NPASS Natural Product

Natural Product: NPC202198

Natural Product ID:	NPC202198
Common Name:	Microtoenin A
IUPAC Name:
Synonyms:
Molecular Formula:	C47H66N8O9
Standard InCHIKey:	MSXJTSHWDIEUFD-ZAMDTIOZSA-N
Standard InCHI:	InChI=1S/C47H66N8O9/c1-26(2)23-33-41(58)51-35(25-31-17-19-32(56)20-18-31)47(64)55-22-12-15-36(55)42(59)52-38(27(3)4)44(61)48-29(7)40(57)50-34(24-30-13-9-8-10-14-30)46(63)54-21-11-16-37(54)43(60)53-39(28(5)6)45(62)49-33/h8-10,13-14,17-20,26-29,33-39,56H,11-12,15-16,21-25H2,1-7H3,(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,59)(H,53,60)/t29-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Canonical SMILES:	Oc1ccc(cc1)C[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)C(C)C)O)C)O)Cc1ccccc1)C(C)C
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
NPO21245	Microtoena prainiana	Species	Lamiaceae	Eukaryota	stems			PMID[15217277]
NPO21245	Microtoena prainiana	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100	ug/ml	15217277

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 NPC202198 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	153
0.1-0.2	845
0.2-0.3	3168
0.3-0.4	9145
0.4-0.5	8130
0.5-0.6	8402
0.6-0.7	729
0.7-0.8	245
0.8-0.85	49
0.85-0.9	12
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9643	High Similarity	NPC16188
0.9524	High Similarity	NPC241794
0.931	High Similarity	NPC5194
0.931	High Similarity	NPC56685
0.931	High Similarity	NPC261934
0.9286	High Similarity	NPC476989
0.9272	High Similarity	NPC141957
0.9241	High Similarity	NPC233702
0.9178	High Similarity	NPC262166
0.9041	High Similarity	NPC473491
0.902	High Similarity	NPC302597
0.8974	High Similarity	NPC136797
0.8896	High Similarity	NPC328649
0.8873	High Similarity	NPC313694
0.8873	High Similarity	NPC242159
0.875	High Similarity	NPC244336
0.871	High Similarity	NPC61004
0.8671	High Similarity	NPC137627
0.8616	High Similarity	NPC26108
0.8553	High Similarity	NPC475532
0.8553	High Similarity	NPC244509
0.8526	High Similarity	NPC63931
0.85	High Similarity	NPC165285
0.8452	Intermediate Similarity	NPC469243
0.8442	Intermediate Similarity	NPC326349
0.8442	Intermediate Similarity	NPC323336
0.8431	Intermediate Similarity	NPC476268
0.8428	Intermediate Similarity	NPC198254
0.8428	Intermediate Similarity	NPC274198
0.8385	Intermediate Similarity	NPC471165
0.8375	Intermediate Similarity	NPC328494
0.8375	Intermediate Similarity	NPC89831
0.8365	Intermediate Similarity	NPC280022
0.8365	Intermediate Similarity	NPC129486
0.8333	Intermediate Similarity	NPC475544
0.8323	Intermediate Similarity	NPC306804
0.8322	Intermediate Similarity	NPC255447
0.8313	Intermediate Similarity	NPC475204
0.8313	Intermediate Similarity	NPC475123
0.8313	Intermediate Similarity	NPC276506
0.8291	Intermediate Similarity	NPC223207
0.8272	Intermediate Similarity	NPC17698
0.8272	Intermediate Similarity	NPC279871
0.8264	Intermediate Similarity	NPC257390
0.8252	Intermediate Similarity	NPC200589
0.8239	Intermediate Similarity	NPC304074
0.8239	Intermediate Similarity	NPC290755
0.8239	Intermediate Similarity	NPC471771
0.8221	Intermediate Similarity	NPC196243
0.8194	Intermediate Similarity	NPC473580
0.8187	Intermediate Similarity	NPC294516
0.8187	Intermediate Similarity	NPC107938
0.8176	Intermediate Similarity	NPC472923
0.816	Intermediate Similarity	NPC159767
0.816	Intermediate Similarity	NPC155506
0.8153	Intermediate Similarity	NPC287757
0.8153	Intermediate Similarity	NPC319320
0.8148	Intermediate Similarity	NPC230611
0.8125	Intermediate Similarity	NPC254700
0.8121	Intermediate Similarity	NPC119652
0.8121	Intermediate Similarity	NPC97526
0.8121	Intermediate Similarity	NPC194671
0.8121	Intermediate Similarity	NPC269750
0.8086	Intermediate Similarity	NPC40234
0.8049	Intermediate Similarity	NPC476227
0.8049	Intermediate Similarity	NPC473402
0.8026	Intermediate Similarity	NPC81026
0.8	Intermediate Similarity	NPC289776
0.8	Intermediate Similarity	NPC50016
0.8	Intermediate Similarity	NPC200964
0.8	Intermediate Similarity	NPC191863
0.8	Intermediate Similarity	NPC133470
0.7988	Intermediate Similarity	NPC273755
0.7975	Intermediate Similarity	NPC46009
0.7964	Intermediate Similarity	NPC153554
0.7961	Intermediate Similarity	NPC266741
0.7959	Intermediate Similarity	NPC244866
0.7959	Intermediate Similarity	NPC287401
0.7945	Intermediate Similarity	NPC130309
0.7939	Intermediate Similarity	NPC473354
0.7931	Intermediate Similarity	NPC473322
0.7931	Intermediate Similarity	NPC477632
0.7931	Intermediate Similarity	NPC477638
0.7929	Intermediate Similarity	NPC294951
0.7904	Intermediate Similarity	NPC45037
0.7895	Intermediate Similarity	NPC94862
0.7895	Intermediate Similarity	NPC476978
