NPASS Natural Product

Natural Product: NPC475349

Natural Product ID:	NPC475349
Common Name:	Isoedulirin A
IUPAC Name:
Synonyms:
Molecular Formula:	C36H40N2O9
Standard InCHIKey:	OGUVNAOFGVQDDN-CLHBKLHHSA-N
Standard InCHI:	InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34-,35+,36-/m0/s1
Canonical SMILES:	COc1ccc(cc1)[C@]12Oc3cc4OCOc4c(c3[C@@]([C@@H]2O)([C@H]([C@@H]1C(=O)N1CCCC1N=C(CC(C)C)O)c1ccccc1)O)OC
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
NPO3902	Aglaia edulis	Species	Meliaceae	Eukaryota				PMID[17190457]

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	5	ug/ml	25593095
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	5	ug/ml	25593095
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	5	ug/ml	25593095
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	5	ug/ml	25593095

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 NPC475349 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	253
0.1-0.2	1199
0.2-0.3	2952
0.3-0.4	7490
0.4-0.5	6340
0.5-0.6	6454
0.6-0.7	6031
0.7-0.8	152
0.8-0.85	7
0.85-0.9	2
0.9-0.95	4
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475565
1.0	High Similarity	NPC475292
0.9899	High Similarity	NPC475442
0.985	High Similarity	NPC475624
0.9554	High Similarity	NPC470846
0.915	High Similarity	NPC293347
0.9146	High Similarity	NPC79130
0.9091	High Similarity	NPC235698
0.905	High Similarity	NPC258128
0.895	High Similarity	NPC169605
0.8737	High Similarity	NPC308709
0.8433	Intermediate Similarity	NPC470847
0.8303	Intermediate Similarity	NPC5674
0.8283	Intermediate Similarity	NPC206061
0.815	Intermediate Similarity	NPC236089
0.81	Intermediate Similarity	NPC29587
0.805	Intermediate Similarity	NPC23593
0.8	Intermediate Similarity	NPC107739
0.796	Intermediate Similarity	NPC263955
0.786	Intermediate Similarity	NPC14390
0.7811	Intermediate Similarity	NPC271755
0.7811	Intermediate Similarity	NPC254071
0.7811	Intermediate Similarity	NPC222665
0.7811	Intermediate Similarity	NPC149502
0.781	Intermediate Similarity	NPC123859
0.7751	Intermediate Similarity	NPC470646
0.7714	Intermediate Similarity	NPC144314
0.7696	Intermediate Similarity	NPC197125
0.7689	Intermediate Similarity	NPC242728
0.7678	Intermediate Similarity	NPC50548
0.7667	Intermediate Similarity	NPC149962
0.7619	Intermediate Similarity	NPC471563
0.7612	Intermediate Similarity	NPC475621
0.7588	Intermediate Similarity	NPC470936
0.7476	Intermediate Similarity	NPC470642
0.7475	Intermediate Similarity	NPC189730
0.745	Intermediate Similarity	NPC310399
0.745	Intermediate Similarity	NPC73422
0.7431	Intermediate Similarity	NPC80472
0.7424	Intermediate Similarity	NPC164152
0.7413	Intermediate Similarity	NPC90336
0.74	Intermediate Similarity	NPC209473
0.74	Intermediate Similarity	NPC329743
0.7361	Intermediate Similarity	NPC475654
0.7346	Intermediate Similarity	NPC29531
0.7323	Intermediate Similarity	NPC87363
0.7321	Intermediate Similarity	NPC229234
0.7302	Intermediate Similarity	NPC281629
0.7281	Intermediate Similarity	NPC476661
