NPASS Natural Product

Natural Product: NPC471801

Natural Product ID:	NPC471801
Common Name:	Spiromastixone B
IUPAC Name:	8-chloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
Synonyms:
Molecular Formula:	C19H19ClO5
Standard InCHIKey:	ZFPNAMICEQXOOZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H19ClO5/c1-3-5-10-7-11(21)8-15-18(10)24-14-9-13(22)17(20)12(6-4-2)16(14)19(23)25-15/h7-9,21-22H,3-6H2,1-2H3
Canonical SMILES:	CCCc1cc(O)cc2c1Oc1cc(O)c(c(c1C(=O)O2)CCC)Cl
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
NPO33095	spiromastix sp. mccc 3a00308	Species	NA	Eukaryota	isolated from the deep-sea sediment	South Atlantic Ocean (GPS 13.7501 W, 15.1668 S) at a depth of 2869 m	2011-JUN	PMID[24571273]

Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8	ug/ml	17696332
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8	ug/ml	19481948
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128	ug/ml	11859011
NPT1261	Organism	Bacillus thuringiensis	Bacillus thuringiensis	MIC	=	4	ug/ml	19615910

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 NPC471801 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	362
0.1-0.2	1633
0.2-0.3	3960
0.3-0.4	8629
0.4-0.5	3830
0.5-0.6	3494
0.6-0.7	5175
0.7-0.8	3667
0.8-0.85	105
0.85-0.9	12
0.9-0.95	17
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9649	High Similarity	NPC471804
0.9649	High Similarity	NPC471803
0.9649	High Similarity	NPC471812
0.9583	High Similarity	NPC471802
0.9538	High Similarity	NPC471807
0.948	High Similarity	NPC471805
0.948	High Similarity	NPC471813
0.9429	High Similarity	NPC214901
0.9425	High Similarity	NPC471806
0.9425	High Similarity	NPC471810
0.9371	High Similarity	NPC220369
0.9368	High Similarity	NPC121100
0.9294	High Similarity	NPC108278
0.9148	High Similarity	NPC39409
0.9138	High Similarity	NPC471808
0.9138	High Similarity	NPC471814
0.9111	High Similarity	NPC154720
0.9086	High Similarity	NPC471809
0.9086	High Similarity	NPC471811
0.9029	High Similarity	NPC195675
0.9006	High Similarity	NPC188618
0.9	High Similarity	NPC198163
0.8909	High Similarity	NPC471800
0.88	High Similarity	NPC28160
0.875	High Similarity	NPC238381
0.8743	High Similarity	NPC175804
0.8689	High Similarity	NPC193676
0.8647	High Similarity	NPC303565
0.8596	High Similarity	NPC93739
0.8547	High Similarity	NPC300984
0.8547	High Similarity	NPC284007
0.8547	High Similarity	NPC156082
0.8523	High Similarity	NPC470422
0.8506	High Similarity	NPC472032
0.8497	Intermediate Similarity	NPC112981
0.8497	Intermediate Similarity	NPC267153
0.8497	Intermediate Similarity	NPC8070
0.8448	Intermediate Similarity	NPC20216
0.8427	Intermediate Similarity	NPC45072
0.8421	Intermediate Similarity	NPC83763
0.8421	Intermediate Similarity	NPC168616
0.8412	Intermediate Similarity	NPC54928
0.84	Intermediate Similarity	NPC272485
0.84	Intermediate Similarity	NPC292788
0.8372	Intermediate Similarity	NPC200594
0.8343	Intermediate Similarity	NPC289968
0.8333	Intermediate Similarity	NPC474350
0.8324	Intermediate Similarity	NPC298401
0.8305	Intermediate Similarity	NPC17219
