NPASS Natural Product

Natural Product: NPC141574

Natural Product ID:	NPC141574
Common Name:	6,6'-Methoxygossypol
IUPAC Name:	7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Synonyms:
Molecular Formula:	C32H34O8
Standard InCHIKey:	OUHOXIPLBJIWEG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3
Canonical SMILES:	O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19367	Thespesia populnea	Species	Malvaceae	Eukaryota				PMID[18553924]

Biological Activity

Activity Type	# Activity
GI50	56
IC50	4
Ki	1
MIC	3

Activity Type	# Activity
Cell Line	60
Individual Protein	1
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		5164.16	nM	19273668
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		10914.4	nM	9207945
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		5754.4	nM	18247546
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		2624.22	nM	17958396
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		2523.48	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		3614.1	nM	17958396
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		2978.52	nM	19015352
NPT376	Cell Line	A498	Homo sapiens	GI50		11402.5	nM	Open TG-GATES in vivo data: Hematology
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.69	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT385	Cell Line	SR	Homo sapiens	GI50		4395.42	nM	24224794
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		2654.61	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		5714.79	nM	10.6019/CHEMBL3301361
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		3741.11	nM	21123165
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	1.17	ug/ml	10.6019/CHEMBL1201861
NPT139	Cell Line	HT-29	Homo sapiens	GI50		4130.48	nM	10.6019/CHEMBL1201861
NPT371	Cell Line	UO-31	Homo sapiens	GI50		3303.7	nM	25479041
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.34	ug/ml	17850214
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		3881.5	nM	10.6019/CHEMBL1201861
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	4	ug/ml	10.6019/CHEMBL1201861
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		3365.12	nM	19733087
NPT380	Cell Line	U-251	Homo sapiens	GI50		3198.9	nM	19604701
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		1887.99	nM	18160520
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		6011.74	nM	18936192
NPT399	Cell Line	SF-295	Homo sapiens	GI50		4187.94	nM	DrugMatrix in vitro pharmacology data
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		3741.11	nM	DrugMatrix in vivo data: Pathology
NPT384	Cell Line	TK-10	Homo sapiens	GI50		6714.29	nM	15646539
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		11912.42	nM	21458279
NPT369	Cell Line	ACHN	Homo sapiens	GI50		2426.61	nM	15217268
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		7079.46	nM	19813743
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		7533.56	nM	10.1584/jpestics.27.127
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		5470.16	nM	10.6019/CHEMBL1201861
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		6081.35	nM	9514009
NPT574	Cell Line	XF498	Homo sapiens	GI50		3732.5	nM	20055495
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		3863.67	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		4720.63	nM	7131486
NPT374	Cell Line	SF-539	Homo sapiens	GI50		4355.12	nM	DrugMatrix in vivo data: Pathology
NPT368	Cell Line	SN12C	Homo sapiens	GI50		2735.27	nM	10.1039/C3MD00166K
