NPASS Natural Product

Natural Product: NPC220369

Natural Product ID:	NPC220369
Common Name:	8-Chloro-9-Hydroxy-3-Methoxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-10-Carbaldehyde
IUPAC Name:	8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Synonyms:	NSC-646008
Molecular Formula:	C18H15ClO6
Standard InCHIKey:	LVGKNESDSKGROR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3
Canonical SMILES:	COc1cc(C)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(c(c1C)Cl)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1949	Pseudoconyza viscosa	Species	Asteraceae	Eukaryota	UNPD*
NPO18334	Phyllactis pulvinata	Species	Actiniidae	Eukaryota	UNPD*
NPO25135	Marchantia berteroana	Species	Marchantiaceae	Eukaryota	UNPD*
NPO24816	Anaphalis contorta	Species	Asteraceae	Eukaryota	UNPD*
NPO24724	Solanum aculeastrum	Species	Solanaceae	Eukaryota	UNPD*
NPO24412	Solidago racemosa	Species	Asteraceae	Eukaryota	UNPD*
NPO25036	Tylophora kerrii	Species	Apocynaceae	Eukaryota	UNPD*
NPO12127	Parmelia saxatilis	Species	Parmeliaceae	Eukaryota	TCMID*
NPO7412	Eriolarynx lorentzii	Species	Solanaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	52
IC50	6
Others	2

Activity Type	# Activity
Cell Line	52
Individual Protein	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	2100	nM	15006380
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	99.3	%	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	93.8	%	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	2200	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	2700	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	1600	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	12800	nM	9083483
NPT368	Cell Line	SN12C	Homo sapiens	GI50		21777.1	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		14723.13	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		14689.26	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		11194.38	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		9015.71	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		60117.37	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		12218	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		18535.32	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		15523.87	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		13899.53	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		9794.9	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		1625.55	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		20323.57	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		6412.1	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		10162.49	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		19142.56	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		27669.42	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		14859.36	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		29040.23	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		14256.08	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		31768.74	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		22438.82	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		15381.55	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		18365.38	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		21478.3	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		12302.69	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		14028.14	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		15958.79	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		22646.44	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		19453.6	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		12793.81	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		14256.08	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		20796.97	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		9660.51	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		10256.52	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		13899.53	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		11803.21	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		23442.29	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		17378.01	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		15667.51	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		52239.62	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		10000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		24154.61	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		15452.54	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		10399.2	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		13243.42	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		19998.62	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		11614.49	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		9183.33	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		20417.38	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		23227.37	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		29241.52	nM	PubChem BioAssay data set

