NPASS Natural Product

Natural Product: NPC221185

Natural Product ID:	NPC221185
Common Name:	4-O-Methylarmillaridin
IUPAC Name:	[(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Synonyms:	4-O-Methylarmillaridin
Molecular Formula:	C25H31ClO6
Standard InCHIKey:	OFHJKWNSOIQOPB-JJYCJAGASA-N
Standard InCHI:	InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16+,19-,24-,25+/m1/s1
Canonical SMILES:	O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(OC)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)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
NPO32955	armillaria	Genus	Physalacriaceae	Eukaryota				PMID[21376582]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	18800	nM	PubChem BioAssay data set
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	4100	nM	18271551
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6700	nM	18271551
NPT111	Cell Line	K562	Homo sapiens	IC50	=	20600	nM	18271551

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 NPC221185 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	365
0.1-0.2	1402
0.2-0.3	2682
0.3-0.4	5871
0.4-0.5	7736
0.5-0.6	4168
0.6-0.7	6879
0.7-0.8	1745
0.8-0.85	30
0.85-0.9	4
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9943	High Similarity	NPC247104
0.9667	High Similarity	NPC108744
0.9659	High Similarity	NPC470100
0.9543	High Similarity	NPC99937
0.9444	High Similarity	NPC48822
0.9438	High Similarity	NPC470099
0.927	High Similarity	NPC470103
0.8857	High Similarity	NPC165460
0.8667	High Similarity	NPC477568
0.8596	High Similarity	NPC472032
0.8595	High Similarity	NPC474499
0.8483	Intermediate Similarity	NPC211592
0.8407	Intermediate Similarity	NPC470422
0.8368	Intermediate Similarity	NPC214901
0.8352	Intermediate Similarity	NPC474857
0.8324	Intermediate Similarity	NPC470081
0.8316	Intermediate Similarity	NPC220369
0.8315	Intermediate Similarity	NPC298401
0.8315	Intermediate Similarity	NPC472405
0.829	Intermediate Similarity	NPC154720
0.8286	Intermediate Similarity	NPC470102
0.8278	Intermediate Similarity	NPC173352
0.8278	Intermediate Similarity	NPC58653
0.8268	Intermediate Similarity	NPC474096
0.8268	Intermediate Similarity	NPC473696
0.8261	Intermediate Similarity	NPC264922
0.8249	Intermediate Similarity	NPC472404
0.8232	Intermediate Similarity	NPC28669
0.8197	Intermediate Similarity	NPC277865
0.8132	Intermediate Similarity	NPC474061
0.8128	Intermediate Similarity	NPC471801
0.8118	Intermediate Similarity	NPC45072
0.8098	Intermediate Similarity	NPC470562
0.8098	Intermediate Similarity	NPC107283
0.8093	Intermediate Similarity	NPC198163
0.8066	Intermediate Similarity	NPC245122
0.8063	Intermediate Similarity	NPC313386
0.8063	Intermediate Similarity	NPC316091
0.8054	Intermediate Similarity	NPC470560
0.8	Intermediate Similarity	NPC470565
0.8	Intermediate Similarity	NPC313541
0.7989	Intermediate Similarity	NPC472050
0.7989	Intermediate Similarity	NPC280497
0.7969	Intermediate Similarity	NPC471812
0.7969	Intermediate Similarity	NPC471804
0.7969	Intermediate Similarity	NPC471803
0.7958	Intermediate Similarity	NPC191606
0.7957	Intermediate Similarity	NPC188618
0.7927	Intermediate Similarity	NPC39409
0.7908	Intermediate Similarity	NPC193676
0.7901	Intermediate Similarity	NPC470339
0.7895	Intermediate Similarity	NPC151292
0.7887	Intermediate Similarity	NPC471807
0.7887	Intermediate Similarity	NPC471806
0.7887	Intermediate Similarity	NPC471810
0.7884	Intermediate Similarity	NPC471802
0.7884	Intermediate Similarity	NPC28160
0.788	Intermediate Similarity	NPC234053
0.7857	Intermediate Similarity	NPC472055
0.7853	Intermediate Similarity	NPC477566
0.7853	Intermediate Similarity	NPC477567
0.7842	Intermediate Similarity	NPC306240