0.7269	Intermediate Similarity	NPC83019
0.7248	Intermediate Similarity	NPC476662
0.7238	Intermediate Similarity	NPC241196
0.7222	Intermediate Similarity	NPC204580
0.722	Intermediate Similarity	NPC222531
0.7217	Intermediate Similarity	NPC473883
0.7206	Intermediate Similarity	NPC476244
0.7204	Intermediate Similarity	NPC276120
0.7202	Intermediate Similarity	NPC471031
0.7202	Intermediate Similarity	NPC469689
0.7196	Intermediate Similarity	NPC473716
0.7196	Intermediate Similarity	NPC319549
0.7196	Intermediate Similarity	NPC475597
0.7178	Intermediate Similarity	NPC220462
0.7177	Intermediate Similarity	NPC105137
0.717	Intermediate Similarity	NPC6709
0.717	Intermediate Similarity	NPC18306
0.7149	Intermediate Similarity	NPC82056
0.7129	Intermediate Similarity	NPC223375
0.7129	Intermediate Similarity	NPC475825
0.7129	Intermediate Similarity	NPC261254
0.7117	Intermediate Similarity	NPC475768
0.7115	Intermediate Similarity	NPC472381
0.7115	Intermediate Similarity	NPC472383
0.7109	Intermediate Similarity	NPC156635
0.7109	Intermediate Similarity	NPC257714
0.7108	Intermediate Similarity	NPC476337
0.7101	Intermediate Similarity	NPC476277
0.7101	Intermediate Similarity	NPC113093
0.71	Intermediate Similarity	NPC51543
0.71	Intermediate Similarity	NPC56184
0.7089	Intermediate Similarity	NPC34780
0.7085	Intermediate Similarity	NPC474560
0.7083	Intermediate Similarity	NPC24260
0.7081	Intermediate Similarity	NPC22195
0.7081	Intermediate Similarity	NPC293004
0.7081	Intermediate Similarity	NPC183357
0.7081	Intermediate Similarity	NPC265214
0.7081	Intermediate Similarity	NPC44558
0.7081	Intermediate Similarity	NPC105511
0.7081	Intermediate Similarity	NPC21190
0.7081	Intermediate Similarity	NPC212748
0.7079	Intermediate Similarity	NPC186316
0.7075	Intermediate Similarity	NPC472387
0.7073	Intermediate Similarity	NPC115624
0.7073	Intermediate Similarity	NPC288149
0.7073	Intermediate Similarity	NPC152424
0.7073	Intermediate Similarity	NPC100465
0.7067	Intermediate Similarity	NPC135345
0.7067	Intermediate Similarity	NPC93099
0.7062	Intermediate Similarity	NPC472607
0.7062	Intermediate Similarity	NPC475244
0.7062	Intermediate Similarity	NPC102028
0.7061	Intermediate Similarity	NPC38964
0.7059	Intermediate Similarity	NPC286135
0.7056	Intermediate Similarity	NPC35924
0.7056	Intermediate Similarity	NPC199172
0.7056	Intermediate Similarity	NPC230098
0.7048	Intermediate Similarity	NPC205076
0.7048	Intermediate Similarity	NPC315253
0.7048	Intermediate Similarity	NPC235575
0.7048	Intermediate Similarity	NPC472386
0.7048	Intermediate Similarity	NPC307518
0.7048	Intermediate Similarity	NPC475155
0.7048	Intermediate Similarity	NPC48773
0.7048	Intermediate Similarity	NPC470685
0.7048	Intermediate Similarity	NPC267254
0.7044	Intermediate Similarity	NPC478055
0.704	Intermediate Similarity	NPC476500
0.7039	Intermediate Similarity	NPC90984
0.7039	Intermediate Similarity	NPC469575
0.7033	Intermediate Similarity	NPC93337
0.7033	Intermediate Similarity	NPC58053