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 NPC220369 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	381
0.1-0.2	1709
0.2-0.3	3719
0.3-0.4	8350
0.4-0.5	4381
0.5-0.6	3501
0.6-0.7	5353
0.7-0.8	3372
0.8-0.85	76
0.85-0.9	38
0.9-0.95	6
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9943	High Similarity	NPC214901
0.9611	High Similarity	NPC154720
0.95	High Similarity	NPC198163
0.9371	High Similarity	NPC471801
0.918	High Similarity	NPC193676
0.9061	High Similarity	NPC471804
0.9061	High Similarity	NPC471803
0.9061	High Similarity	NPC471812
0.9011	High Similarity	NPC121100
0.8989	High Similarity	NPC471802
0.8962	High Similarity	NPC471810
0.8962	High Similarity	NPC471806
0.8962	High Similarity	NPC471807
0.8933	High Similarity	NPC108278
0.8914	High Similarity	NPC272485
0.8914	High Similarity	NPC292788
0.8907	High Similarity	NPC471805
0.8907	High Similarity	NPC471813
0.8864	High Similarity	NPC26568
0.8814	High Similarity	NPC239440
0.8814	High Similarity	NPC20543
0.8814	High Similarity	NPC1827
0.8814	High Similarity	NPC10576
0.8814	High Similarity	NPC246716
0.8764	High Similarity	NPC188618
0.8743	High Similarity	NPC156082
0.8715	High Similarity	NPC181523
0.8703	High Similarity	NPC39409
0.8693	High Similarity	NPC112981
0.8689	High Similarity	NPC195675
0.8667	High Similarity	NPC289147
0.8667	High Similarity	NPC139350
0.8644	High Similarity	NPC20216
0.8641	High Similarity	NPC471811
0.8641	High Similarity	NPC471809
0.8619	High Similarity	NPC45072
0.8587	High Similarity	NPC471808
0.8587	High Similarity	NPC471814
0.8571	High Similarity	NPC28160
0.8564	High Similarity	NPC477568
0.8556	High Similarity	NPC474857
0.8525	High Similarity	NPC113446
0.8525	High Similarity	NPC470091
0.8525	High Similarity	NPC240887
0.8525	High Similarity	NPC329161
0.8508	High Similarity	NPC470422
0.85	High Similarity	NPC17219
0.8462	Intermediate Similarity	NPC264922
0.8415	Intermediate Similarity	NPC175804
0.8398	Intermediate Similarity	NPC277865
0.8396	Intermediate Similarity	NPC474499
0.8362	Intermediate Similarity	NPC143050
0.8343	Intermediate Similarity	NPC471800
0.8333	Intermediate Similarity	NPC29160
0.8316	Intermediate Similarity	NPC221185
0.8305	Intermediate Similarity	NPC83763
0.8305	Intermediate Similarity	NPC168616
0.8305	Intermediate Similarity	NPC238381
0.8297	Intermediate Similarity	NPC109827
0.8297	Intermediate Similarity	NPC124470
0.8287	Intermediate Similarity	NPC234331
0.8287	Intermediate Similarity	NPC472032
0.8278	Intermediate Similarity	NPC267153
0.8272	Intermediate Similarity	NPC247104
0.8268	Intermediate Similarity	NPC93739
0.8242	Intermediate Similarity	NPC49487
0.8242	Intermediate Similarity	NPC99613
0.8242	Intermediate Similarity	NPC165979
0.8242	Intermediate Similarity	NPC163130
0.8239	Intermediate Similarity	NPC89625
0.8239	Intermediate Similarity	NPC149618
0.8222	Intermediate Similarity	NPC300984
0.8222	Intermediate Similarity	NPC284007
0.8222	Intermediate Similarity	NPC474350
0.8212	Intermediate Similarity	NPC303565
0.8211	Intermediate Similarity	NPC470099
0.8211	Intermediate Similarity	NPC470100
0.8191	Intermediate Similarity	NPC99937
0.8177	Intermediate Similarity	NPC8070
0.8167	Intermediate Similarity	NPC474096
0.8156	Intermediate Similarity	NPC200594
0.8152	Intermediate Similarity	NPC158226
0.8148	Intermediate Similarity	NPC191606
0.8125	Intermediate Similarity	NPC273483
0.8122	Intermediate Similarity	NPC197168
0.8122	Intermediate Similarity	NPC234004
0.8122	Intermediate Similarity	NPC470081
0.8111	Intermediate Similarity	NPC66288
0.8111	Intermediate Similarity	NPC298401
0.809	Intermediate Similarity	NPC472456
0.8085	Intermediate Similarity	NPC151292
0.8077	Intermediate Similarity	NPC58653
0.8077	Intermediate Similarity	NPC25361
0.8077	Intermediate Similarity	NPC173352
0.8068	Intermediate Similarity	NPC133856
0.8066	Intermediate Similarity	NPC8300
0.8066	Intermediate Similarity	NPC473696
0.8066	Intermediate Similarity	NPC294965
0.8063	Intermediate Similarity	NPC313386
0.8063	Intermediate Similarity	NPC316091
0.8061	Intermediate Similarity	NPC108744