0.8305	Intermediate Similarity	NPC20543
0.8305	Intermediate Similarity	NPC239440
0.8305	Intermediate Similarity	NPC246716
0.8286	Intermediate Similarity	NPC173352
0.8286	Intermediate Similarity	NPC58653
0.8276	Intermediate Similarity	NPC473696
0.8276	Intermediate Similarity	NPC8300
0.8276	Intermediate Similarity	NPC474096
0.8258	Intermediate Similarity	NPC474857
0.8249	Intermediate Similarity	NPC26568
0.8239	Intermediate Similarity	NPC28669
0.8229	Intermediate Similarity	NPC234004
0.8229	Intermediate Similarity	NPC470081
0.8218	Intermediate Similarity	NPC472405
0.8216	Intermediate Similarity	NPC470100
0.8216	Intermediate Similarity	NPC470099
0.8212	Intermediate Similarity	NPC181523
0.8202	Intermediate Similarity	NPC10576
0.8202	Intermediate Similarity	NPC277865
0.8202	Intermediate Similarity	NPC1827
0.8198	Intermediate Similarity	NPC274730
0.8198	Intermediate Similarity	NPC472456
0.8193	Intermediate Similarity	NPC66404
0.8193	Intermediate Similarity	NPC95123
0.8182	Intermediate Similarity	NPC105648
0.8182	Intermediate Similarity	NPC85057
0.8182	Intermediate Similarity	NPC130920
0.8167	Intermediate Similarity	NPC477568
0.8167	Intermediate Similarity	NPC139350
0.8167	Intermediate Similarity	NPC264922
0.8167	Intermediate Similarity	NPC289147
0.8166	Intermediate Similarity	NPC328119
0.815	Intermediate Similarity	NPC300727
0.815	Intermediate Similarity	NPC165977
0.815	Intermediate Similarity	NPC472404
0.815	Intermediate Similarity	NPC241904
0.815	Intermediate Similarity	NPC217677
0.8146	Intermediate Similarity	NPC99613
0.8146	Intermediate Similarity	NPC49487
0.8144	Intermediate Similarity	NPC29577
0.8144	Intermediate Similarity	NPC134621
0.814	Intermediate Similarity	NPC20541
0.8136	Intermediate Similarity	NPC474061
0.8136	Intermediate Similarity	NPC29160
0.8128	Intermediate Similarity	NPC221185
0.8121	Intermediate Similarity	NPC220106
0.8103	Intermediate Similarity	NPC476242
0.8103	Intermediate Similarity	NPC100123
0.8101	Intermediate Similarity	NPC109827
0.8101	Intermediate Similarity	NPC124470
0.8095	Intermediate Similarity	NPC237208
0.809	Intermediate Similarity	NPC234331
0.8085	Intermediate Similarity	NPC247104
0.8081	Intermediate Similarity	NPC475895
0.8081	Intermediate Similarity	NPC89474
0.807	Intermediate Similarity	NPC204350
0.807	Intermediate Similarity	NPC208043
0.807	Intermediate Similarity	NPC308451
0.807	Intermediate Similarity	NPC226973
0.8057	Intermediate Similarity	NPC320359
0.8057	Intermediate Similarity	NPC228785
0.8057	Intermediate Similarity	NPC475886
0.8057	Intermediate Similarity	NPC200746
0.8057	Intermediate Similarity	NPC474287
0.8057	Intermediate Similarity	NPC14353
0.8057	Intermediate Similarity	NPC56085
0.8056	Intermediate Similarity	NPC158226
0.8047	Intermediate Similarity	NPC62536
0.8047	Intermediate Similarity	NPC12305
0.8047	Intermediate Similarity	NPC33265
0.8046	Intermediate Similarity	NPC108456
0.8045	Intermediate Similarity	NPC163130
0.8045	Intermediate Similarity	NPC165979
0.8042	Intermediate Similarity	NPC48822
0.8034	Intermediate Similarity	NPC472452
0.8033	Intermediate Similarity	NPC113446