0.7033	Intermediate Similarity	NPC170675
0.7033	Intermediate Similarity	NPC210042
0.7033	Intermediate Similarity	NPC475942
0.7033	Intermediate Similarity	NPC201292
0.7033	Intermediate Similarity	NPC105025
0.7033	Intermediate Similarity	NPC471457
0.7033	Intermediate Similarity	NPC469931
0.7033	Intermediate Similarity	NPC45638
0.7033	Intermediate Similarity	NPC67424
0.7033	Intermediate Similarity	NPC112755
0.7033	Intermediate Similarity	NPC226294
0.7033	Intermediate Similarity	NPC95855
0.7033	Intermediate Similarity	NPC186807
0.703	Intermediate Similarity	NPC136757
0.7028	Intermediate Similarity	NPC67629
0.7028	Intermediate Similarity	NPC473562
0.7028	Intermediate Similarity	NPC79736
0.7024	Intermediate Similarity	NPC96593
0.7024	Intermediate Similarity	NPC119910
0.7022	Intermediate Similarity	NPC476496
0.7019	Intermediate Similarity	NPC306475
0.7018	Intermediate Similarity	NPC33256
0.7014	Intermediate Similarity	NPC329816
0.7014	Intermediate Similarity	NPC172033
0.7014	Intermediate Similarity	NPC239549
0.7014	Intermediate Similarity	NPC175230
0.7014	Intermediate Similarity	NPC204693
0.7014	Intermediate Similarity	NPC51774
0.7014	Intermediate Similarity	NPC88560
0.7014	Intermediate Similarity	NPC316539
0.7014	Intermediate Similarity	NPC236191
0.701	Intermediate Similarity	NPC19947
0.701	Intermediate Similarity	NPC207584
0.7009	Intermediate Similarity	NPC469371
0.7005	Intermediate Similarity	NPC116759
0.7005	Intermediate Similarity	NPC470178
0.7005	Intermediate Similarity	NPC473618
0.7005	Intermediate Similarity	NPC14294
0.7	Intermediate Similarity	NPC471416
0.7	Intermediate Similarity	NPC474434
0.7	Intermediate Similarity	NPC52353
0.7	Intermediate Similarity	NPC179240
0.7	Intermediate Similarity	NPC477883
0.7	Intermediate Similarity	NPC238140
0.7	Intermediate Similarity	NPC34287
0.7	Intermediate Similarity	NPC91043
0.7	Intermediate Similarity	NPC194483
0.7	Intermediate Similarity	NPC224462
0.6995	Remote Similarity	NPC476621
0.6995	Remote Similarity	NPC476619
0.6995	Remote Similarity	NPC67302
0.6995	Remote Similarity	NPC476618
0.6995	Remote Similarity	NPC476623
0.6995	Remote Similarity	NPC475261
0.6995	Remote Similarity	NPC267549
0.6995	Remote Similarity	NPC476620
0.6995	Remote Similarity	NPC138083
0.6995	Remote Similarity	NPC476622
0.699	Remote Similarity	NPC155754
0.699	Remote Similarity	NPC124747
0.6986	Remote Similarity	NPC185498
0.6986	Remote Similarity	NPC208818
0.6986	Remote Similarity	NPC45618
0.6986	Remote Similarity	NPC42892
0.6986	Remote Similarity	NPC58716
0.6986	Remote Similarity	NPC146792
0.6982	Remote Similarity	NPC2173
0.6982	Remote Similarity	NPC202771
0.6982	Remote Similarity	NPC328700
0.6982	Remote Similarity	NPC119818
0.6981	Remote Similarity	NPC84482
0.6981	Remote Similarity	NPC142996
0.6981	Remote Similarity	NPC169645
0.698	Remote Similarity	NPC473236
0.6978	Remote Similarity	NPC94687
0.6978	Remote Similarity	NPC106840
0.6978	Remote Similarity	NPC476495
0.6977	Remote Similarity	NPC150977