0.8057	Intermediate Similarity	NPC233267
0.8057	Intermediate Similarity	NPC291049
0.8056	Intermediate Similarity	NPC475886
0.8056	Intermediate Similarity	NPC474287
0.8056	Intermediate Similarity	NPC47623
0.8045	Intermediate Similarity	NPC165977
0.8045	Intermediate Similarity	NPC217677
0.8041	Intermediate Similarity	NPC48822
0.8033	Intermediate Similarity	NPC28669
0.8033	Intermediate Similarity	NPC472452
0.8022	Intermediate Similarity	NPC236132
0.8022	Intermediate Similarity	NPC270837
0.8011	Intermediate Similarity	NPC474187
0.8011	Intermediate Similarity	NPC472405
0.8011	Intermediate Similarity	NPC475883
0.8011	Intermediate Similarity	NPC474186
0.8011	Intermediate Similarity	NPC474351
0.8	Intermediate Similarity	NPC105415
0.8	Intermediate Similarity	NPC470565
0.8	Intermediate Similarity	NPC313541
0.8	Intermediate Similarity	NPC45846
0.8	Intermediate Similarity	NPC470562
0.7989	Intermediate Similarity	NPC54928
0.7978	Intermediate Similarity	NPC68850
0.7978	Intermediate Similarity	NPC130920
0.7978	Intermediate Similarity	NPC85057
0.7967	Intermediate Similarity	NPC144843
0.7967	Intermediate Similarity	NPC108767
0.7966	Intermediate Similarity	NPC204350
0.7958	Intermediate Similarity	NPC470103
0.7957	Intermediate Similarity	NPC470560
0.7956	Intermediate Similarity	NPC228785
0.7956	Intermediate Similarity	NPC14353
0.7956	Intermediate Similarity	NPC56085
0.7944	Intermediate Similarity	NPC472404
0.7943	Intermediate Similarity	NPC477569
0.7937	Intermediate Similarity	NPC306240
0.7935	Intermediate Similarity	NPC474061
0.7933	Intermediate Similarity	NPC20541
0.7923	Intermediate Similarity	NPC7483
0.7921	Intermediate Similarity	NPC199773
0.7921	Intermediate Similarity	NPC289968
0.7921	Intermediate Similarity	NPC175978
0.7912	Intermediate Similarity	NPC278052
0.7912	Intermediate Similarity	NPC61010
0.7912	Intermediate Similarity	NPC40491
0.7903	Intermediate Similarity	NPC107283
0.7901	Intermediate Similarity	NPC100123
0.7901	Intermediate Similarity	NPC85121
0.7889	Intermediate Similarity	NPC280497
0.7889	Intermediate Similarity	NPC227062
0.7889	Intermediate Similarity	NPC146211
0.788	Intermediate Similarity	NPC326520
0.7877	Intermediate Similarity	NPC475895
0.7869	Intermediate Similarity	NPC245122
0.7869	Intermediate Similarity	NPC229632
0.7857	Intermediate Similarity	NPC299436
0.7857	Intermediate Similarity	NPC320359
0.7857	Intermediate Similarity	NPC292415
0.7857	Intermediate Similarity	NPC84571
0.7857	Intermediate Similarity	NPC36217
0.7857	Intermediate Similarity	NPC119224
0.7853	Intermediate Similarity	NPC477566
0.7853	Intermediate Similarity	NPC477567
0.7845	Intermediate Similarity	NPC300727
0.7845	Intermediate Similarity	NPC108456
0.7845	Intermediate Similarity	NPC241904
0.7845	Intermediate Similarity	NPC223787
0.7838	Intermediate Similarity	NPC43319
0.7838	Intermediate Similarity	NPC37870
0.7838	Intermediate Similarity	NPC272502
0.7838	Intermediate Similarity	NPC170245
0.7829	Intermediate Similarity	NPC134621
0.7826	Intermediate Similarity	NPC470563
0.7826	Intermediate Similarity	NPC236521
0.7826	Intermediate Similarity	NPC477689
0.7826	Intermediate Similarity	NPC248638
0.7826	Intermediate Similarity	NPC220313
0.7826	Intermediate Similarity	NPC101769
0.7826	Intermediate Similarity	NPC152659
0.7821	Intermediate Similarity	NPC217447
0.7819	Intermediate Similarity	NPC233956
0.7814	Intermediate Similarity	NPC349525
0.7814	Intermediate Similarity	NPC473106
0.7814	Intermediate Similarity	NPC311740
0.7814	Intermediate Similarity	NPC103201
0.7809	Intermediate Similarity	NPC213382
0.7809	Intermediate Similarity	NPC225129
0.7809	Intermediate Similarity	NPC119929
0.7809	Intermediate Similarity	NPC164527
0.7802	Intermediate Similarity	NPC476242
0.7797	Intermediate Similarity	NPC5537
0.7796	Intermediate Similarity	NPC474024
0.7796	Intermediate Similarity	NPC117854
0.7796	Intermediate Similarity	NPC218226
0.7796	Intermediate Similarity	NPC6588
0.7796	Intermediate Similarity	NPC477154
0.779	Intermediate Similarity	NPC142339
0.779	Intermediate Similarity	NPC197751