0.7841	Intermediate Similarity	NPC477569
0.7838	Intermediate Similarity	NPC125465
0.7835	Intermediate Similarity	NPC471813
0.7835	Intermediate Similarity	NPC471805
0.7835	Intermediate Similarity	NPC121100
0.7826	Intermediate Similarity	NPC470563
0.7826	Intermediate Similarity	NPC100849
0.7821	Intermediate Similarity	NPC470340
0.7814	Intermediate Similarity	NPC117985
0.7809	Intermediate Similarity	NPC179178
0.7784	Intermediate Similarity	NPC68850
0.7784	Intermediate Similarity	NPC136411
0.7772	Intermediate Similarity	NPC470561
0.7766	Intermediate Similarity	NPC472620
0.7765	Intermediate Similarity	NPC70016
0.7765	Intermediate Similarity	NPC240768
0.7765	Intermediate Similarity	NPC215921
0.7765	Intermediate Similarity	NPC200773
0.7753	Intermediate Similarity	NPC270160
0.7753	Intermediate Similarity	NPC237440
0.7747	Intermediate Similarity	NPC246466
0.7747	Intermediate Similarity	NPC478225
0.7737	Intermediate Similarity	NPC108278
0.7714	Intermediate Similarity	NPC51106
0.7714	Intermediate Similarity	NPC472006
0.7701	Intermediate Similarity	NPC67650
0.7701	Intermediate Similarity	NPC1704
0.7692	Intermediate Similarity	NPC4547
0.7692	Intermediate Similarity	NPC150227
0.7684	Intermediate Similarity	NPC260946
0.7684	Intermediate Similarity	NPC294149
0.7684	Intermediate Similarity	NPC107625
0.768	Intermediate Similarity	NPC155686
0.768	Intermediate Similarity	NPC478231
0.768	Intermediate Similarity	NPC472799
0.7676	Intermediate Similarity	NPC473022
0.7667	Intermediate Similarity	NPC46882
0.7667	Intermediate Similarity	NPC132990
0.7663	Intermediate Similarity	NPC313368
0.766	Intermediate Similarity	NPC472619
0.765	Intermediate Similarity	NPC77679
0.765	Intermediate Similarity	NPC190020
0.765	Intermediate Similarity	NPC84935
0.764	Intermediate Similarity	NPC8817
0.764	Intermediate Similarity	NPC137296
0.7637	Intermediate Similarity	NPC472890
0.7637	Intermediate Similarity	NPC478221
0.7637	Intermediate Similarity	NPC79998
0.7637	Intermediate Similarity	NPC16082
0.7637	Intermediate Similarity	NPC199926
0.7637	Intermediate Similarity	NPC82592
0.7634	Intermediate Similarity	NPC476822
0.7634	Intermediate Similarity	NPC249181
0.7627	Intermediate Similarity	NPC75694
0.7624	Intermediate Similarity	NPC271681
0.7624	Intermediate Similarity	NPC115249
0.7624	Intermediate Similarity	NPC470337
0.7624	Intermediate Similarity	NPC268992
0.7624	Intermediate Similarity	NPC180944
0.7624	Intermediate Similarity	NPC113608
0.7624	Intermediate Similarity	NPC167903
0.7624	Intermediate Similarity	NPC184284
0.7624	Intermediate Similarity	NPC76041
0.7624	Intermediate Similarity	NPC51824
0.7624	Intermediate Similarity	NPC470338
0.7622	Intermediate Similarity	NPC96031
0.7619	Intermediate Similarity	NPC315306
0.7619	Intermediate Similarity	NPC313717
0.7614	Intermediate Similarity	NPC469542
0.7611	Intermediate Similarity	NPC469619
0.7611	Intermediate Similarity	NPC150928
0.7611	Intermediate Similarity	NPC119929
0.7611	Intermediate Similarity	NPC469670
0.76	Intermediate Similarity	NPC90411
0.7598	Intermediate Similarity	NPC2569
0.7598	Intermediate Similarity	NPC172329
0.7594	Intermediate Similarity	NPC314653
0.7594	Intermediate Similarity	NPC191930
0.7594	Intermediate Similarity	NPC316262
0.759	Intermediate Similarity	NPC471811
0.759	Intermediate Similarity	NPC471809
0.7584	Intermediate Similarity	NPC472033
0.7584	Intermediate Similarity	NPC470357
0.7582	Intermediate Similarity	NPC192189
0.7582	Intermediate Similarity	NPC281477
0.7582	Intermediate Similarity	NPC137301
0.7582	Intermediate Similarity	NPC303950
0.7571	Intermediate Similarity	NPC210425
0.7571	Intermediate Similarity	NPC86373
0.7571	Intermediate Similarity	NPC277426