0.7891	Intermediate Similarity	NPC326966
0.7879	Intermediate Similarity	NPC248670
0.7857	Intermediate Similarity	NPC32064
0.7857	Intermediate Similarity	NPC470546
0.7831	Intermediate Similarity	NPC164608
0.7821	Intermediate Similarity	NPC324081
0.7786	Intermediate Similarity	NPC470545
0.7785	Intermediate Similarity	NPC39431
0.7765	Intermediate Similarity	NPC167763
0.7765	Intermediate Similarity	NPC470903
0.7765	Intermediate Similarity	NPC470112
0.7755	Intermediate Similarity	NPC325651
0.7727	Intermediate Similarity	NPC313867
0.7727	Intermediate Similarity	NPC316008
0.7725	Intermediate Similarity	NPC158277
0.7719	Intermediate Similarity	NPC471048
0.7719	Intermediate Similarity	NPC471049
0.7719	Intermediate Similarity	NPC471050
0.7714	Intermediate Similarity	NPC470544
0.7708	Intermediate Similarity	NPC6975
0.7706	Intermediate Similarity	NPC477637
0.7706	Intermediate Similarity	NPC476321
0.7701	Intermediate Similarity	NPC163961
0.7701	Intermediate Similarity	NPC477636
0.7701	Intermediate Similarity	NPC473305
0.7701	Intermediate Similarity	NPC240130
0.7701	Intermediate Similarity	NPC61332
0.7692	Intermediate Similarity	NPC9373
0.7687	Intermediate Similarity	NPC111428
0.7684	Intermediate Similarity	NPC477639
0.7684	Intermediate Similarity	NPC329295
0.7682	Intermediate Similarity	NPC109580
0.7677	Intermediate Similarity	NPC262077
0.7677	Intermediate Similarity	NPC314358
0.7674	Intermediate Similarity	NPC138083
0.7662	Intermediate Similarity	NPC315283
0.7662	Intermediate Similarity	NPC314388
0.7661	Intermediate Similarity	NPC471526
0.7647	Intermediate Similarity	NPC475409
0.7647	Intermediate Similarity	NPC39822
0.7647	Intermediate Similarity	NPC475564
0.7647	Intermediate Similarity	NPC170302
0.7643	Intermediate Similarity	NPC317254
0.7636	Intermediate Similarity	NPC209463
0.7635	Intermediate Similarity	NPC300315
0.7635	Intermediate Similarity	NPC478147
0.763	Intermediate Similarity	NPC276120
0.7625	Intermediate Similarity	NPC469903
0.7614	Intermediate Similarity	NPC477631
0.7613	Intermediate Similarity	NPC209509
0.7602	Intermediate Similarity	NPC473404
0.7588	Intermediate Similarity	NPC475421
0.7586	Intermediate Similarity	NPC46427
0.7572	Intermediate Similarity	NPC315542
0.7571	Intermediate Similarity	NPC302715
0.7569	Intermediate Similarity	NPC202521
0.7568	Intermediate Similarity	NPC296712
0.7552	Intermediate Similarity	NPC319950
0.7545	Intermediate Similarity	NPC196091
0.7543	Intermediate Similarity	NPC234069
0.753	Intermediate Similarity	NPC473502
0.7529	Intermediate Similarity	NPC473546
0.7517	Intermediate Similarity	NPC252878
0.75	Intermediate Similarity	NPC29531
0.75	Intermediate Similarity	NPC476990
0.75	Intermediate Similarity	NPC64140
0.75	Intermediate Similarity	NPC122590
0.75	Intermediate Similarity	NPC174122
0.7486	Intermediate Similarity	NPC329731
0.7486	Intermediate Similarity	NPC4910
0.7485	Intermediate Similarity	NPC186617
0.7484	Intermediate Similarity	NPC161069
0.7484	Intermediate Similarity	NPC251439
0.7467	Intermediate Similarity	NPC120251
0.7465	Intermediate Similarity	NPC14672
0.7465	Intermediate Similarity	NPC315276
0.7465	Intermediate Similarity	NPC285926
0.7453	Intermediate Similarity	NPC473002
0.7451	Intermediate Similarity	NPC6570
0.744	Intermediate Similarity	NPC473693
0.744	Intermediate Similarity	NPC471568
0.7439	Intermediate Similarity	NPC469902
0.7439	Intermediate Similarity	NPC473003
0.7434	Intermediate Similarity	NPC248283
0.7434	Intermediate Similarity	NPC141050
0.7434	Intermediate Similarity	NPC267237
0.7431	Intermediate Similarity	NPC283760
0.743	Intermediate Similarity	NPC184933
0.743	Intermediate Similarity	NPC59827
0.7419	Intermediate Similarity	NPC150712
0.7417	Intermediate Similarity	NPC45191
0.7413	Intermediate Similarity	NPC311737
0.7413	Intermediate Similarity	NPC38458
0.7412	Intermediate Similarity	NPC477462
0.7405	Intermediate Similarity	NPC311658
0.7397	Intermediate Similarity	NPC27581
0.7389	Intermediate Similarity	NPC5620
0.7386	Intermediate Similarity	NPC96275
0.7386	Intermediate Similarity	NPC473360
0.7374	Intermediate Similarity	NPC65714
0.7372	Intermediate Similarity	NPC91953
0.7371	Intermediate Similarity	NPC299806
0.7365	Intermediate Similarity	NPC171372
0.7365	Intermediate Similarity	NPC101719
0.736	Intermediate Similarity	NPC473378
0.736	Intermediate Similarity	NPC473407
0.7345	Intermediate Similarity	NPC102959
0.7343	Intermediate Similarity	NPC82963
0.7338	Intermediate Similarity	NPC471264
0.7338	Intermediate Similarity	NPC127741
0.7338	Intermediate Similarity	NPC471265
0.7338	Intermediate Similarity	NPC6913
0.7333	Intermediate Similarity	NPC469666