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC220369 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	394
0.1-0.2	1076
0.2-0.3	2115
0.3-0.4	2743
0.4-0.5	1706
0.5-0.6	791
0.6-0.7	277
0.7-0.8	59
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
0.7946	Intermediate Similarity	NPD5844	Phase 1
0.7869	Intermediate Similarity	NPD6232	Discontinued
0.7742	Intermediate Similarity	NPD7473	Discontinued
0.7624	Intermediate Similarity	NPD1934	Approved
0.7594	Intermediate Similarity	NPD2403	Approved
0.7582	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD2801	Approved
0.7528	Intermediate Similarity	NPD2533	Approved
0.7528	Intermediate Similarity	NPD2534	Approved
0.7528	Intermediate Similarity	NPD2532	Approved
0.7486	Intermediate Similarity	NPD7819	Suspended
0.7486	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD3817	Phase 2
0.7419	Intermediate Similarity	NPD919	Approved
0.7391	Intermediate Similarity	NPD1465	Phase 2
0.7386	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.738	Intermediate Similarity	NPD5494	Approved
0.734	Intermediate Similarity	NPD1247	Approved
0.734	Intermediate Similarity	NPD6959	Discontinued
0.7312	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD3882	Suspended
0.7308	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1511	Approved
0.7273	Intermediate Similarity	NPD7075	Discontinued
0.7273	Intermediate Similarity	NPD1551	Phase 2
0.7268	Intermediate Similarity	NPD3226	Approved
0.7238	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD6599	Discontinued
0.7225	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD6166	Phase 2
0.7204	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD1512	Approved
0.7189	Intermediate Similarity	NPD7411	Suspended
0.7186	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD6559	Discontinued
0.7175	Intermediate Similarity	NPD2935	Discontinued
0.7165	Intermediate Similarity	NPD7074	Phase 3
0.715	Intermediate Similarity	NPD3818	Discontinued
0.7113	Intermediate Similarity	NPD7054	Approved
0.7088	Intermediate Similarity	NPD6799	Approved
0.7077	Intermediate Similarity	NPD7472	Approved
0.7074	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD920	Approved
0.7059	Intermediate Similarity	NPD6801	Discontinued
0.7047	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4360	Phase 2
0.7044	Intermediate Similarity	NPD4363	Phase 3
0.7043	Intermediate Similarity	NPD4380	Phase 2
0.7039	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7768	Phase 2
0.7031	Intermediate Similarity	NPD5711	Approved
0.7031	Intermediate Similarity	NPD5710	Approved
0.7017	Intermediate Similarity	NPD3750	Approved
0.7006	Intermediate Similarity	NPD1607	Approved
0.7	Intermediate Similarity	NPD1549	Phase 2
0.7	Intermediate Similarity	NPD3749	Approved
0.697	Remote Similarity	NPD7808	Phase 3
0.6968	Remote Similarity	NPD37	Approved
0.6963	Remote Similarity	NPD6234	Discontinued
0.6957	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1578	Phase 2
0.6954	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6797	Phase 2
0.6949	Remote Similarity	NPD447	Suspended
0.6947	Remote Similarity	NPD4965	Approved
0.6947	Remote Similarity	NPD4967	Phase 2
0.6947	Remote Similarity	NPD4966	Approved
0.6946	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD2346	Discontinued
0.694	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD4361	Phase 2
0.6927	Remote Similarity	NPD1510	Phase 2
0.6923	Remote Similarity	NPD4628	Phase 3
0.6919	Remote Similarity	NPD7251	Discontinued
0.6911	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD5402	Approved
0.6893	Remote Similarity	NPD1240	Approved
0.6891	Remote Similarity	NPD7199	Phase 2
0.6868	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD2800	Approved
0.6868	Remote Similarity	NPD1243	Approved
0.6865	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD230	Phase 1
0.6853	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD2799	Discontinued
0.6833	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD2796	Approved
0.6794	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD8434	Phase 2
0.674	Remote Similarity	NPD3748	Approved
0.6739	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD958	Approved
0.6735	Remote Similarity	NPD3926	Phase 2
0.672	Remote Similarity	NPD7390	Discontinued
0.6717	Remote Similarity	NPD7228	Approved
0.6713	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD7783	Phase 2
0.6703	Remote Similarity	NPD2354	Approved
0.6702	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.67	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.67	Remote Similarity	NPD5953	Discontinued
0.6685	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8312	Approved
0.6683	Remote Similarity	NPD7286	Phase 2
0.6683	Remote Similarity	NPD8313	Approved