0.7571	Intermediate Similarity	NPC280404
0.7569	Intermediate Similarity	NPC221249
0.7568	Intermediate Similarity	NPC143050
0.7568	Intermediate Similarity	NPC470810
0.7557	Intermediate Similarity	NPC474385
0.7557	Intermediate Similarity	NPC469579
0.7556	Intermediate Similarity	NPC77325
0.7556	Intermediate Similarity	NPC4423
0.7554	Intermediate Similarity	NPC472889
0.7554	Intermediate Similarity	NPC473395
0.7554	Intermediate Similarity	NPC272196
0.7553	Intermediate Similarity	NPC472621
0.7553	Intermediate Similarity	NPC20237
0.7552	Intermediate Similarity	NPC478050
0.7542	Intermediate Similarity	NPC166583
0.7542	Intermediate Similarity	NPC472036
0.7542	Intermediate Similarity	NPC53362
0.7541	Intermediate Similarity	NPC69043
0.7541	Intermediate Similarity	NPC149618
0.7541	Intermediate Similarity	NPC89625
0.7541	Intermediate Similarity	NPC208173
0.7541	Intermediate Similarity	NPC478230
0.7541	Intermediate Similarity	NPC170189
0.7541	Intermediate Similarity	NPC99381
0.7541	Intermediate Similarity	NPC68727
0.7538	Intermediate Similarity	NPC471814
0.7538	Intermediate Similarity	NPC471808
0.7538	Intermediate Similarity	NPC195675
0.7528	Intermediate Similarity	NPC472034
0.7527	Intermediate Similarity	NPC273483
0.7514	Intermediate Similarity	NPC239118
0.7514	Intermediate Similarity	NPC218818
0.7514	Intermediate Similarity	NPC470559
0.7514	Intermediate Similarity	NPC4950
0.7514	Intermediate Similarity	NPC472891
0.7514	Intermediate Similarity	NPC158866
0.7514	Intermediate Similarity	NPC225854
0.7514	Intermediate Similarity	NPC159721
0.7514	Intermediate Similarity	NPC96501
0.7514	Intermediate Similarity	NPC180351
0.7513	Intermediate Similarity	NPC283041
0.7513	Intermediate Similarity	NPC472606
0.7513	Intermediate Similarity	NPC472622
0.7513	Intermediate Similarity	NPC473094
0.75	Intermediate Similarity	NPC470359
0.75	Intermediate Similarity	NPC313922
0.75	Intermediate Similarity	NPC73411
0.75	Intermediate Similarity	NPC37139

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221185 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	357
0.1-0.2	1011
0.2-0.3	2034
0.3-0.4	2696
0.4-0.5	1972
0.5-0.6	771
0.6-0.7	294
0.7-0.8	26
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
0.788	Intermediate Similarity	NPD2403	Approved
0.7627	Intermediate Similarity	NPD2533	Approved
0.7627	Intermediate Similarity	NPD2534	Approved
0.7627	Intermediate Similarity	NPD2532	Approved
0.7486	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD6232	Discontinued
0.7296	Intermediate Similarity	NPD6785	Approved
0.7296	Intermediate Similarity	NPD6784	Approved
0.7277	Intermediate Similarity	NPD7473	Discontinued
0.7204	Intermediate Similarity	NPD7819	Suspended
0.7166	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6599	Discontinued
0.712	Intermediate Similarity	NPD5710	Approved
0.712	Intermediate Similarity	NPD5711	Approved
0.7111	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD7075	Discontinued
0.7085	Intermediate Similarity	NPD8434	Phase 2
0.7056	Intermediate Similarity	NPD2800	Approved
0.7049	Intermediate Similarity	NPD1578	Phase 2
0.7043	Intermediate Similarity	NPD4380	Phase 2
0.7037	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD5844	Phase 1
0.7021	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD6559	Discontinued
0.6979	Remote Similarity	NPD6959	Discontinued
0.6968	Remote Similarity	NPD1934	Approved
0.6947	Remote Similarity	NPD3882	Suspended
0.6931	Remote Similarity	NPD5760	Phase 2
0.6931	Remote Similarity	NPD5761	Phase 2
0.6927	Remote Similarity	NPD5494	Approved
0.6923	Remote Similarity	NPD4628	Phase 3
0.6911	Remote Similarity	NPD3749	Approved
0.6902	Remote Similarity	NPD6799	Approved
0.6889	Remote Similarity	NPD2935	Discontinued