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC202198 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	411
0.2-0.3	720
0.3-0.4	1410
0.4-0.5	2898
0.5-0.6	2795
0.6-0.7	727
0.7-0.8	62
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8933	High Similarity	NPD7118	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD8303	Discontinued
0.8	Intermediate Similarity	NPD7450	Phase 2
0.7949	Intermediate Similarity	NPD7131	Phase 3
0.7885	Intermediate Similarity	NPD7303	Discontinued
0.7843	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD8019	Approved
0.7701	Intermediate Similarity	NPD7617	Discontinued
0.7619	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD7523	Phase 3
0.7593	Intermediate Similarity	NPD7495	Discontinued
0.7566	Intermediate Similarity	NPD8173	Phase 2
0.7566	Intermediate Similarity	NPD8172	Phase 2
0.7515	Intermediate Similarity	NPD2098	Approved
0.7483	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD4652	Approved
0.7438	Intermediate Similarity	NPD7613	Discontinued
0.7396	Intermediate Similarity	NPD5137	Approved
0.7394	Intermediate Similarity	NPD2097	Approved
0.7386	Intermediate Similarity	NPD8643	Discontinued
0.7386	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7484	Phase 3
0.7381	Intermediate Similarity	NPD7485	Phase 3
0.7355	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD6867	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD6866	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3136	Phase 2
0.7337	Intermediate Similarity	NPD7608	Discontinued
0.731	Intermediate Similarity	NPD5200	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7695	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7451	Discontinued
0.7261	Intermediate Similarity	NPD7978	Discontinued
0.725	Intermediate Similarity	NPD6884	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6346	Approved
0.7205	Intermediate Similarity	NPD6682	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1330	Phase 2
0.719	Intermediate Similarity	NPD1329	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7979	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD4125	Approved
0.7133	Intermediate Similarity	NPD3125	Approved
0.7124	Intermediate Similarity	NPD4497	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5304	Approved
0.7123	Intermediate Similarity	NPD5303	Approved
0.7119	Intermediate Similarity	NPD7281	Phase 3
0.7119	Intermediate Similarity	NPD7280	Phase 3
0.7114	Intermediate Similarity	NPD2584	Suspended
0.7097	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD8416	Discontinued
0.7095	Intermediate Similarity	NPD8103	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6897	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD5967	Approved
0.7081	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8323	Discontinued
0.7076	Intermediate Similarity	NPD2888	Approved
0.7076	Intermediate Similarity	NPD2890	Approved
0.7076	Intermediate Similarity	NPD2889	Approved
0.7076	Intermediate Similarity	NPD2017	Approved
0.7067	Intermediate Similarity	NPD4659	Approved
0.7066	Intermediate Similarity	NPD7011	Discontinued
0.7062	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD8290	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7086	Phase 2
0.7019	Intermediate Similarity	NPD7066	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5341	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5484	Approved
0.6989	Remote Similarity	NPD5485	Approved
0.6948	Remote Similarity	NPD5263	Approved
0.6937	Remote Similarity	NPD8076	Discontinued
0.6937	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD5481	Discontinued
0.6914	Remote Similarity	NPD3400	Discontinued
0.6904	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7811	Phase 3
0.6898	Remote Similarity	NPD7810	Phase 3
0.6897	Remote Similarity	NPD2229	Approved
0.6897	Remote Similarity	NPD2234	Approved
0.6897	Remote Similarity	NPD2228	Approved
0.6887	Remote Similarity	NPD3073	Approved
0.6887	Remote Similarity	NPD3071	Approved
0.6887	Remote Similarity	NPD2561	Approved
0.6887	Remote Similarity	NPD3072	Approved
0.6887	Remote Similarity	NPD2562	Approved
0.6887	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6505	Approved
0.6885	Remote Similarity	NPD6504	Approved
0.6871	Remote Similarity	NPD9568	Approved
0.6867	Remote Similarity	NPD3421	Phase 3
0.6863	Remote Similarity	NPD4103	Phase 2