0.8012	Intermediate Similarity	NPC306821
0.8011	Intermediate Similarity	NPC66288
0.8011	Intermediate Similarity	NPC474187
0.8011	Intermediate Similarity	NPC474186
0.8011	Intermediate Similarity	NPC475883
0.8011	Intermediate Similarity	NPC40491
0.8011	Intermediate Similarity	NPC278052
0.8011	Intermediate Similarity	NPC474499
0.8011	Intermediate Similarity	NPC61010
0.8011	Intermediate Similarity	NPC474351
0.8	Intermediate Similarity	NPC99937
0.8	Intermediate Similarity	NPC195202
0.8	Intermediate Similarity	NPC105415
0.8	Intermediate Similarity	NPC107283
0.7989	Intermediate Similarity	NPC151292
0.7989	Intermediate Similarity	NPC227062
0.7989	Intermediate Similarity	NPC142339
0.7978	Intermediate Similarity	NPC68850
0.7977	Intermediate Similarity	NPC69394
0.7977	Intermediate Similarity	NPC176775
0.7977	Intermediate Similarity	NPC472915
0.7977	Intermediate Similarity	NPC47781
0.7977	Intermediate Similarity	NPC183878
0.7977	Intermediate Similarity	NPC250822
0.7977	Intermediate Similarity	NPC274327
0.7977	Intermediate Similarity	NPC75279
0.7977	Intermediate Similarity	NPC276409
0.7977	Intermediate Similarity	NPC86485
0.7977	Intermediate Similarity	NPC145379
0.7977	Intermediate Similarity	NPC22519
0.7977	Intermediate Similarity	NPC255350
0.7977	Intermediate Similarity	NPC280937
0.7977	Intermediate Similarity	NPC246204
0.7977	Intermediate Similarity	NPC231018
0.7977	Intermediate Similarity	NPC160951
0.7966	Intermediate Similarity	NPC25152
0.7966	Intermediate Similarity	NPC229632
0.7965	Intermediate Similarity	NPC202157
0.7965	Intermediate Similarity	NPC117579
0.7965	Intermediate Similarity	NPC474663
0.7957	Intermediate Similarity	NPC470103
0.7957	Intermediate Similarity	NPC191606
0.7955	Intermediate Similarity	NPC47623
0.7955	Intermediate Similarity	NPC139036
0.7953	Intermediate Similarity	NPC177298
0.7953	Intermediate Similarity	NPC106334
0.7953	Intermediate Similarity	NPC6923
0.7953	Intermediate Similarity	NPC48479
0.7953	Intermediate Similarity	NPC233267
0.7953	Intermediate Similarity	NPC291049
0.7953	Intermediate Similarity	NPC285527
0.7943	Intermediate Similarity	NPC181960
0.7943	Intermediate Similarity	NPC469584
0.7943	Intermediate Similarity	NPC236796
0.7941	Intermediate Similarity	NPC477569
0.7941	Intermediate Similarity	NPC12200
0.7941	Intermediate Similarity	NPC93034
0.7941	Intermediate Similarity	NPC119660
0.7935	Intermediate Similarity	NPC329161
0.7935	Intermediate Similarity	NPC240887
0.7935	Intermediate Similarity	NPC470091
0.7931	Intermediate Similarity	NPC227325
0.7931	Intermediate Similarity	NPC128863
0.7931	Intermediate Similarity	NPC4455
0.7931	Intermediate Similarity	NPC256612
0.7931	Intermediate Similarity	NPC201136
0.7931	Intermediate Similarity	NPC2476
0.7931	Intermediate Similarity	NPC20830
0.7931	Intermediate Similarity	NPC183597
0.7931	Intermediate Similarity	NPC16082
0.7931	Intermediate Similarity	NPC167815
0.7931	Intermediate Similarity	NPC280339
0.7931	Intermediate Similarity	NPC92659
0.7931	Intermediate Similarity	NPC208197
0.7931	Intermediate Similarity	NPC472909

