NPASS Natural Product

Natural Product: NPC184518

Natural Product ID:	NPC184518
Common Name:	(3R,10Ar)-3-Chloro-10A-[[(1S,3S,6S)-3-Chloro-6-Hydroxy-2,2,6-Trimethylcyclohexyl]Methyl]-6,8-Dihydroxy-2,2,7-Trimethyl-3H-Benzo[G]Chromene-5,10-Dione
IUPAC Name:	(3R,10aR)-3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-6,8-dihydroxy-2,2,7-trimethyl-3H-benzo[g]chromene-5,10-dione
Synonyms:
Molecular Formula:	C26H32Cl2O6
Standard InCHIKey:	WDLIKJQSDJDSIK-UXDSUYCGSA-N
Standard InCHI:	InChI=1S/C26H32Cl2O6/c1-12-15(29)9-13-19(20(12)30)21(31)14-10-18(28)24(4,5)34-26(14,22(13)32)11-16-23(2,3)17(27)7-8-25(16,6)33/h9-10,16-18,29-30,33H,7-8,11H2,1-6H3/t16-,17-,18+,25-,26+/m0/s1
Canonical SMILES:	O=C1c2c(O)c(C)c(cc2C(=O)[C@]2(C1=C[C@@H](Cl)C(O2)(C)C)C[C@@H]1[C@@](C)(O)CC[C@@H](C1(C)C)Cl)O
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
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria				PMID[15974616]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	2

Activity Type	# Activity
Cell Line	1
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	100000	nM	24900794
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	15.6	ug/ml	18725438
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	15.6	ug/ml	20498315
NPT2	Others	Unspecified		IC50	=	0.97	ug/ml	22037378

