NPASS Natural Product

Natural Product: NPC29932

Natural Product ID:	NPC29932
Common Name:	Nigrosporin B
IUPAC Name:	(6R,7S)-6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
Synonyms:
Molecular Formula:	C16H16O6
Standard InCHIKey:	QNFWEYHUDXOXHJ-WBMJQRKESA-N
Standard InCHI:	InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1
Canonical SMILES:	COC1=CC(=O)c2c(C1=O)cc1c(c2O)C[C@H]([C@@](C1)(C)O)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
NPO32910	fusarium spp. psu-f135	Species	Nectriaceae	Eukaryota				PMID[20815366]
NPO33050	nigrospora sp.	Species	Trichosphaeriaceae	Eukaryota				PMID[22545792]

Biological Activity

Activity Type	# Activity
IC50	5
MIC	10

Activity Type	# Activity
Cell Line	4
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3146	Organism	Micrococcus	Micrococcus	MIC	=	625	nM	PubChem BioAssay data set
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	10000	nM	18598078
NPT91	Cell Line	KB	Homo sapiens	IC50	=	88000	nM	23043462
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3320	nM	10.1016/S0960-894X(97)00365-X
NPT1311	Organism	Listonella anguillarum	Listonella anguillarum	MIC	=	1250	nM	17049251
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	13000	nM	10.1016/S0960-894X(97)00415-0
NPT5776	Organism	Streptomyces albus	Streptomyces albus	MIC	=	2500	nM	19596873
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5400	nM	10924160
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1250	nM	10.6019/CHEMBL1201861
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	29000	nM	10924160
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	312	nM	20329733
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1250	nM	DrugMatrix in vivo data: Biochemistry
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	MIC	=	41000	nM	DrugMatrix in vitro pharmacology data
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	312	nM	22804108
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	=	625	nM	DrugMatrix in vivo data: Pathology