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475349 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	182
0.1-0.2	614
0.2-0.3	1071
0.3-0.4	2726
0.4-0.5	2610
0.5-0.6	1513
0.6-0.7	432
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7404	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7327	Intermediate Similarity	NPD7199	Phase 2
0.7198	Intermediate Similarity	NPD8059	Phase 3
0.7198	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD7296	Approved
0.7171	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD7827	Phase 1
0.7062	Intermediate Similarity	NPD7549	Discontinued
0.7035	Intermediate Similarity	NPD7801	Approved
0.701	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD7584	Approved
0.6986	Remote Similarity	NPD7228	Approved
0.6982	Remote Similarity	NPD5006	Approved
0.6982	Remote Similarity	NPD5005	Approved
0.6961	Remote Similarity	NPD4967	Phase 2
0.6961	Remote Similarity	NPD4965	Approved
0.6961	Remote Similarity	NPD4966	Approved
0.6941	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD7685	Pre-registration
0.6919	Remote Similarity	NPD7074	Phase 3
0.6905	Remote Similarity	NPD3818	Discontinued
0.6903	Remote Similarity	NPD7701	Phase 2
0.6898	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6234	Discontinued
0.6886	Remote Similarity	NPD7783	Phase 2
0.6886	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7497	Discontinued
0.6872	Remote Similarity	NPD7054	Approved
0.6869	Remote Similarity	NPD7281	Phase 3
0.6869	Remote Similarity	NPD7280	Phase 3
0.6861	Remote Similarity	NPD2493	Approved
0.6861	Remote Similarity	NPD2494	Approved
0.6844	Remote Similarity	NPD4583	Approved
0.6844	Remote Similarity	NPD4582	Approved
0.6842	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.684	Remote Similarity	NPD7472	Approved
0.6833	Remote Similarity	NPD2975	Approved
0.6833	Remote Similarity	NPD2974	Approved
0.6833	Remote Similarity	NPD2973	Approved
0.6822	Remote Similarity	NPD7808	Phase 3
0.6822	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4580	Approved
0.6814	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD37	Approved
0.6802	Remote Similarity	NPD4420	Approved
0.68	Remote Similarity	NPD4004	Approved
0.68	Remote Similarity	NPD4002	Approved
0.6798	Remote Similarity	NPD8151	Discontinued
0.6797	Remote Similarity	NPD7930	Approved
0.6793	Remote Similarity	NPD7223	Discontinued
0.6793	Remote Similarity	NPD7224	Discontinued
0.6786	Remote Similarity	NPD3452	Approved
0.6786	Remote Similarity	NPD3450	Approved
0.6784	Remote Similarity	NPD7583	Approved
0.678	Remote Similarity	NPD5772	Approved
0.678	Remote Similarity	NPD5773	Approved
0.6776	Remote Similarity	NPD7240	Approved
0.6769	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7874	Approved
0.6767	Remote Similarity	NPD7047	Phase 3
0.6765	Remote Similarity	NPD8469	Approved
0.6759	Remote Similarity	NPD8054	Approved
0.6759	Remote Similarity	NPD8053	Approved
0.6758	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6756	Remote Similarity	NPD6823	Phase 2
0.6754	Remote Similarity	NPD7585	Approved
0.6743	Remote Similarity	NPD7906	Approved
0.674	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD6997	Phase 2
0.673	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.673	Remote Similarity	NPD6166	Phase 2
0.673	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.67	Remote Similarity	NPD4210	Discontinued
0.6699	Remote Similarity	NPD5494	Approved
0.6698	Remote Similarity	NPD7251	Discontinued
0.6696	Remote Similarity	NPD7811	Phase 3
0.6696	Remote Similarity	NPD7810	Phase 3
0.6682	Remote Similarity	NPD2490	Approved
0.6682	Remote Similarity	NPD2488	Approved
0.6682	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.668	Remote Similarity	NPD4846	Phase 2
0.668	Remote Similarity	NPD8152	Approved
0.668	Remote Similarity	NPD8153	Approved
0.6651	Remote Similarity	NPD6797	Phase 2
0.6641	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD5844	Phase 1
0.6636	Remote Similarity	NPD8156	Discontinued
0.6636	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD3787	Discontinued
0.6635	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD7907	Approved
0.6624	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD7871	Phase 2
0.6623	Remote Similarity	NPD7870	Phase 2
0.6621	Remote Similarity	NPD4663	Approved
0.6603	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6779	Approved
0.6593	Remote Similarity	NPD6782	Approved
0.6593	Remote Similarity	NPD6780	Approved
0.6593	Remote Similarity	NPD6781	Approved
0.6593	Remote Similarity	NPD6776	Approved
0.6593	Remote Similarity	NPD6778	Approved
0.6593	Remote Similarity	NPD6777	Approved
0.6592	Remote Similarity	NPD4360	Phase 2
0.6592	Remote Similarity	NPD4363	Phase 3
0.6592	Remote Similarity	NPD3473	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD6842	Approved
0.6591	Remote Similarity	NPD6841	Approved
0.6591	Remote Similarity	NPD6843	Phase 3
0.659	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD8252	Approved
0.6589	Remote Similarity	NPD8099	Discontinued
0.6589	Remote Similarity	NPD8251	Approved
0.6579	Remote Similarity	NPD7697	Approved
0.6579	Remote Similarity	NPD7698	Approved
0.6579	Remote Similarity	NPD7696	Phase 3
0.6579	Remote Similarity	NPD7680	Approved