0.6667	Remote Similarity	NPD957	Approved
0.6649	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.662	Remote Similarity	NPD8151	Discontinued
0.662	Remote Similarity	NPD7435	Discontinued
0.6618	Remote Similarity	NPD6785	Approved
0.6618	Remote Similarity	NPD6784	Approved
0.6614	Remote Similarity	NPD5403	Approved
0.6613	Remote Similarity	NPD3887	Approved
0.6612	Remote Similarity	NPD6099	Approved
0.6612	Remote Similarity	NPD6100	Approved
0.6611	Remote Similarity	NPD943	Approved
0.661	Remote Similarity	NPD454	Approved
0.6599	Remote Similarity	NPD7229	Phase 3
0.6597	Remote Similarity	NPD4972	Discontinued
0.6596	Remote Similarity	NPD5401	Approved
0.6591	Remote Similarity	NPD1203	Approved
0.6585	Remote Similarity	NPD8150	Discontinued
0.6579	Remote Similarity	NPD1653	Approved
0.6576	Remote Similarity	NPD2353	Approved
0.6576	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD1933	Approved
0.6575	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD1184	Approved
0.6566	Remote Similarity	NPD5242	Approved
0.6557	Remote Similarity	NPD6780	Approved
0.6557	Remote Similarity	NPD6778	Approved
0.6557	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD6779	Approved
0.6557	Remote Similarity	NPD6777	Approved
0.6557	Remote Similarity	NPD6781	Approved
0.6557	Remote Similarity	NPD6782	Approved
0.6557	Remote Similarity	NPD6776	Approved
0.655	Remote Similarity	NPD3751	Discontinued
0.6522	Remote Similarity	NPD5406	Approved
0.6522	Remote Similarity	NPD5408	Approved
0.6522	Remote Similarity	NPD5405	Approved
0.6522	Remote Similarity	NPD5404	Approved
0.6519	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD4060	Phase 1
0.6519	Remote Similarity	NPD1613	Approved
0.6517	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.65	Remote Similarity	NPD411	Approved
0.65	Remote Similarity	NPD2313	Discontinued
0.648	Remote Similarity	NPD6832	Phase 2
0.648	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD7177	Discontinued
0.6467	Remote Similarity	NPD4308	Phase 3
0.6465	Remote Similarity	NPD7698	Approved
0.6465	Remote Similarity	NPD7697	Approved
0.6465	Remote Similarity	NPD8127	Discontinued
0.6465	Remote Similarity	NPD7696	Phase 3
0.6458	Remote Similarity	NPD7458	Discontinued
0.6452	Remote Similarity	NPD4534	Discontinued
0.6448	Remote Similarity	NPD6651	Approved
0.6444	Remote Similarity	NPD3027	Phase 3
0.6444	Remote Similarity	NPD4625	Phase 3
0.6441	Remote Similarity	NPD1283	Approved
0.6438	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD7874	Approved
0.6435	Remote Similarity	NPD7871	Phase 2
0.6435	Remote Similarity	NPD7870	Phase 2
0.6432	Remote Similarity	NPD3787	Discontinued
0.6432	Remote Similarity	NPD4477	Approved
0.6432	Remote Similarity	NPD4476	Approved
0.6425	Remote Similarity	NPD9494	Approved
0.6422	Remote Similarity	NPD7240	Approved
0.642	Remote Similarity	NPD1608	Approved
0.642	Remote Similarity	NPD9717	Approved
0.6413	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD4536	Approved
0.6413	Remote Similarity	NPD4538	Approved
0.6409	Remote Similarity	NPD3268	Approved
0.6398	Remote Similarity	NPD2344	Approved
0.6398	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6312	Discontinued
0.639	Remote Similarity	NPD7549	Discontinued
0.6387	Remote Similarity	NPD6273	Approved
0.6383	Remote Similarity	NPD7003	Approved
0.6378	Remote Similarity	NPD5353	Approved
0.6378	Remote Similarity	NPD4288	Approved
0.6364	Remote Similarity	NPD422	Phase 1
0.6364	Remote Similarity	NPD5958	Discontinued

Structure

CID220369 OpenBabel06191716012D 25 27 0 0 0 0 0 0 0 0999 V2000 1.6479 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.8765 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 4.2459 -0.6235 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 -1.1044 -3.7517 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 1.6479 -0.1235 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 -1.5382 -2.8507 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 -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 -2.5355 -2.7760 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 0.7818 -0.6235 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 -0.9749 -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 -1.6677 -4.5779 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 3.3799 -0.1235 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 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 20 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	162780
ChEMBL	CHEMBL285415
ZINC

Physicochemical Properties

Molecular Weight:	362.06
ALogP:	1.7206
MLogP:	2.67
XLogP:	3.437
# Rotatable Bonds:	8
Polar Surface Area:	82.06
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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