NPT394	Cell Line	EKVX	Homo sapiens	GI50		4864.07	nM	25136754
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		4375.22	nM	25211032
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		5105.05	nM	20430633
NPT111	Cell Line	K562	Homo sapiens	GI50		11776.06	nM	20151678
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		4446.31	nM	19914074
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		2606.15	nM	20638854
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Ki	=	1500	nM	24900794
NPT323	Cell Line	SW-620	Homo sapiens	GI50		5333.35	nM	25725608
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		2404.36	nM	23398362
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		3647.54	nM	24973030
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		6606.93	nM	12828470
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		4187.94	nM	20815366
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		4315.19	nM	25978960
NPT387	Cell Line	M14	Homo sapiens	GI50		9862.79	nM	25397992
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		2197.86	nM	25397992
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		3076.1	nM	20231393
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		9225.71	nM	20713679
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	5	ug/ml	23350733
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		3962.78	nM	25647077
NPT81	Cell Line	A549	Homo sapiens	GI50		3523.71	nM	12747798
NPT386	Cell Line	KM12	Homo sapiens	GI50		5046.61	nM	17850214
NPT116	Cell Line	HL-60	Homo sapiens	GI50		4456.56	nM	22037378
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		25292.98	nM	23107479
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		5321.08	nM	DrugMatrix in vitro pharmacology data
NPT91	Cell Line	KB	Homo sapiens	IC50	>	5	ug/ml	22552195
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	3	ug/ml	22824205
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		2426.61	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 NPC141574 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	327
0.1-0.2	1222
0.2-0.3	2276
0.3-0.4	5398
0.4-0.5	7593
0.5-0.6	2997
0.6-0.7	4850
0.7-0.8	5761
0.8-0.85	442
0.85-0.9	18
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9281	High Similarity	NPC70320
0.9221	High Similarity	NPC3744
0.9221	High Similarity	NPC137125
0.9156	High Similarity	NPC75377
0.9139	High Similarity	NPC68441
0.8831	High Similarity	NPC39361
0.8704	High Similarity	NPC131905
0.8701	High Similarity	NPC300603
0.8701	High Similarity	NPC91694
0.869	High Similarity	NPC216307
0.8688	High Similarity	NPC279605
0.8671	High Similarity	NPC302783
0.8671	High Similarity	NPC473201
0.8659	High Similarity	NPC26386
0.8634	High Similarity	NPC143328
0.8581	High Similarity	NPC275278
0.8553	High Similarity	NPC141368
0.8519	High Similarity	NPC37543
0.8519	High Similarity	NPC167098
0.8519	High Similarity	NPC296044
0.8519	High Similarity	NPC199463
0.8512	High Similarity	NPC4200
0.85	High Similarity	NPC164912
0.8491	Intermediate Similarity	NPC31132
0.8488	Intermediate Similarity	NPC476203
0.8488	Intermediate Similarity	NPC150977
0.8476	Intermediate Similarity	NPC216916
0.8476	Intermediate Similarity	NPC318081
0.8457	Intermediate Similarity	NPC213401
0.8457	Intermediate Similarity	NPC14561
0.8457	Intermediate Similarity	NPC77807
0.8457	Intermediate Similarity	NPC5379
0.8452	Intermediate Similarity	NPC11314