0.657	Remote Similarity	NPD3384	Approved
0.657	Remote Similarity	NPD3382	Approved
0.657	Remote Similarity	NPD3383	Approved
0.657	Remote Similarity	NPD1934	Approved
0.6569	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.656	Remote Similarity	NPD2971	Approved
0.656	Remote Similarity	NPD2968	Approved
0.6558	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD7315	Approved
0.6557	Remote Similarity	NPD7608	Discontinued
0.6557	Remote Similarity	NPD3051	Approved
0.655	Remote Similarity	NPD8319	Approved
0.655	Remote Similarity	NPD8320	Phase 1
0.6545	Remote Similarity	NPD7048	Phase 3
0.654	Remote Similarity	NPD4665	Approved
0.654	Remote Similarity	NPD4111	Phase 1
0.6538	Remote Similarity	NPD2801	Approved
0.6526	Remote Similarity	NPD2969	Approved
0.6526	Remote Similarity	NPD2970	Approved
0.6522	Remote Similarity	NPD7110	Phase 1
0.6522	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD7466	Approved
0.6515	Remote Similarity	NPD8491	Approved
0.6512	Remote Similarity	NPD3751	Discontinued
0.6507	Remote Similarity	NPD7435	Discontinued
0.649	Remote Similarity	NPD6625	Approved
0.649	Remote Similarity	NPD6844	Discontinued
0.6489	Remote Similarity	NPD5582	Discontinued
0.6489	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD4361	Phase 2
0.6485	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD4578	Approved
0.6484	Remote Similarity	NPD7310	Approved
0.6484	Remote Similarity	NPD7312	Approved
0.6484	Remote Similarity	NPD4577	Approved
0.6484	Remote Similarity	NPD7311	Approved
0.6484	Remote Similarity	NPD7313	Approved
0.6479	Remote Similarity	NPD6071	Discontinued
0.6473	Remote Similarity	NPD4675	Approved
0.6473	Remote Similarity	NPD4678	Approved
0.6468	Remote Similarity	NPD6559	Discontinued
0.6459	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7309	Approved
0.6453	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.645	Remote Similarity	NPD7999	Approved
0.6445	Remote Similarity	NPD7833	Phase 2
0.6445	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD7831	Phase 2
0.6435	Remote Similarity	NPD7177	Discontinued
0.6432	Remote Similarity	NPD7700	Phase 2
0.6432	Remote Similarity	NPD7699	Phase 2
0.6429	Remote Similarity	NPD5353	Approved
0.6429	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD6723	Discontinued
0.6422	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7007	Discovery
0.6419	Remote Similarity	NPD2489	Approved
0.6419	Remote Similarity	NPD27	Approved
0.6417	Remote Similarity	NPD8366	Approved
0.6413	Remote Similarity	NPD7861	Discontinued
0.6413	Remote Similarity	NPD6836	Approved
0.6408	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD4040	Phase 1
0.6406	Remote Similarity	NPD5312	Approved
0.6406	Remote Similarity	NPD5313	Approved
0.6404	Remote Similarity	NPD2219	Phase 1
0.6404	Remote Similarity	NPD7565	Approved
0.6402	Remote Similarity	NPD8318	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD3882	Suspended
0.6394	Remote Similarity	NPD6876	Approved
0.6394	Remote Similarity	NPD6875	Approved
0.6393	Remote Similarity	NPD7039	Approved
0.6393	Remote Similarity	NPD7038	Approved
0.6391	Remote Similarity	NPD6863	Phase 2
0.639	Remote Similarity	NPD7447	Phase 1
0.639	Remote Similarity	NPD7019	Approved

Structure

NPC475349 OpenBabel07101718182D 47 53 0 0 1 0 0 0 0 0999 V2000 -0.7226 -5.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -5.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 2.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -4.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -5.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -2.4799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7612 -3.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 0.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5307 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 0.0245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7065 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.5253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6618 0.1511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4968 -2.7034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -1.6076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -3.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 1.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -1.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.3119 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 20 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 28 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 31 2 0 0 0 0 25 45 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 37 2 3 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 6 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 1 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 32 44 1 0 0 0 0 33 38 1 0 0 0 0 33 40 2 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 6 0 0 0 36 22 1 6 0 0 0 36 47 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099515
ChEMBL	CHEMBL503914
ZINC

Physicochemical Properties

Molecular Weight:	644.27
ALogP:	-3.4728
MLogP:	4.21
XLogP:	6.055
# Rotatable Bonds:	16
Polar Surface Area:	139.51
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	47

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