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 NPC184518 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	375
0.1-0.2	1444
0.2-0.3	2676
0.3-0.4	6438
0.4-0.5	7458
0.5-0.6	4579
0.6-0.7	5072
0.7-0.8	2812
0.8-0.85	26
0.85-0.9	3
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9748	High Similarity	NPC301846
0.9686	High Similarity	NPC73544
0.9627	High Similarity	NPC108948
0.9383	High Similarity	NPC131078
0.9383	High Similarity	NPC311679
0.9048	High Similarity	NPC471684
0.8824	High Similarity	NPC158699
0.8631	High Similarity	NPC471685
0.8563	High Similarity	NPC471686
0.8353	Intermediate Similarity	NPC471687
0.8246	Intermediate Similarity	NPC470563
0.8198	Intermediate Similarity	NPC316262
0.8198	Intermediate Similarity	NPC314653
0.8187	Intermediate Similarity	NPC470561
0.811	Intermediate Similarity	NPC470570
0.8107	Intermediate Similarity	NPC470564
0.8081	Intermediate Similarity	NPC475106
0.8075	Intermediate Similarity	NPC181560
0.8075	Intermediate Similarity	NPC169452
0.8059	Intermediate Similarity	NPC474637
0.8057	Intermediate Similarity	NPC54903
0.8057	Intermediate Similarity	NPC286074
0.8049	Intermediate Similarity	NPC34482
0.8023	Intermediate Similarity	NPC103816
0.8023	Intermediate Similarity	NPC61382
0.8012	Intermediate Similarity	NPC138099
0.8012	Intermediate Similarity	NPC470559
0.8012	Intermediate Similarity	NPC242994
0.8011	Intermediate Similarity	NPC470562
0.8011	Intermediate Similarity	NPC474004
0.8011	Intermediate Similarity	NPC313717
0.8011	Intermediate Similarity	NPC277865
0.8011	Intermediate Similarity	NPC470565
0.8011	Intermediate Similarity	NPC315306
0.8	Intermediate Similarity	NPC471905
0.7988	Intermediate Similarity	NPC48762
0.7988	Intermediate Similarity	NPC193703
0.7988	Intermediate Similarity	NPC21599
0.7988	Intermediate Similarity	NPC214632
0.7988	Intermediate Similarity	NPC471906
0.7978	Intermediate Similarity	NPC264922
0.7975	Intermediate Similarity	NPC193555
0.7966	Intermediate Similarity	NPC470560
0.7965	Intermediate Similarity	NPC313368
0.7953	Intermediate Similarity	NPC201127
0.7953	Intermediate Similarity	NPC272196
0.7952	Intermediate Similarity	NPC56433
0.7952	Intermediate Similarity	NPC245584
0.7952	Intermediate Similarity	NPC312929
0.7952	Intermediate Similarity	NPC190648
0.7952	Intermediate Similarity	NPC126767
0.7952	Intermediate Similarity	NPC118027
0.7952	Intermediate Similarity	NPC289042
0.7943	Intermediate Similarity	NPC17274
0.7943	Intermediate Similarity	NPC125465
0.7943	Intermediate Similarity	NPC85047
0.7943	Intermediate Similarity	NPC120857
0.7939	Intermediate Similarity	NPC28632
0.7937	Intermediate Similarity	NPC254847
0.7937	Intermediate Similarity	NPC191976
0.7931	Intermediate Similarity	NPC100849
0.7929	Intermediate Similarity	NPC154683
0.7929	Intermediate Similarity	NPC142527
0.7929	Intermediate Similarity	NPC40356
0.7929	Intermediate Similarity	NPC45934
0.7929	Intermediate Similarity	NPC470353
0.7921	Intermediate Similarity	NPC469393
0.7919	Intermediate Similarity	NPC219686
0.7917	Intermediate Similarity	NPC294646
0.7917	Intermediate Similarity	NPC147735
0.7917	Intermediate Similarity	NPC470568
0.7914	Intermediate Similarity	NPC246638
0.7907	Intermediate Similarity	NPC472617
0.7901	Intermediate Similarity	NPC143438
0.7898	Intermediate Similarity	NPC76647
0.7895	Intermediate Similarity	NPC192587
0.7895	Intermediate Similarity	NPC470354
0.7895	Intermediate Similarity	NPC470352
0.7888	Intermediate Similarity	NPC53414
0.7888	Intermediate Similarity	NPC53206
0.7882	Intermediate Similarity	NPC329844
0.787	Intermediate Similarity	NPC478148
0.787	Intermediate Similarity	NPC470569
0.787	Intermediate Similarity	NPC305965
0.7866	Intermediate Similarity	NPC135524
0.7866	Intermediate Similarity	NPC474961
0.7866	Intermediate Similarity	NPC308572
0.7865	Intermediate Similarity	NPC474857
0.7861	Intermediate Similarity	NPC472618
0.7857	Intermediate Similarity	NPC269420
0.7857	Intermediate Similarity	NPC65775
0.7857	Intermediate Similarity	NPC10027
0.7857	Intermediate Similarity	NPC329933
0.7853	Intermediate Similarity	NPC20734
0.7853	Intermediate Similarity	NPC156872
0.7849	Intermediate Similarity	NPC263483
0.7844	Intermediate Similarity	NPC37709