0.6889	Remote Similarity	NPD1551	Phase 2
0.6888	Remote Similarity	NPD3818	Discontinued
0.6882	Remote Similarity	NPD920	Approved
0.6878	Remote Similarity	NPD37	Approved
0.6878	Remote Similarity	NPD4363	Phase 3
0.6878	Remote Similarity	NPD4360	Phase 2
0.6878	Remote Similarity	NPD6801	Discontinued
0.6875	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6234	Discontinued
0.6865	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD4967	Phase 2
0.6859	Remote Similarity	NPD4965	Approved
0.6859	Remote Similarity	NPD4966	Approved
0.6842	Remote Similarity	NPD2801	Approved
0.6833	Remote Similarity	NPD1510	Phase 2
0.6831	Remote Similarity	NPD3750	Approved
0.6825	Remote Similarity	NPD7411	Suspended
0.6823	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD6651	Approved
0.6816	Remote Similarity	NPD1607	Approved
0.6813	Remote Similarity	NPD1549	Phase 2
0.6806	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD3817	Phase 2
0.6798	Remote Similarity	NPD1240	Approved
0.6788	Remote Similarity	NPD919	Approved
0.6774	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7768	Phase 2
0.6763	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD4361	Phase 2
0.676	Remote Similarity	NPD230	Phase 1
0.6758	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD1465	Phase 2
0.6739	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD6273	Approved
0.6737	Remote Similarity	NPD958	Approved
0.672	Remote Similarity	NPD3226	Approved
0.6719	Remote Similarity	NPD5402	Approved
0.6718	Remote Similarity	NPD7199	Phase 2
0.6703	Remote Similarity	NPD2796	Approved
0.6703	Remote Similarity	NPD6100	Approved
0.6703	Remote Similarity	NPD6099	Approved
0.6701	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD6166	Phase 2
0.6701	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.67	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6764	Approved
0.6667	Remote Similarity	NPD8150	Discontinued
0.6667	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6765	Approved
0.6667	Remote Similarity	NPD957	Approved
0.665	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7074	Phase 3
0.6648	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD7228	Approved
0.6633	Remote Similarity	NPD8127	Discontinued
0.6633	Remote Similarity	NPD1247	Approved
0.6631	Remote Similarity	NPD1511	Approved
0.6617	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD3887	Approved
0.6601	Remote Similarity	NPD8313	Approved
0.6601	Remote Similarity	NPD8312	Approved
0.66	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7054	Approved
0.6595	Remote Similarity	NPD1243	Approved
0.6584	Remote Similarity	NPD7685	Pre-registration
0.6576	Remote Similarity	NPD2346	Discontinued
0.6567	Remote Similarity	NPD7472	Approved
0.6561	Remote Similarity	NPD1512	Approved
0.6557	Remote Similarity	NPD2799	Discontinued
0.6557	Remote Similarity	NPD3748	Approved
0.6554	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6546	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7458	Discontinued
0.6544	Remote Similarity	NPD8151	Discontinued
0.6542	Remote Similarity	NPD7435	Discontinued
0.6535	Remote Similarity	NPD6797	Phase 2
0.6535	Remote Similarity	NPD5953	Discontinued
0.6526	Remote Similarity	NPD5403	Approved
0.6524	Remote Similarity	NPD2354	Approved
0.6517	Remote Similarity	NPD7286	Phase 2
0.6517	Remote Similarity	NPD454	Approved
0.6515	Remote Similarity	NPD7229	Phase 3
0.6505	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD7251	Discontinued
0.65	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD447	Suspended
0.6479	Remote Similarity	NPD6779	Approved
0.6479	Remote Similarity	NPD6782	Approved
0.6479	Remote Similarity	NPD6778	Approved