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471801 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	374
0.1-0.2	1038
0.2-0.3	2016
0.3-0.4	2772
0.4-0.5	1746
0.5-0.6	868
0.6-0.7	285
0.7-0.8	62
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
0.7977	Intermediate Similarity	NPD2801	Approved
0.7778	Intermediate Similarity	NPD2403	Approved
0.7778	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD6232	Discontinued
0.7747	Intermediate Similarity	NPD5844	Phase 1
0.7727	Intermediate Similarity	NPD3817	Phase 2
0.7714	Intermediate Similarity	NPD1934	Approved
0.7688	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD1465	Phase 2
0.7661	Intermediate Similarity	NPD1511	Approved
0.7637	Intermediate Similarity	NPD7473	Discontinued
0.7584	Intermediate Similarity	NPD3882	Suspended
0.7572	Intermediate Similarity	NPD1512	Approved
0.7571	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7819	Suspended
0.7391	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6166	Phase 2
0.7391	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7054	Approved
0.7363	Intermediate Similarity	NPD5494	Approved
0.7356	Intermediate Similarity	NPD6799	Approved
0.7326	Intermediate Similarity	NPD7472	Approved
0.7326	Intermediate Similarity	NPD7074	Phase 3
0.7321	Intermediate Similarity	NPD447	Suspended
0.7314	Intermediate Similarity	NPD2534	Approved
0.7314	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD2533	Approved
0.7314	Intermediate Similarity	NPD2532	Approved
0.7312	Intermediate Similarity	NPD3818	Discontinued
0.7283	Intermediate Similarity	NPD3750	Approved
0.7253	Intermediate Similarity	NPD3749	Approved
0.7253	Intermediate Similarity	NPD7075	Discontinued
0.7251	Intermediate Similarity	NPD2935	Discontinued
0.7211	Intermediate Similarity	NPD7808	Phase 3
0.7207	Intermediate Similarity	NPD6599	Discontinued
0.7196	Intermediate Similarity	NPD6797	Phase 2
0.7182	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7251	Discontinued
0.7143	Intermediate Similarity	NPD5402	Approved
0.7135	Intermediate Similarity	NPD6959	Discontinued
0.712	Intermediate Similarity	NPD919	Approved
0.711	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD7411	Suspended
0.7069	Intermediate Similarity	NPD1549	Phase 2
0.7065	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1240	Approved
0.7056	Intermediate Similarity	NPD3226	Approved
0.7052	Intermediate Similarity	NPD1551	Phase 2
0.7043	Intermediate Similarity	NPD7199	Phase 2
0.7041	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6801	Discontinued
0.7022	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4360	Phase 2
0.702	Intermediate Similarity	NPD4363	Phase 3
0.7018	Intermediate Similarity	NPD230	Phase 1
0.7017	Intermediate Similarity	NPD4380	Phase 2
0.7011	Intermediate Similarity	NPD7768	Phase 2
0.6994	Remote Similarity	NPD1510	Phase 2
0.6994	Remote Similarity	NPD3748	Approved
0.6994	Remote Similarity	NPD2799	Discontinued
0.699	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1607	Approved
0.6968	Remote Similarity	NPD3926	Phase 2
0.6968	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2796	Approved
0.6952	Remote Similarity	NPD1247	Approved
0.6949	Remote Similarity	NPD2354	Approved
0.6946	Remote Similarity	NPD1203	Approved
0.6944	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.694	Remote Similarity	NPD37	Approved
0.6935	Remote Similarity	NPD6234	Discontinued
0.6932	Remote Similarity	NPD2800	Approved
0.6932	Remote Similarity	NPD1243	Approved
0.6931	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD1184	Approved
0.6919	Remote Similarity	NPD4966	Approved
0.6919	Remote Similarity	NPD4965	Approved
0.6919	Remote Similarity	NPD4967	Phase 2
0.69	Remote Similarity	NPD4361	Phase 2
0.69	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD4628	Phase 3
0.6885	Remote Similarity	NPD958	Approved
0.6872	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.686	Remote Similarity	NPD943	Approved
0.6851	Remote Similarity	NPD5403	Approved
0.6833	Remote Similarity	NPD1578	Phase 2
0.6831	Remote Similarity	NPD4972	Discontinued
0.6825	Remote Similarity	NPD5711	Approved
0.6825	Remote Similarity	NPD5710	Approved
0.6823	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1933	Approved
0.6818	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD2353	Approved
0.6818	Remote Similarity	NPD2346	Discontinued
0.6813	Remote Similarity	NPD957	Approved