0.7844	Intermediate Similarity	NPC34802
0.7836	Intermediate Similarity	NPC226656
0.7836	Intermediate Similarity	NPC275575
0.7836	Intermediate Similarity	NPC66508
0.7831	Intermediate Similarity	NPC470673
0.7831	Intermediate Similarity	NPC470674
0.7831	Intermediate Similarity	NPC474630
0.7831	Intermediate Similarity	NPC117716
0.7829	Intermediate Similarity	NPC469395
0.7811	Intermediate Similarity	NPC255641
0.7811	Intermediate Similarity	NPC205766
0.7811	Intermediate Similarity	NPC290954
0.7809	Intermediate Similarity	NPC193698
0.7805	Intermediate Similarity	NPC204045
0.7805	Intermediate Similarity	NPC110810
0.7805	Intermediate Similarity	NPC305845
0.7803	Intermediate Similarity	NPC324736
0.7803	Intermediate Similarity	NPC228654
0.7802	Intermediate Similarity	NPC151292
0.7791	Intermediate Similarity	NPC190457
0.7791	Intermediate Similarity	NPC4547
0.7784	Intermediate Similarity	NPC472049
0.7784	Intermediate Similarity	NPC470676
0.7784	Intermediate Similarity	NPC473135
0.7784	Intermediate Similarity	NPC473132
0.7778	Intermediate Similarity	NPC169990
0.7778	Intermediate Similarity	NPC280530
0.7778	Intermediate Similarity	NPC95842
0.7778	Intermediate Similarity	NPC472211
0.7778	Intermediate Similarity	NPC210942
0.7778	Intermediate Similarity	NPC178964
0.7778	Intermediate Similarity	NPC53001
0.7772	Intermediate Similarity	NPC191606
0.7771	Intermediate Similarity	NPC244691
0.7771	Intermediate Similarity	NPC19896
0.7771	Intermediate Similarity	NPC245122
0.7771	Intermediate Similarity	NPC315772
0.7765	Intermediate Similarity	NPC474417
0.7765	Intermediate Similarity	NPC149526
0.7765	Intermediate Similarity	NPC118128
0.7765	Intermediate Similarity	NPC230848
0.7759	Intermediate Similarity	NPC472052
0.7759	Intermediate Similarity	NPC472060
0.7759	Intermediate Similarity	NPC470342
0.7759	Intermediate Similarity	NPC284495
0.7759	Intermediate Similarity	NPC476280
0.7751	Intermediate Similarity	NPC97029
0.7751	Intermediate Similarity	NPC158338
0.7751	Intermediate Similarity	NPC65589
0.7751	Intermediate Similarity	NPC100985
0.7751	Intermediate Similarity	NPC288036
0.7751	Intermediate Similarity	NPC97028
0.7751	Intermediate Similarity	NPC80370
0.7751	Intermediate Similarity	NPC84142
0.775	Intermediate Similarity	NPC267205
0.7746	Intermediate Similarity	NPC158542
0.7746	Intermediate Similarity	NPC282390
0.7746	Intermediate Similarity	NPC197326
0.7746	Intermediate Similarity	NPC281137
0.774	Intermediate Similarity	NPC476056
0.7738	Intermediate Similarity	NPC259632
0.7733	Intermediate Similarity	NPC166054
0.7733	Intermediate Similarity	NPC66029
0.7733	Intermediate Similarity	NPC55662
0.7733	Intermediate Similarity	NPC478221
0.773	Intermediate Similarity	NPC87723
0.7725	Intermediate Similarity	NPC12402
0.7722	Intermediate Similarity	NPC303910
0.7722	Intermediate Similarity	NPC470333
0.7722	Intermediate Similarity	NPC470422
0.7719	Intermediate Similarity	NPC470338
0.7719	Intermediate Similarity	NPC180944
0.7719	Intermediate Similarity	NPC470340
0.7719	Intermediate Similarity	NPC113608
0.7719	Intermediate Similarity	NPC470337
0.7719	Intermediate Similarity	NPC268992
0.7719	Intermediate Similarity	NPC51824
0.7716	Intermediate Similarity	NPC474311
0.7711	Intermediate Similarity	NPC474203
0.7711	Intermediate Similarity	NPC451542
0.7711	Intermediate Similarity	NPC295712
0.7711	Intermediate Similarity	NPC313047
0.7711	Intermediate Similarity	NPC167663
0.7711	Intermediate Similarity	NPC174905
0.7711	Intermediate Similarity	NPC293545
0.7706	Intermediate Similarity	NPC280295
0.7706	Intermediate Similarity	NPC164762
0.7706	Intermediate Similarity	NPC158866
0.7702	Intermediate Similarity	NPC166480
0.7702	Intermediate Similarity	NPC282780
0.7702	Intermediate Similarity	NPC44437
0.7701	Intermediate Similarity	NPC239118
0.7701	Intermediate Similarity	NPC177650
0.7701	Intermediate Similarity	NPC46736
0.7697	Intermediate Similarity	NPC193222
0.7697	Intermediate Similarity	NPC476306
0.7697	Intermediate Similarity	NPC290550
0.7692	Intermediate Similarity	NPC172329
0.7692	Intermediate Similarity	NPC2569
0.7692	Intermediate Similarity	NPC470334
0.7692	Intermediate Similarity	NPC7025
0.7692	Intermediate Similarity	NPC256672
0.7692	Intermediate Similarity	NPC27221