0.6479	Remote Similarity	NPD6777	Approved
0.6479	Remote Similarity	NPD6781	Approved
0.6479	Remote Similarity	NPD6776	Approved
0.6479	Remote Similarity	NPD6780	Approved
0.6474	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7808	Phase 3
0.6471	Remote Similarity	NPD7003	Approved
0.6468	Remote Similarity	NPD3751	Discontinued
0.6462	Remote Similarity	NPD5353	Approved
0.6458	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7390	Discontinued
0.6452	Remote Similarity	NPD5958	Discontinued
0.6452	Remote Similarity	NPD4534	Discontinued
0.644	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4665	Approved
0.6425	Remote Similarity	NPD4972	Discontinued
0.6421	Remote Similarity	NPD5401	Approved
0.6409	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD3764	Approved
0.6402	Remote Similarity	NPD7236	Approved
0.64	Remote Similarity	NPD3926	Phase 2
0.6398	Remote Similarity	NPD5763	Approved
0.6398	Remote Similarity	NPD2353	Approved
0.6398	Remote Similarity	NPD5762	Approved
0.6398	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD1184	Approved
0.6389	Remote Similarity	NPD7497	Discontinued
0.6389	Remote Similarity	NPD7697	Approved
0.6389	Remote Similarity	NPD7698	Approved
0.6389	Remote Similarity	NPD7696	Phase 3
0.6378	Remote Similarity	NPD7033	Discontinued
0.6378	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7874	Approved
0.6364	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD7870	Phase 2
0.6359	Remote Similarity	NPD7871	Phase 2
0.6344	Remote Similarity	NPD5404	Approved
0.6344	Remote Similarity	NPD5405	Approved
0.6344	Remote Similarity	NPD5408	Approved
0.6344	Remote Similarity	NPD5406	Approved
0.6341	Remote Similarity	NPD7240	Approved
0.6339	Remote Similarity	NPD943	Approved
0.6335	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD7783	Phase 2
0.6335	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6326	Remote Similarity	NPD4914	Approved
0.6324	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD5242	Approved
0.6311	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.631	Remote Similarity	NPD2344	Approved
0.631	Remote Similarity	NPD6005	Phase 3
0.631	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.631	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.631	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.631	Remote Similarity	NPD6004	Phase 3
0.631	Remote Similarity	NPD6002	Phase 3
0.6305	Remote Similarity	NPD7799	Discontinued
0.6304	Remote Similarity	NPD6355	Discontinued
0.6296	Remote Similarity	NPD4110	Phase 3
0.6296	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD1852	Discontinued
0.6284	Remote Similarity	NPD6663	Approved
0.6284	Remote Similarity	NPD8320	Phase 1
0.6284	Remote Similarity	NPD8319	Approved
0.6283	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD4111	Phase 1
0.6273	Remote Similarity	NPD7701	Phase 2

Structure

NPC221185 OpenBabel07101719132D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.1554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5696 3.7944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 15 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 27 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 7 1 6 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 24 1 6 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 25 1 1 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 24 25 1 6 0 0 0 25 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	14466083
ChEMBL	CHEMBL1762765
ZINC

Physicochemical Properties

Molecular Weight:	462.18
ALogP:	2.0266
MLogP:	3.44
XLogP:	5.343
# Rotatable Bonds:	14
Polar Surface Area:	82.06
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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