0.8447	Intermediate Similarity	NPC62051
0.8438	Intermediate Similarity	NPC118427
0.8438	Intermediate Similarity	NPC144283
0.8438	Intermediate Similarity	NPC124842
0.8424	Intermediate Similarity	NPC144843
0.8424	Intermediate Similarity	NPC149389
0.8418	Intermediate Similarity	NPC470757
0.8415	Intermediate Similarity	NPC84571
0.8415	Intermediate Similarity	NPC472052
0.8415	Intermediate Similarity	NPC470342
0.8415	Intermediate Similarity	NPC472060
0.8405	Intermediate Similarity	NPC178976
0.8397	Intermediate Similarity	NPC50954
0.8393	Intermediate Similarity	NPC188079
0.8393	Intermediate Similarity	NPC300307
0.8385	Intermediate Similarity	NPC180388
0.8373	Intermediate Similarity	NPC477689
0.8373	Intermediate Similarity	NPC45943
0.8373	Intermediate Similarity	NPC270837
0.8373	Intermediate Similarity	NPC236132
0.8373	Intermediate Similarity	NPC101769
0.8364	Intermediate Similarity	NPC87431
0.8364	Intermediate Similarity	NPC472261
0.8364	Intermediate Similarity	NPC311740
0.8354	Intermediate Similarity	NPC315157
0.8354	Intermediate Similarity	NPC58752
0.8354	Intermediate Similarity	NPC324736
0.8344	Intermediate Similarity	NPC474167
0.8344	Intermediate Similarity	NPC196941
0.8344	Intermediate Similarity	NPC470762
0.8344	Intermediate Similarity	NPC309169
0.8333	Intermediate Similarity	NPC107109
0.8333	Intermediate Similarity	NPC472058
0.8333	Intermediate Similarity	NPC105414
0.8333	Intermediate Similarity	NPC474024
0.8333	Intermediate Similarity	NPC218226
0.8333	Intermediate Similarity	NPC93552
0.8333	Intermediate Similarity	NPC234497
0.8333	Intermediate Similarity	NPC324522
0.8333	Intermediate Similarity	NPC470341
0.8323	Intermediate Similarity	NPC472838
0.8323	Intermediate Similarity	NPC25361
0.8323	Intermediate Similarity	NPC306011
0.8313	Intermediate Similarity	NPC261322
0.8313	Intermediate Similarity	NPC294965
0.8313	Intermediate Similarity	NPC473445
0.8313	Intermediate Similarity	NPC303989
0.8313	Intermediate Similarity	NPC201800
0.8304	Intermediate Similarity	NPC477991
0.8304	Intermediate Similarity	NPC477992
0.8303	Intermediate Similarity	NPC155302
0.8303	Intermediate Similarity	NPC185617
0.8303	Intermediate Similarity	NPC161947
0.8303	Intermediate Similarity	NPC47623
0.8302	Intermediate Similarity	NPC52692
0.8293	Intermediate Similarity	NPC302258
0.8291	Intermediate Similarity	NPC73416
0.8291	Intermediate Similarity	NPC160777
0.8284	Intermediate Similarity	NPC475212
0.8284	Intermediate Similarity	NPC117911
0.8284	Intermediate Similarity	NPC476279
0.8282	Intermediate Similarity	NPC66508
0.8282	Intermediate Similarity	NPC226656
0.8274	Intermediate Similarity	NPC43065
0.8274	Intermediate Similarity	NPC224851
0.8274	Intermediate Similarity	NPC43319
0.8274	Intermediate Similarity	NPC320741
0.8274	Intermediate Similarity	NPC171985
0.8272	Intermediate Similarity	NPC131121
0.8266	Intermediate Similarity	NPC324742
0.8266	Intermediate Similarity	NPC185275
0.8266	Intermediate Similarity	NPC120102
0.8263	Intermediate Similarity	NPC7483
0.8263	Intermediate Similarity	NPC291977
0.8263	Intermediate Similarity	NPC197168
0.8256	Intermediate Similarity	NPC478050
0.8253	Intermediate Similarity	NPC189552
0.8253	Intermediate Similarity	NPC278052
0.8253	Intermediate Similarity	NPC475883
0.8253	Intermediate Similarity	NPC474351
0.8253	Intermediate Similarity	NPC469889
0.8253	Intermediate Similarity	NPC273467
0.8253	Intermediate Similarity	NPC66288
0.8253	Intermediate Similarity	NPC40491