0.6813	Remote Similarity	NPD1653	Approved
0.6804	Remote Similarity	NPD6559	Discontinued
0.6798	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD9717	Approved
0.6765	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD454	Approved
0.6761	Remote Similarity	NPD6100	Approved
0.6761	Remote Similarity	NPD6099	Approved
0.676	Remote Similarity	NPD3887	Approved
0.6758	Remote Similarity	NPD920	Approved
0.675	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.674	Remote Similarity	NPD5401	Approved
0.6725	Remote Similarity	NPD6832	Phase 2
0.6725	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD422	Phase 1
0.6705	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD5242	Approved
0.6685	Remote Similarity	NPD7390	Discontinued
0.6684	Remote Similarity	NPD7228	Approved
0.6684	Remote Similarity	NPD3751	Discontinued
0.6684	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1608	Approved
0.6667	Remote Similarity	NPD5953	Discontinued
0.6667	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD7286	Phase 2
0.6649	Remote Similarity	NPD3787	Discontinued
0.6648	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2797	Approved
0.6647	Remote Similarity	NPD3268	Approved
0.6647	Remote Similarity	NPD411	Approved
0.663	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD2344	Approved
0.6601	Remote Similarity	NPD6312	Discontinued
0.6596	Remote Similarity	NPD5353	Approved
0.6596	Remote Similarity	NPD4288	Approved
0.6592	Remote Similarity	NPD4534	Discontinued
0.659	Remote Similarity	NPD3027	Phase 3
0.6575	Remote Similarity	NPD6190	Approved
0.6571	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD1613	Approved
0.6568	Remote Similarity	NPD9269	Phase 2
0.6562	Remote Similarity	NPD7229	Phase 3
0.6552	Remote Similarity	NPD2313	Discontinued
0.6527	Remote Similarity	NPD9268	Approved
0.6526	Remote Similarity	NPD7783	Phase 2
0.6526	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD6386	Approved
0.6524	Remote Similarity	NPD6385	Approved
0.6517	Remote Similarity	NPD4308	Phase 3
0.6515	Remote Similarity	NPD7549	Discontinued
0.65	Remote Similarity	NPD5958	Discontinued
0.6497	Remote Similarity	NPD6651	Approved
0.6491	Remote Similarity	NPD3225	Approved
0.6488	Remote Similarity	NPD17	Approved
0.6485	Remote Similarity	NPD4287	Approved
0.6484	Remote Similarity	NPD2309	Approved
0.6482	Remote Similarity	NPD8312	Approved
0.6482	Remote Similarity	NPD8313	Approved
0.648	Remote Similarity	NPD5408	Approved
0.648	Remote Similarity	NPD5404	Approved
0.648	Remote Similarity	NPD5405	Approved
0.648	Remote Similarity	NPD5406	Approved
0.6477	Remote Similarity	NPD4060	Phase 1
0.6471	Remote Similarity	NPD1481	Phase 2
0.6468	Remote Similarity	NPD8434	Phase 2
0.6467	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD7685	Pre-registration
0.6457	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD1296	Phase 2
0.6457	Remote Similarity	NPD3764	Approved
0.6432	Remote Similarity	NPD8151	Discontinued
0.6432	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7435	Discontinued
0.6425	Remote Similarity	NPD7033	Discontinued
0.6425	Remote Similarity	NPD8127	Discontinued
0.642	Remote Similarity	NPD6233	Phase 2
0.6417	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD1535	Discovery
0.64	Remote Similarity	NPD4625	Phase 3
0.6389	Remote Similarity	NPD4477	Approved
0.6389	Remote Similarity	NPD4476	Approved
0.6389	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD8150	Discontinued
0.6382	Remote Similarity	NPD7038	Approved
0.6382	Remote Similarity	NPD7039	Approved
0.6382	Remote Similarity	NPD7240	Approved
0.6379	Remote Similarity	NPD9494	Approved
0.6369	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD4536	Approved
0.6369	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD4538	Approved
0.6364	Remote Similarity	NPD6777	Approved
0.6364	Remote Similarity	NPD6779	Approved

Structure

NPC471801 OpenBabel07101719242D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0842 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 1.8003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 3.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	90670407
ChEMBL	CHEMBL3234392
ZINC

Physicochemical Properties

Molecular Weight:	362.09
ALogP:	-0.7701
MLogP:	2.89
XLogP:	5.002
# Rotatable Bonds:	9
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

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