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC184518 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	376
0.1-0.2	1021
0.2-0.3	1782
0.3-0.4	2962
0.4-0.5	2027
0.5-0.6	685
0.6-0.7	268
0.7-0.8	40
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
0.7937	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD7390	Discontinued
0.7542	Intermediate Similarity	NPD7473	Discontinued
0.7515	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6959	Discontinued
0.7412	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD6232	Discontinued
0.731	Intermediate Similarity	NPD2533	Approved
0.731	Intermediate Similarity	NPD2534	Approved
0.731	Intermediate Similarity	NPD2532	Approved
0.7273	Intermediate Similarity	NPD7819	Suspended
0.7263	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6099	Approved
0.7246	Intermediate Similarity	NPD6100	Approved
0.7232	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2800	Approved
0.72	Intermediate Similarity	NPD4380	Phase 2
0.7151	Intermediate Similarity	NPD7075	Discontinued
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD3226	Approved
0.7143	Intermediate Similarity	NPD8150	Discontinued
0.7143	Intermediate Similarity	NPD5404	Approved
0.7104	Intermediate Similarity	NPD2403	Approved
0.7102	Intermediate Similarity	NPD6599	Discontinued
0.7083	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1510	Phase 2
0.7079	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD1512	Approved
0.7066	Intermediate Similarity	NPD6651	Approved
0.7066	Intermediate Similarity	NPD1607	Approved
0.7056	Intermediate Similarity	NPD3749	Approved
0.7039	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD6801	Discontinued
0.7	Intermediate Similarity	NPD3882	Suspended
0.6989	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD2801	Approved
0.6977	Remote Similarity	NPD3750	Approved
0.6966	Remote Similarity	NPD7411	Suspended
0.6954	Remote Similarity	NPD1511	Approved
0.695	Remote Similarity	NPD8320	Phase 1
0.695	Remote Similarity	NPD8319	Approved
0.6946	Remote Similarity	NPD943	Approved
0.6946	Remote Similarity	NPD1240	Approved
0.6923	Remote Similarity	NPD6535	Approved
0.6923	Remote Similarity	NPD6534	Approved
0.6919	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD6166	Phase 2
0.6919	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7768	Phase 2
0.6904	Remote Similarity	NPD7699	Phase 2
0.6904	Remote Similarity	NPD7700	Phase 2
0.69	Remote Similarity	NPD7435	Discontinued
0.6898	Remote Similarity	NPD5844	Phase 1
0.6894	Remote Similarity	NPD1201	Approved
0.6885	Remote Similarity	NPD5494	Approved
0.686	Remote Similarity	NPD1549	Phase 2
0.6851	Remote Similarity	NPD3817	Phase 2
0.6842	Remote Similarity	NPD2796	Approved
0.6837	Remote Similarity	NPD4363	Phase 3
0.6837	Remote Similarity	NPD4360	Phase 2
0.6834	Remote Similarity	NPD6781	Approved
0.6834	Remote Similarity	NPD6778	Approved
0.6834	Remote Similarity	NPD6777	Approved
0.6834	Remote Similarity	NPD6776	Approved
0.6834	Remote Similarity	NPD6780	Approved
0.6834	Remote Similarity	NPD6782	Approved
0.6834	Remote Similarity	NPD6779	Approved
0.6833	Remote Similarity	NPD1934	Approved
0.6828	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD6784	Approved
0.6823	Remote Similarity	NPD6785	Approved
0.6816	Remote Similarity	NPD7696	Phase 3
0.6816	Remote Similarity	NPD7698	Approved
0.6816	Remote Similarity	NPD7697	Approved
0.6811	Remote Similarity	NPD5711	Approved
0.6811	Remote Similarity	NPD5710	Approved
0.6802	Remote Similarity	NPD2346	Discontinued
0.6802	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3300	Phase 2
0.6789	Remote Similarity	NPD7251	Discontinued
0.6782	Remote Similarity	NPD7871	Phase 2
0.6782	Remote Similarity	NPD7870	Phase 2
0.6776	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD6799	Approved
0.6758	Remote Similarity	NPD5402	Approved
0.6754	Remote Similarity	NPD7808	Phase 3
0.6744	Remote Similarity	NPD2935	Discontinued
0.6737	Remote Similarity	NPD6797	Phase 2
0.6726	Remote Similarity	NPD3764	Approved
0.6721	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD1465	Phase 2
0.6699	Remote Similarity	NPD7874	Approved
0.6699	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3748	Approved
0.6686	Remote Similarity	NPD7003	Approved
0.6683	Remote Similarity	NPD7701	Phase 2
0.6667	Remote Similarity	NPD7801	Approved
0.6667	Remote Similarity	NPD7458	Discontinued
0.6667	Remote Similarity	NPD3818	Discontinued
0.6667	Remote Similarity	NPD3751	Discontinued
0.6667	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.665	Remote Similarity	NPD8151	Discontinued
0.6633	Remote Similarity	NPD4361	Phase 2