0.6863	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6901	Phase 3
0.6848	Remote Similarity	NPD5556	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD4676	Approved
0.6836	Remote Similarity	NPD6020	Phase 2
0.6832	Remote Similarity	NPD7720	Phase 2
0.6826	Remote Similarity	NPD6670	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4762	Approved
0.6821	Remote Similarity	NPD4761	Approved
0.6815	Remote Similarity	NPD5745	Approved
0.681	Remote Similarity	NPD6676	Phase 2
0.6807	Remote Similarity	NPD6078	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6390	Discontinued
0.6802	Remote Similarity	NPD8031	Discontinued
0.68	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6073	Approved
0.679	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.679	Remote Similarity	NPD6681	Discovery
0.6779	Remote Similarity	NPD1759	Phase 1
0.6768	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD1670	Discontinued
0.6765	Remote Similarity	NPD7248	Discontinued
0.676	Remote Similarity	NPD6297	Approved
0.676	Remote Similarity	NPD5445	Approved
0.6757	Remote Similarity	NPD3123	Discovery
0.6753	Remote Similarity	NPD3055	Approved
0.6753	Remote Similarity	NPD3053	Approved
0.6752	Remote Similarity	NPD4619	Approved
0.6752	Remote Similarity	NPD4621	Approved
0.675	Remote Similarity	NPD3555	Approved
0.675	Remote Similarity	NPD3554	Approved
0.675	Remote Similarity	NPD3553	Approved
0.675	Remote Similarity	NPD3552	Approved
0.6737	Remote Similarity	NPD6254	Approved
0.6737	Remote Similarity	NPD6255	Approved
0.6737	Remote Similarity	NPD6256	Approved
0.6733	Remote Similarity	NPD4093	Discontinued
0.6732	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD8315	Phase 1
0.6725	Remote Similarity	NPD5772	Approved
0.6725	Remote Similarity	NPD5773	Approved
0.6711	Remote Similarity	NPD1758	Phase 1
0.6711	Remote Similarity	NPD4706	Clinical (unspecified phase)
0.671	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD5946	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD6851	Approved
0.6703	Remote Similarity	NPD6853	Approved
0.6703	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD256	Approved
0.6689	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD255	Approved
0.6688	Remote Similarity	NPD5310	Approved
0.6688	Remote Similarity	NPD5311	Approved
0.6688	Remote Similarity	NPD5746	Approved
0.6687	Remote Similarity	NPD2568	Approved
0.6687	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5725	Approved
0.6686	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD8025	Phase 2
0.6684	Remote Similarity	NPD6253	Approved
0.6667	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4175	Approved
0.6667	Remote Similarity	NPD5759	Approved
0.6667	Remote Similarity	NPD4177	Approved
0.6647	Remote Similarity	NPD2874	Phase 2
0.6646	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD8292	Phase 2
0.663	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5823	Approved
0.6626	Remote Similarity	NPD2022	Approved
0.6624	Remote Similarity	NPD4207	Discontinued
0.6623	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD4677	Discontinued
0.6623	Remote Similarity	NPD1755	Approved
0.6608	Remote Similarity	NPD7110	Phase 1
0.6608	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD1968	Approved
0.6606	Remote Similarity	NPD1967	Approved
0.6592	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD2436	Approved
0.6585	Remote Similarity	NPD2437	Approved
0.6584	Remote Similarity	NPD5314	Approved
0.6584	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD2048	Approved
0.6582	Remote Similarity	NPD21	Approved
0.6582	Remote Similarity	NPD2051	Approved
0.6582	Remote Similarity	NPD2047	Approved
0.6582	Remote Similarity	NPD2046	Approved
0.6582	Remote Similarity	NPD2045	Approved
0.6582	Remote Similarity	NPD2044	Approved
0.6582	Remote Similarity	NPD2043	Approved
0.6581	Remote Similarity	NPD6792	Phase 3
0.6575	Remote Similarity	NPD4253	Approved
0.6575	Remote Similarity	NPD4254	Approved
0.6573	Remote Similarity	NPD7965	Phase 2
0.6573	Remote Similarity	NPD7964	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD5323	Approved
0.6561	Remote Similarity	NPD9569	Approved
0.6561	Remote Similarity	NPD3626	Phase 3
0.6559	Remote Similarity	NPD6836	Approved
0.6559	Remote Similarity	NPD7861	Discontinued
0.6556	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.655	Remote Similarity	NPD6876	Approved
0.655	Remote Similarity	NPD6875	Approved