0.8246	Intermediate Similarity	NPC199357
0.8242	Intermediate Similarity	NPC85121
0.8242	Intermediate Similarity	NPC45846
0.8239	Intermediate Similarity	NPC269625
0.8235	Intermediate Similarity	NPC472803
0.8235	Intermediate Similarity	NPC180768
0.8235	Intermediate Similarity	NPC131866
0.8232	Intermediate Similarity	NPC478223
0.8221	Intermediate Similarity	NPC475770
0.8221	Intermediate Similarity	NPC273248
0.8221	Intermediate Similarity	NPC474000
0.8217	Intermediate Similarity	NPC141817
0.8217	Intermediate Similarity	NPC176030
0.8217	Intermediate Similarity	NPC192597
0.8217	Intermediate Similarity	NPC169214
0.8217	Intermediate Similarity	NPC229218
0.8214	Intermediate Similarity	NPC475888
0.8214	Intermediate Similarity	NPC303174
0.8214	Intermediate Similarity	NPC469664
0.8214	Intermediate Similarity	NPC293319
0.8214	Intermediate Similarity	NPC477840
0.821	Intermediate Similarity	NPC35
0.821	Intermediate Similarity	NPC78505
0.8208	Intermediate Similarity	NPC265380
0.8205	Intermediate Similarity	NPC82336
0.8205	Intermediate Similarity	NPC78987
0.8204	Intermediate Similarity	NPC474162
0.8204	Intermediate Similarity	NPC116838
0.8204	Intermediate Similarity	NPC42797
0.8204	Intermediate Similarity	NPC474150
0.8204	Intermediate Similarity	NPC22130
0.8204	Intermediate Similarity	NPC15374
0.8198	Intermediate Similarity	NPC227906
0.8198	Intermediate Similarity	NPC139350
0.8198	Intermediate Similarity	NPC99591
0.8194	Intermediate Similarity	NPC206207
0.8193	Intermediate Similarity	NPC36217
0.8193	Intermediate Similarity	NPC475886
0.8193	Intermediate Similarity	NPC228785
0.8193	Intermediate Similarity	NPC320359
0.8193	Intermediate Similarity	NPC119224
0.8193	Intermediate Similarity	NPC312993
0.8193	Intermediate Similarity	NPC186325
0.8193	Intermediate Similarity	NPC474287
0.8193	Intermediate Similarity	NPC56085
0.8193	Intermediate Similarity	NPC14353
0.8193	Intermediate Similarity	NPC476506
0.8193	Intermediate Similarity	NPC299436
0.8192	Intermediate Similarity	NPC205721
0.8187	Intermediate Similarity	NPC158226
0.8187	Intermediate Similarity	NPC186847
0.8187	Intermediate Similarity	NPC257667
0.8187	Intermediate Similarity	NPC472454
0.8187	Intermediate Similarity	NPC174700
0.8182	Intermediate Similarity	NPC78103
0.8176	Intermediate Similarity	NPC216403
0.8176	Intermediate Similarity	NPC202428
0.8176	Intermediate Similarity	NPC186100
0.8176	Intermediate Similarity	NPC266545
0.8176	Intermediate Similarity	NPC41494
0.8176	Intermediate Similarity	NPC107627
0.8171	Intermediate Similarity	NPC300757
0.8171	Intermediate Similarity	NPC134287
0.8171	Intermediate Similarity	NPC180901
0.8171	Intermediate Similarity	NPC130589
0.8171	Intermediate Similarity	NPC68727
0.8166	Intermediate Similarity	NPC263212
0.8166	Intermediate Similarity	NPC39091
0.8166	Intermediate Similarity	NPC174734
0.8166	Intermediate Similarity	NPC474042
0.8166	Intermediate Similarity	NPC37870
0.8166	Intermediate Similarity	NPC272560
0.8165	Intermediate Similarity	NPC239608
0.8165	Intermediate Similarity	NPC46161
0.8161	Intermediate Similarity	NPC212290
0.8161	Intermediate Similarity	NPC113446
0.816	Intermediate Similarity	NPC295646
0.816	Intermediate Similarity	NPC470338
0.816	Intermediate Similarity	NPC51824
0.816	Intermediate Similarity	NPC149889
0.816	Intermediate Similarity	NPC113608
0.816	Intermediate Similarity	NPC268992
0.816	Intermediate Similarity	NPC312338