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 NPC29932 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	243
0.1-0.2	1025
0.2-0.3	1965
0.3-0.4	4186
0.4-0.5	7553
0.5-0.6	5241
0.6-0.7	5458
0.7-0.8	4805
0.8-0.85	364
0.85-0.9	45
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9714	High Similarity	NPC136878
0.964	High Similarity	NPC143898
0.9306	High Similarity	NPC112816
0.9172	High Similarity	NPC470479
0.8993	High Similarity	NPC312482
0.8986	High Similarity	NPC309430
0.8966	High Similarity	NPC474630
0.8921	High Similarity	NPC254603
0.8865	High Similarity	NPC315275
0.8851	High Similarity	NPC44378
0.8851	High Similarity	NPC280753
0.8841	High Similarity	NPC198305
0.8811	High Similarity	NPC103337
0.8811	High Similarity	NPC114620
0.8784	High Similarity	NPC94781
0.8767	High Similarity	NPC79627
0.8741	High Similarity	NPC173980
0.8733	High Similarity	NPC205918
0.8725	High Similarity	NPC120171
0.8714	High Similarity	NPC88864
0.8652	High Similarity	NPC193169
0.8649	High Similarity	NPC285122
0.8639	High Similarity	NPC477409
0.8639	High Similarity	NPC471906
0.8639	High Similarity	NPC244691
0.863	High Similarity	NPC248068
0.863	High Similarity	NPC308572
0.8601	High Similarity	NPC474311
0.86	High Similarity	NPC474310
0.8591	High Similarity	NPC476821
0.8582	High Similarity	NPC246693
0.8582	High Similarity	NPC110609
0.8582	High Similarity	NPC70622
0.8582	High Similarity	NPC242358
0.8581	High Similarity	NPC474309
0.8562	High Similarity	NPC314257
0.8562	High Similarity	NPC283292
0.8561	High Similarity	NPC165257
0.8561	High Similarity	NPC237225
0.8553	High Similarity	NPC470340
0.8552	High Similarity	NPC477408
0.8542	High Similarity	NPC305060
0.8521	High Similarity	NPC171968
0.8521	High Similarity	NPC314048
0.8514	High Similarity	NPC103910
0.8506	High Similarity	NPC478027
0.8506	High Similarity	NPC478223
0.8503	High Similarity	NPC135524
0.85	High Similarity	NPC278928
0.8497	Intermediate Similarity	NPC472211
0.8497	Intermediate Similarity	NPC155686
0.8493	Intermediate Similarity	NPC471853
0.8487	Intermediate Similarity	NPC46882
0.8487	Intermediate Similarity	NPC132990
0.8483	Intermediate Similarity	NPC230811
0.8481	Intermediate Similarity	NPC472049
0.8481	Intermediate Similarity	NPC329647
0.8481	Intermediate Similarity	NPC470735
0.8477	Intermediate Similarity	NPC478219
0.8462	Intermediate Similarity	NPC284495
0.8456	Intermediate Similarity	NPC170055
0.8456	Intermediate Similarity	NPC475923
0.8451	Intermediate Similarity	NPC58685
0.8451	Intermediate Similarity	NPC17843
0.8447	Intermediate Similarity	NPC473113
0.844	Intermediate Similarity	NPC199253
0.844	Intermediate Similarity	NPC136588
0.8438	Intermediate Similarity	NPC473096
0.8438	Intermediate Similarity	NPC473095
0.8435	Intermediate Similarity	NPC110810
0.8435	Intermediate Similarity	NPC305845
0.8435	Intermediate Similarity	NPC204045
0.8431	Intermediate Similarity	NPC268992
0.8431	Intermediate Similarity	NPC113608
0.8431	Intermediate Similarity	NPC470338
0.8431	Intermediate Similarity	NPC51824
0.8431	Intermediate Similarity	NPC470337
0.8431	Intermediate Similarity	NPC180944
0.8429	Intermediate Similarity	NPC767
0.8429	Intermediate Similarity	NPC247250
0.8417	Intermediate Similarity	NPC231774
0.8417	Intermediate Similarity	NPC51037
0.8406	Intermediate Similarity	NPC152525
0.8406	Intermediate Similarity	NPC68756
0.8403	Intermediate Similarity	NPC283088
0.8397	Intermediate Similarity	NPC477410
0.8392	Intermediate Similarity	NPC52407
0.8389	Intermediate Similarity	NPC300684
0.8389	Intermediate Similarity	NPC84568
0.8389	Intermediate Similarity	NPC48130
0.8389	Intermediate Similarity	NPC218866
0.8385	Intermediate Similarity	NPC470580
0.8385	Intermediate Similarity	NPC313717
0.8385	Intermediate Similarity	NPC315306
0.838	Intermediate Similarity	NPC17083
0.8378	Intermediate Similarity	NPC474961
0.8378	Intermediate Similarity	NPC474300
0.8377	Intermediate Similarity	NPC182921
0.8377	Intermediate Similarity	NPC474824
0.8377	Intermediate Similarity	NPC218870
0.8377	Intermediate Similarity	NPC470408