Structure

CID202198 OpenBabel06191715592D 64 68 0 0 1 0 0 0 0 0999 V2000 0.9074 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -5.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 5.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -5.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6122 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7462 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6122 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1217 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8801 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7462 2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6446 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0141 2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -4.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 -4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 3.7001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8801 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -3.7001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1481 1.9153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5132 -1.9153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1305 0.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5308 -0.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9153 3.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7460 -3.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7460 3.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -3.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 3.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -3.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -2.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 2.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -2.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -0.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 2.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0141 -2.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4967 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 2 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 20 32 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 29 7 1 1 0 0 0 29 40 1 0 0 0 0 29 48 1 0 0 0 0 32 56 1 0 0 0 0 33 23 1 1 0 0 0 33 41 1 0 0 0 0 33 49 1 0 0 0 0 34 24 1 1 0 0 0 34 46 1 0 0 0 0 34 50 1 0 0 0 0 35 25 1 1 0 0 0 35 47 1 0 0 0 0 35 51 1 0 0 0 0 36 15 1 1 0 0 0 36 42 1 0 0 0 0 36 55 1 0 0 0 0 37 16 1 1 0 0 0 37 43 1 0 0 0 0 37 54 1 0 0 0 0 38 27 1 1 0 0 0 38 44 1 0 0 0 0 38 52 1 0 0 0 0 39 28 1 1 0 0 0 39 45 1 0 0 0 0 39 53 1 0 0 0 0 40 50 2 3 0 0 0 40 57 1 0 0 0 0 41 51 2 3 0 0 0 41 58 1 0 0 0 0 42 52 2 3 0 0 0 42 59 1 0 0 0 0 43 53 2 3 0 0 0 43 60 1 0 0 0 0 44 48 2 3 0 0 0 44 61 1 0 0 0 0 45 49 2 3 0 0 0 45 62 1 0 0 0 0 46 54 1 0 0 0 0 46 63 2 0 0 0 0 47 55 1 0 0 0 0 47 64 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11400307
ChEMBL	CHEMBL452942
ZINC

Physicochemical Properties

Molecular Weight:	886.50
ALogP:	-2.4547
MLogP:	4.76
XLogP:	6.371
# Rotatable Bonds:	22
Polar Surface Area:	256.39
# H-Bond Aceptor:	16
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	64

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