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC141574 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	941
0.2-0.3	1508
0.3-0.4	2689
0.4-0.5	2017
0.5-0.6	1071
0.6-0.7	461
0.7-0.8	132
0.8-0.85	3
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9139	High Similarity	NPD7422	Clinical (unspecified phase)
0.8655	High Similarity	NPD8397	Clinical (unspecified phase)
0.8606	High Similarity	NPD7473	Discontinued
0.8537	High Similarity	NPD6232	Discontinued
0.8144	Intermediate Similarity	NPD6959	Discontinued
0.8046	Intermediate Similarity	NPD8312	Approved
0.8046	Intermediate Similarity	NPD8313	Approved
0.7895	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD6166	Phase 2
0.7892	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD5844	Phase 1
0.7831	Intermediate Similarity	NPD1934	Approved
0.7798	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD7768	Phase 2
0.7785	Intermediate Similarity	NPD5406	Approved
0.7785	Intermediate Similarity	NPD5404	Approved
0.7785	Intermediate Similarity	NPD5408	Approved
0.7785	Intermediate Similarity	NPD5405	Approved
0.7784	Intermediate Similarity	NPD2801	Approved
0.7778	Intermediate Similarity	NPD7390	Discontinued
0.7738	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6234	Discontinued
0.7702	Intermediate Similarity	NPD7003	Approved
0.7651	Intermediate Similarity	NPD3226	Approved
0.7637	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD6559	Discontinued
0.7622	Intermediate Similarity	NPD2533	Approved
0.7622	Intermediate Similarity	NPD2534	Approved
0.7622	Intermediate Similarity	NPD2532	Approved
0.7619	Intermediate Similarity	NPD37	Approved
0.7614	Intermediate Similarity	NPD7074	Phase 3
0.7605	Intermediate Similarity	NPD4380	Phase 2
0.76	Intermediate Similarity	NPD7228	Approved
0.7588	Intermediate Similarity	NPD3882	Suspended
0.7574	Intermediate Similarity	NPD1465	Phase 2
0.7574	Intermediate Similarity	NPD7819	Suspended
0.7571	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD5494	Approved
0.7557	Intermediate Similarity	NPD7054	Approved
0.7556	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2346	Discontinued
0.7514	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD3818	Discontinued
0.7486	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4965	Approved
0.7485	Intermediate Similarity	NPD4966	Approved
0.7485	Intermediate Similarity	NPD4967	Phase 2
0.7455	Intermediate Similarity	NPD1511	Approved
0.7453	Intermediate Similarity	NPD2935	Discontinued
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7427	Intermediate Similarity	NPD3817	Phase 2
0.7418	Intermediate Similarity	NPD8150	Discontinued
0.7414	Intermediate Similarity	NPD8127	Discontinued
0.741	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD8151	Discontinued
0.7389	Intermediate Similarity	NPD7808	Phase 3
0.7378	Intermediate Similarity	NPD8166	Discontinued
0.7372	Intermediate Similarity	NPD9494	Approved
0.7368	Intermediate Similarity	NPD8455	Phase 2
0.7365	Intermediate Similarity	NPD1512	Approved
0.7341	Intermediate Similarity	NPD7075	Discontinued
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7251	Discontinued
0.7317	Intermediate Similarity	NPD6674	Discontinued
0.7305	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6797	Phase 2
0.7263	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7411	Suspended
0.7246	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1470	Approved
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7212	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD1201	Approved
0.7207	Intermediate Similarity	NPD7177	Discontinued
0.7202	Intermediate Similarity	NPD7871	Phase 2
0.7202	Intermediate Similarity	NPD7870	Phase 2
0.7188	Intermediate Similarity	NPD6823	Phase 2
0.7179	Intermediate Similarity	NPD1283	Approved
0.7178	Intermediate Similarity	NPD1510	Phase 2
0.7178	Intermediate Similarity	NPD2799	Discontinued
0.7173	Intermediate Similarity	NPD6782	Approved
0.7173	Intermediate Similarity	NPD6779	Approved
0.7173	Intermediate Similarity	NPD6777	Approved
0.7173	Intermediate Similarity	NPD6778	Approved
0.7173	Intermediate Similarity	NPD6781	Approved
0.7173	Intermediate Similarity	NPD6776	Approved
0.7173	Intermediate Similarity	NPD6780	Approved
0.7169	Intermediate Similarity	NPD4628	Phase 3
0.7168	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD1607	Approved
0.7157	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7783	Phase 2
0.715	Intermediate Similarity	NPD7697	Approved
0.715	Intermediate Similarity	NPD7696	Phase 3
0.715	Intermediate Similarity	NPD7435	Discontinued
0.715	Intermediate Similarity	NPD7698	Approved
0.7143	Intermediate Similarity	NPD7240	Approved
0.7143	Intermediate Similarity	NPD3620	Phase 2
0.7143	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8434	Phase 2
0.7119	Intermediate Similarity	NPD1247	Approved