0.8375	Intermediate Similarity	NPC473094
0.8367	Intermediate Similarity	NPC315578
0.8366	Intermediate Similarity	NPC470569
0.8356	Intermediate Similarity	NPC416
0.8356	Intermediate Similarity	NPC61398
0.8345	Intermediate Similarity	NPC86524
0.8344	Intermediate Similarity	NPC470583
0.8344	Intermediate Similarity	NPC19056
0.8344	Intermediate Similarity	NPC472135
0.8333	Intermediate Similarity	NPC472889
0.8333	Intermediate Similarity	NPC34482
0.8333	Intermediate Similarity	NPC270027
0.8333	Intermediate Similarity	NPC202225
0.8323	Intermediate Similarity	NPC326910
0.8323	Intermediate Similarity	NPC471456
0.8323	Intermediate Similarity	NPC68727
0.8323	Intermediate Similarity	NPC478133
0.8322	Intermediate Similarity	NPC476473
0.8322	Intermediate Similarity	NPC469885
0.8312	Intermediate Similarity	NPC478220
0.8311	Intermediate Similarity	NPC257003
0.831	Intermediate Similarity	NPC55949
0.831	Intermediate Similarity	NPC27659
0.831	Intermediate Similarity	NPC31799
0.8301	Intermediate Similarity	NPC225854
0.8301	Intermediate Similarity	NPC147735
0.8301	Intermediate Similarity	NPC470568
0.8299	Intermediate Similarity	NPC26924
0.8299	Intermediate Similarity	NPC256463
0.8299	Intermediate Similarity	NPC1268
0.8299	Intermediate Similarity	NPC471602
0.8299	Intermediate Similarity	NPC29771
0.8299	Intermediate Similarity	NPC190457
0.8299	Intermediate Similarity	NPC111422
0.8299	Intermediate Similarity	NPC306835
0.8299	Intermediate Similarity	NPC476477
0.8299	Intermediate Similarity	NPC299405
0.8299	Intermediate Similarity	NPC295339
0.8299	Intermediate Similarity	NPC216312
0.8298	Intermediate Similarity	NPC282923
0.8291	Intermediate Similarity	NPC117985
0.8291	Intermediate Similarity	NPC478134
0.8291	Intermediate Similarity	NPC318081
0.8288	Intermediate Similarity	NPC264022
0.8288	Intermediate Similarity	NPC475957
0.8286	Intermediate Similarity	NPC3224
0.8282	Intermediate Similarity	NPC154986
0.8278	Intermediate Similarity	NPC470570
0.8278	Intermediate Similarity	NPC300540
0.8276	Intermediate Similarity	NPC258502
0.8273	Intermediate Similarity	NPC310540
0.8269	Intermediate Similarity	NPC474861
0.8267	Intermediate Similarity	NPC48762
0.8267	Intermediate Similarity	NPC475813
0.8264	Intermediate Similarity	NPC115458
0.8264	Intermediate Similarity	NPC78307
0.8261	Intermediate Similarity	NPC105414
0.8261	Intermediate Similarity	NPC234497
0.8261	Intermediate Similarity	NPC470341
0.8261	Intermediate Similarity	NPC472058
0.8261	Intermediate Similarity	NPC324522
0.8258	Intermediate Similarity	NPC471695
0.8255	Intermediate Similarity	NPC469520
0.8252	Intermediate Similarity	NPC205992
0.825	Intermediate Similarity	NPC472051
0.825	Intermediate Similarity	NPC472057
0.825	Intermediate Similarity	NPC314653
0.825	Intermediate Similarity	NPC316262
0.8247	Intermediate Similarity	NPC302783
0.8247	Intermediate Similarity	NPC473201
0.8243	Intermediate Similarity	NPC42262
0.8243	Intermediate Similarity	NPC147542
0.8243	Intermediate Similarity	NPC37992
0.8243	Intermediate Similarity	NPC241349
0.8243	Intermediate Similarity	NPC220496
0.8243	Intermediate Similarity	NPC32749
0.8243	Intermediate Similarity	NPC327916
0.8242	Intermediate Similarity	NPC470582
0.8242	Intermediate Similarity	NPC266513
0.8242	Intermediate Similarity	NPC470581
0.8242	Intermediate Similarity	NPC115447
0.8239	Intermediate Similarity	NPC34414
0.8239	Intermediate Similarity	NPC146647
0.8239	Intermediate Similarity	NPC99731
0.8231	Intermediate Similarity	NPC61590
0.8231	Intermediate Similarity	NPC13715
0.8231	Intermediate Similarity	NPC141368
0.8228	Intermediate Similarity	NPC313368
0.8224	Intermediate Similarity	NPC5568
0.8224	Intermediate Similarity	NPC478018
0.8224	Intermediate Similarity	NPC469425
0.8221	Intermediate Similarity	NPC294501
0.8219	Intermediate Similarity	NPC475549
0.8219	Intermediate Similarity	NPC38158
0.8219	Intermediate Similarity	NPC272268
0.8217	Intermediate Similarity	NPC246466
0.8212	Intermediate Similarity	NPC478019
0.8212	Intermediate Similarity	NPC478160
0.8212	Intermediate Similarity	NPC28632

