD4109	Clinical (unspecified phase)

Structure

CID220577 OpenBabel06191716012D 30 33 0 0 1 0 0 0 0 0999 V2000 5.6771 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 2.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -3.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1393 1.9009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1393 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 2.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -2.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5256 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 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 1 1 1 0 0 0 11 12 1 0 0 0 0 12 2 1 1 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23259949
ChEMBL	CHEMBL563561
ZINC

Physicochemical Properties

Molecular Weight:	414.17
ALogP:	-0.0243
MLogP:	3.22
XLogP:	2.562
# Rotatable Bonds:	10
Polar Surface Area:	72.45
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	30

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