0.7119	Intermediate Similarity	NPD7199	Phase 2
0.7115	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD7701	Phase 2
0.7091	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD5711	Approved
0.7079	Intermediate Similarity	NPD5710	Approved
0.7071	Intermediate Similarity	NPD7801	Approved
0.7068	Intermediate Similarity	NPD7699	Phase 2
0.7068	Intermediate Similarity	NPD7700	Phase 2
0.7063	Intermediate Similarity	NPD3027	Phase 3
0.7059	Intermediate Similarity	NPD6273	Approved
0.7055	Intermediate Similarity	NPD6651	Approved
0.7039	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD3926	Phase 2
0.7037	Intermediate Similarity	NPD943	Approved
0.7037	Intermediate Similarity	NPD1240	Approved
0.7037	Intermediate Similarity	NPD4060	Phase 1
0.7037	Intermediate Similarity	NPD2979	Phase 3
0.703	Intermediate Similarity	NPD1551	Phase 2
0.703	Intermediate Similarity	NPD2438	Suspended
0.7029	Intermediate Similarity	NPD5402	Approved
0.702	Intermediate Similarity	NPD7874	Approved
0.702	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3764	Approved
0.7019	Intermediate Similarity	NPD2313	Discontinued
0.7018	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD1651	Approved
0.7011	Intermediate Similarity	NPD6801	Discontinued
0.7006	Intermediate Similarity	NPD919	Approved
0.7	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6534	Approved
0.7	Intermediate Similarity	NPD6535	Approved
0.6995	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD447	Suspended
0.6994	Remote Similarity	NPD6599	Discontinued
0.6988	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD2344	Approved
0.6988	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1281	Approved
0.6981	Remote Similarity	NPD2798	Approved
0.6964	Remote Similarity	NPD3750	Approved
0.6946	Remote Similarity	NPD1549	Phase 2
0.6939	Remote Similarity	NPD8320	Phase 1
0.6939	Remote Similarity	NPD8319	Approved
0.6935	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6190	Approved
0.6914	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2800	Approved
0.689	Remote Similarity	NPD230	Phase 1
0.6889	Remote Similarity	NPD7229	Phase 3
0.6889	Remote Similarity	NPD3787	Discontinued
0.6888	Remote Similarity	NPD7680	Approved
0.6882	Remote Similarity	NPD3300	Phase 2
0.6867	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD4626	Approved
0.6859	Remote Similarity	NPD6212	Phase 3
0.6859	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD6213	Phase 3
0.6856	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6799	Approved
0.6832	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD3751	Discontinued
0.6829	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD1613	Approved
0.6826	Remote Similarity	NPD6100	Approved
0.6826	Remote Similarity	NPD2796	Approved
0.6826	Remote Similarity	NPD6099	Approved
0.6824	Remote Similarity	NPD2309	Approved
0.6821	Remote Similarity	NPD5403	Approved
0.681	Remote Similarity	NPD6798	Discontinued
0.6805	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7028	Phase 2
0.6792	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.679	Remote Similarity	NPD4908	Phase 1
0.6788	Remote Similarity	NPD6355	Discontinued
0.6786	Remote Similarity	NPD7266	Discontinued
0.678	Remote Similarity	NPD5760	Phase 2
0.678	Remote Similarity	NPD5761	Phase 2
0.6774	Remote Similarity	NPD7038	Approved
0.6774	Remote Similarity	NPD7039	Approved
0.6763	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD7907	Approved
0.6761	Remote Similarity	NPD7922	Phase 1
0.6761	Remote Similarity	NPD6386	Approved
0.6761	Remote Similarity	NPD6385	Approved
0.6748	Remote Similarity	NPD4625	Phase 3
0.6748	Remote Similarity	NPD7008	Discontinued
0.6742	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD5283	Phase 1
0.6726	Remote Similarity	NPD2531	Phase 2

Structure

NPC141574 OpenBabel07101718332D 40 43 0 0 0 0 0 0 0 0999 V2000 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 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 -6.0622 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 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -5.1962 4.0000 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 -6.9282 3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -6.9282 4.0000 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 -4.3301 5.5000 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 -6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 33 2 0 0 0 0 12 20 1 0 0 0 0 12 34 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	375713
ChEMBL	CHEMBL112743
ZINC

Physicochemical Properties

Molecular Weight:	546.23
ALogP:	0.1002
MLogP:	4.1
XLogP:	5.69
# Rotatable Bonds:	19
Polar Surface Area:	133.52
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	40

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