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC29932 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	880
0.2-0.3	1470
0.3-0.4	2637
0.4-0.5	2169
0.5-0.6	1198
0.6-0.7	417
0.7-0.8	126
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8095	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD1470	Approved
0.7961	Intermediate Similarity	NPD3300	Phase 2
0.7849	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD8150	Discontinued
0.7801	Intermediate Similarity	NPD1201	Approved
0.7771	Intermediate Similarity	NPD3226	Approved
0.7688	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD6232	Discontinued
0.7682	Intermediate Similarity	NPD5408	Approved
0.7682	Intermediate Similarity	NPD5406	Approved
0.7682	Intermediate Similarity	NPD5404	Approved
0.7682	Intermediate Similarity	NPD5405	Approved
0.7677	Intermediate Similarity	NPD7390	Discontinued
0.7651	Intermediate Similarity	NPD7473	Discontinued
0.7632	Intermediate Similarity	NPD2346	Discontinued
0.7628	Intermediate Similarity	NPD2533	Approved
0.7628	Intermediate Similarity	NPD2534	Approved
0.7628	Intermediate Similarity	NPD2532	Approved
0.7626	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD4380	Phase 2
0.7557	Intermediate Similarity	NPD6535	Approved
0.7557	Intermediate Similarity	NPD6534	Approved
0.7546	Intermediate Similarity	NPD7075	Discontinued
0.7529	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6959	Discontinued
0.7485	Intermediate Similarity	NPD3882	Suspended
0.7469	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD943	Approved
0.7444	Intermediate Similarity	NPD6780	Approved
0.7444	Intermediate Similarity	NPD6778	Approved
0.7444	Intermediate Similarity	NPD6782	Approved
0.7444	Intermediate Similarity	NPD6781	Approved
0.7444	Intermediate Similarity	NPD6776	Approved
0.7444	Intermediate Similarity	NPD6779	Approved
0.7444	Intermediate Similarity	NPD6777	Approved
0.743	Intermediate Similarity	NPD7700	Phase 2
0.743	Intermediate Similarity	NPD7699	Phase 2
0.7418	Intermediate Similarity	NPD7435	Discontinued
0.7407	Intermediate Similarity	NPD1934	Approved
0.7407	Intermediate Similarity	NPD6801	Discontinued
0.7396	Intermediate Similarity	NPD3751	Discontinued
0.7384	Intermediate Similarity	NPD4954	Approved
0.7384	Intermediate Similarity	NPD4955	Approved
0.7384	Intermediate Similarity	NPD5028	Approved
0.7384	Intermediate Similarity	NPD5026	Approved
0.7384	Intermediate Similarity	NPD5034	Approved
0.7384	Intermediate Similarity	NPD36	Approved
0.7381	Intermediate Similarity	NPD6166	Phase 2
0.7381	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7819	Suspended
0.7341	Intermediate Similarity	NPD8313	Approved
0.7341	Intermediate Similarity	NPD8312	Approved
0.7338	Intermediate Similarity	NPD2935	Discontinued
0.7326	Intermediate Similarity	NPD5030	Phase 2
0.7325	Intermediate Similarity	NPD6190	Approved
0.7317	Intermediate Similarity	NPD5402	Approved
0.7314	Intermediate Similarity	NPD8434	Phase 2
0.7314	Intermediate Similarity	NPD5038	Approved
0.7314	Intermediate Similarity	NPD5037	Approved
0.7284	Intermediate Similarity	NPD6599	Discontinued
0.7283	Intermediate Similarity	NPD8320	Phase 1
0.7283	Intermediate Similarity	NPD8319	Approved
0.7273	Intermediate Similarity	NPD1510	Phase 2
0.7261	Intermediate Similarity	NPD4628	Phase 3
0.7257	Intermediate Similarity	NPD5036	Approved
0.7256	Intermediate Similarity	NPD2801	Approved
0.7255	Intermediate Similarity	NPD1607	Approved
0.7251	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5844	Phase 1
0.725	Intermediate Similarity	NPD1512	Approved
0.7228	Intermediate Similarity	NPD7698	Approved
0.7228	Intermediate Similarity	NPD7696	Phase 3
0.7228	Intermediate Similarity	NPD7697	Approved
0.7225	Intermediate Similarity	NPD6559	Discontinued
0.7212	Intermediate Similarity	NPD3817	Phase 2
0.7194	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD3818	Discontinued
0.7189	Intermediate Similarity	NPD7870	Phase 2
0.7189	Intermediate Similarity	NPD7871	Phase 2
0.7188	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD7874	Approved
0.7168	Intermediate Similarity	NPD6797	Phase 2
0.7166	Intermediate Similarity	NPD7701	Phase 2
0.7161	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5035	Approved
0.7143	Intermediate Similarity	NPD5494	Approved
0.7134	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1549	Phase 2
0.7126	Intermediate Similarity	NPD5031	Approved
0.7126	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7251	Discontinued
0.7126	Intermediate Similarity	NPD5027	Approved
0.7126	Intermediate Similarity	NPD5029	Approved