0.6633	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD8312	Approved
0.6632	Remote Similarity	NPD8313	Approved
0.6632	Remote Similarity	NPD7054	Approved
0.6615	Remote Similarity	NPD6559	Discontinued
0.6615	Remote Similarity	NPD8434	Phase 2
0.661	Remote Similarity	NPD7236	Approved
0.6608	Remote Similarity	NPD230	Phase 1
0.6597	Remote Similarity	NPD7472	Approved
0.6597	Remote Similarity	NPD7074	Phase 3
0.6591	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD8166	Discontinued
0.659	Remote Similarity	NPD2799	Discontinued
0.6585	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD1247	Approved
0.6564	Remote Similarity	NPD3019	Approved
0.6564	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD5403	Approved
0.6556	Remote Similarity	NPD920	Approved
0.6554	Remote Similarity	NPD6190	Approved
0.6545	Remote Similarity	NPD7286	Phase 2
0.6534	Remote Similarity	NPD1243	Approved
0.6534	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5760	Phase 2
0.6522	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5761	Phase 2
0.6519	Remote Similarity	NPD7239	Suspended
0.6514	Remote Similarity	NPD2344	Approved
0.6514	Remote Similarity	NPD1471	Phase 3
0.6508	Remote Similarity	NPD3926	Phase 2
0.6503	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD5953	Discontinued
0.6471	Remote Similarity	NPD4625	Phase 3
0.6471	Remote Similarity	NPD919	Approved
0.6463	Remote Similarity	NPD2932	Approved
0.6457	Remote Similarity	NPD1551	Phase 2
0.6455	Remote Similarity	NPD3787	Discontinued
0.6455	Remote Similarity	NPD7229	Phase 3
0.645	Remote Similarity	NPD6212	Phase 3
0.645	Remote Similarity	NPD6213	Phase 3
0.645	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD5401	Approved
0.6444	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD6823	Phase 2
0.6436	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD2313	Discontinued
0.6406	Remote Similarity	NPD7799	Discontinued
0.6404	Remote Similarity	NPD4975	Approved
0.6404	Remote Similarity	NPD4628	Phase 3
0.6404	Remote Similarity	NPD4974	Approved
0.6391	Remote Similarity	NPD2798	Approved
0.6389	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD6234	Discontinued
0.6378	Remote Similarity	NPD37	Approved
0.6373	Remote Similarity	NPD5544	Approved
0.6373	Remote Similarity	NPD6020	Phase 2
0.6369	Remote Similarity	NPD2354	Approved
0.6369	Remote Similarity	NPD2309	Approved
0.6364	Remote Similarity	NPD4967	Phase 2
0.6364	Remote Similarity	NPD4965	Approved
0.6364	Remote Similarity	NPD4966	Approved
0.6354	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD4878	Approved
0.6341	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD4914	Approved
0.6337	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD1164	Approved
0.6321	Remote Similarity	NPD7228	Approved
0.6319	Remote Similarity	NPD6273	Approved
0.631	Remote Similarity	NPD4749	Approved
0.6301	Remote Similarity	NPD6663	Approved
0.63	Remote Similarity	NPD4287	Approved
0.6296	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.628	Remote Similarity	NPD4387	Approved
0.628	Remote Similarity	NPD4386	Approved
0.6274	Remote Similarity	NPD7783	Phase 2
0.6274	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD6696	Suspended
0.6265	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD5736	Approved
0.625	Remote Similarity	NPD9269	Phase 2
0.625	Remote Similarity	NPD7184	Clinical (unspecified phase)

Structure

NPC184518 OpenBabel07101718322D 34 37 0 0 1 0 0 0 0 0999 V2000 0.8432 -5.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2162 -0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6865 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0594 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 0.4868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -4.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -4.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -2.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -2.3038 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 12 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 24 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 1 0 0 0 17 23 1 0 0 0 0 17 27 1 1 0 0 0 18 24 1 0 0 0 0 18 28 1 1 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 24 34 1 0 0 0 0 25 6 1 1 0 0 0 25 33 1 0 0 0 0 26 11 1 6 0 0 0 26 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11466382
ChEMBL	CHEMBL517622
ZINC

Physicochemical Properties

Molecular Weight:	510.16
ALogP:	1.6131
MLogP:	3.44
XLogP:	2.973
# Rotatable Bonds:	13
Polar Surface Area:	104.06
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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