0.7125	Intermediate Similarity	NPD6799	Approved
0.7125	Intermediate Similarity	NPD1511	Approved
0.7124	Intermediate Similarity	NPD1240	Approved
0.7111	Intermediate Similarity	NPD6213	Phase 3
0.7111	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6212	Phase 3
0.7108	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD2313	Discontinued
0.7105	Intermediate Similarity	NPD3764	Approved
0.7103	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD5403	Approved
0.7089	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2800	Approved
0.7086	Intermediate Similarity	NPD7808	Phase 3
0.7086	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1471	Phase 3
0.707	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3787	Discontinued
0.7059	Intermediate Similarity	NPD5710	Approved
0.7059	Intermediate Similarity	NPD5711	Approved
0.7055	Intermediate Similarity	NPD2932	Approved
0.7053	Intermediate Similarity	NPD7801	Approved
0.7051	Intermediate Similarity	NPD2799	Discontinued
0.7044	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD8166	Discontinued
0.7012	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7074	Phase 3
0.7006	Intermediate Similarity	NPD2796	Approved
0.6989	Remote Similarity	NPD6823	Phase 2
0.6975	Remote Similarity	NPD5401	Approved
0.6971	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD230	Phase 1
0.6968	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD2344	Approved
0.6957	Remote Similarity	NPD7236	Approved
0.6954	Remote Similarity	NPD7054	Approved
0.6954	Remote Similarity	NPD2798	Approved
0.6947	Remote Similarity	NPD8151	Discontinued
0.6939	Remote Similarity	NPD3019	Approved
0.6939	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD3750	Approved
0.6937	Remote Similarity	NPD7003	Approved
0.6937	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7411	Suspended
0.6923	Remote Similarity	NPD6651	Approved
0.6914	Remote Similarity	NPD7472	Approved
0.6909	Remote Similarity	NPD7458	Discontinued
0.6903	Remote Similarity	NPD4060	Phase 1
0.6899	Remote Similarity	NPD6099	Approved
0.6899	Remote Similarity	NPD6100	Approved
0.6887	Remote Similarity	NPD1164	Approved
0.6886	Remote Similarity	NPD37	Approved
0.6868	Remote Similarity	NPD5968	Phase 3
0.6864	Remote Similarity	NPD7768	Phase 2
0.6851	Remote Similarity	NPD6836	Approved
0.6848	Remote Similarity	NPD7239	Suspended
0.6842	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD8368	Discontinued
0.6824	Remote Similarity	NPD3749	Approved
0.6818	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD1247	Approved
0.68	Remote Similarity	NPD7799	Discontinued
0.6798	Remote Similarity	NPD5032	Approved
0.6792	Remote Similarity	NPD1551	Phase 2
0.6791	Remote Similarity	NPD4914	Approved
0.679	Remote Similarity	NPD2309	Approved
0.6784	Remote Similarity	NPD6234	Discontinued
0.6784	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3094	Phase 2
0.6774	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.677	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4966	Approved
0.6765	Remote Similarity	NPD4965	Approved
0.6765	Remote Similarity	NPD4967	Phase 2
0.6763	Remote Similarity	NPD1237	Approved
0.6759	Remote Similarity	NPD5951	Approved
0.6757	Remote Similarity	NPD1651	Approved
0.675	Remote Similarity	NPD5763	Approved
0.675	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5762	Approved
0.6746	Remote Similarity	NPD1465	Phase 2
0.6746	Remote Similarity	NPD5760	Phase 2
0.6746	Remote Similarity	NPD5761	Phase 2
0.6736	Remote Similarity	NPD7635	Approved
0.6733	Remote Similarity	NPD3092	Approved
0.6733	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD6663	Approved
0.6727	Remote Similarity	NPD6273	Approved
0.6724	Remote Similarity	NPD3926	Phase 2
0.6722	Remote Similarity	NPD8407	Phase 2
0.672	Remote Similarity	NPD4386	Approved
0.672	Remote Similarity	NPD4387	Approved
0.6711	Remote Similarity	NPD4626	Approved
0.6711	Remote Similarity	NPD1283	Approved
0.671	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7177	Discontinued
0.669	Remote Similarity	NPD4869	Clinical (unspecified phase)

Structure

NPC29932 OpenBabel07101719242D 22 24 0 0 1 0 0 0 0 0999 V2000 2.8569 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 6 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 1 1 1 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10267010
ChEMBL	CHEMBL1224809
ZINC

Physicochemical Properties

Molecular Weight:	304.09
ALogP:	-1.5582
MLogP:	2.56
XLogP:	0.201
# Rotatable Bonds:	6
Polar Surface Area:	104.06
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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