NPASS Natural Product

Natural Product: NPC128115

Natural Product ID:	NPC128115
Common Name:	n.a.
IUPAC Name:
Synonyms:	NSC-176323
Molecular Formula:	C21H18N2O5
Standard InCHIKey:	XVMZDZFTCKLZTF-NRFANRHFSA-N
Standard InCHI:	InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO20173	Aristolochia triangularis	Species	Aristolochiaceae	Eukaryota	UNPD*
NPO16944	Schizopelte californica	Species	Opegraphaceae	Eukaryota	UNPD*
NPO18941	Teucrium canadense	Species	Lamiaceae	Eukaryota	UNPD*
NPO13888	Austrocylindropuntia cylindrica	Species	Cactaceae	Eukaryota	UNPD*
NPO17428	Mimusops manilkara	Species	Sapotaceae	Eukaryota	UNPD*
NPO20391	Podospora decipiens	Species	Lasiosphaeriaceae	Eukaryota	UNPD*
NPO1666	Radopholus similis	Species	Pratylenchidae	Eukaryota	UNPD*
NPO28756	Malayopython reticulatus	Species	Pythonidae	Eukaryota	UNPD*
NPO9517	Dictyota ciliolata	Species	Dictyotaceae	Eukaryota	UNPD*
NPO20915	Hippospongia gossypina	Species	Spongiidae	Eukaryota	UNPD*
NPO11919	Hyrtios reticulatus	Species	Thorectidae	Eukaryota	UNPD*
NPO12582	Camptotheca acuminata	Species	Nyssaceae	Eukaryota	TCMID*
NPO13851	Garberia heterophylla	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	2
GI50	70
IC50	1

Activity Type	# Activity
Cell Line	73

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.17	ug/ml	521817
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.53	ug/ml	521817
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	0.02	ug/ml	16499333
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		1000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		101.39	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		43.25	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		10	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		1000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		116.41	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		348.34	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		171.4	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		599.79	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		521.19	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		139.96	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		1671.09	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		132.13	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		416.87	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		6011.74	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		10	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		3741.11	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		196.34	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		55.98	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		866.96	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		144.88	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		199.53	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		94.19	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		794.33	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		15.81	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		1059.25	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		4943.11	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		833.68	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		62.23	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		3845.92	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		115.88	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		62.23	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		134.28	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		805.38	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		2041.74	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		1531.09	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		1000	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		492.04	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		10	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		117.22	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		19.45	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		233.35	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		466.66	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		62.81	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		210.86	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		12764.39	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		558.47	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		1071.52	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		10	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		269.77	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		404.58	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		266.69	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		1244.51	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		307.61	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		1207.81	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		42.46	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 NPC128115 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	248
0.1-0.2	1448
0.2-0.3	7221
0.3-0.4	5457
0.4-0.5	11515
0.5-0.6	3229
0.6-0.7	1540
0.7-0.8	213
0.8-0.85	14
0.85-0.9	1
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.901	High Similarity	NPC74562
0.901	High Similarity	NPC151781
0.901	High Similarity	NPC316181
0.8667	High Similarity	NPC129909
0.8376	Intermediate Similarity	NPC61435
0.8367	Intermediate Similarity	NPC311858
0.8366	Intermediate Similarity	NPC192674
0.8265	Intermediate Similarity	NPC470003
0.8155	Intermediate Similarity	NPC295898
0.808	Intermediate Similarity	NPC470785
0.808	Intermediate Similarity	NPC470784
0.808	Intermediate Similarity	NPC474183
0.8037	Intermediate Similarity	NPC152768
0.8037	Intermediate Similarity	NPC148183
0.8036	Intermediate Similarity	NPC184680
0.801	Intermediate Similarity	NPC14325
0.801	Intermediate Similarity	NPC28848
0.8009	Intermediate Similarity	NPC174672
0.7981	Intermediate Similarity	NPC264176
0.7851	Intermediate Similarity	NPC99891
0.784	Intermediate Similarity	NPC469589
0.784	Intermediate Similarity	NPC174758
0.7798	Intermediate Similarity	NPC303658
0.7748	Intermediate Similarity	NPC21638
0.7723	Intermediate Similarity	NPC471762
0.7723	Intermediate Similarity	NPC194740
0.7717	Intermediate Similarity	NPC469594
0.7712	Intermediate Similarity	NPC472435
0.7696	Intermediate Similarity	NPC469592
0.7696	Intermediate Similarity	NPC471080
0.7689	Intermediate Similarity	NPC200836
0.7671	Intermediate Similarity	NPC305984
0.7668	Intermediate Similarity	NPC473449
0.765	Intermediate Similarity	NPC472098
0.7647	Intermediate Similarity	NPC472099
0.7644	Intermediate Similarity	NPC66777
0.7627	Intermediate Similarity	NPC189079
0.7626	Intermediate Similarity	NPC274982
0.7617	Intermediate Similarity	NPC472111
0.7615	Intermediate Similarity	NPC472436
0.7585	Intermediate Similarity	NPC133609
0.7546	Intermediate Similarity	NPC82548
0.7546	Intermediate Similarity	NPC475910
0.7523	Intermediate Similarity	NPC53144
0.7512	Intermediate Similarity	NPC477548
0.7512	Intermediate Similarity	NPC279401
0.7512	Intermediate Similarity	NPC79293
0.749	Intermediate Similarity	NPC260909
0.7477	Intermediate Similarity	NPC473041
0.7475	Intermediate Similarity	NPC283152
0.7465	Intermediate Similarity	NPC470931
0.7465	Intermediate Similarity	NPC287208
0.7463	Intermediate Similarity	NPC62069
0.7447	Intermediate Similarity	NPC472434
0.7445	Intermediate Similarity	NPC157931
0.7435	Intermediate Similarity	NPC473105
0.7426	Intermediate Similarity	NPC288943
0.7411	Intermediate Similarity	NPC174760
0.74	Intermediate Similarity	NPC195788
0.74	Intermediate Similarity	NPC237901
0.7395	Intermediate Similarity	NPC291535
0.7395	Intermediate Similarity	NPC475112
0.7395	Intermediate Similarity	NPC475085
0.7383	Intermediate Similarity	NPC329747
0.7382	Intermediate Similarity	NPC131486
0.7379	Intermediate Similarity	NPC84478
0.7378	Intermediate Similarity	NPC60621
0.7375	Intermediate Similarity	NPC244543
0.7373	Intermediate Similarity	NPC476106
0.7368	Intermediate Similarity	NPC110151
0.735	Intermediate Similarity	NPC475816
0.7345	Intermediate Similarity	NPC220851
0.7344	Intermediate Similarity	NPC303374
0.7342	Intermediate Similarity	NPC469734
0.7336	Intermediate Similarity	NPC311906
0.7333	Intermediate Similarity	NPC150239
0.7327	Intermediate Similarity	NPC285558
0.7325	Intermediate Similarity	NPC284685
0.7324	Intermediate Similarity	NPC70956
0.7324	Intermediate Similarity	NPC243834
0.7318	Intermediate Similarity	NPC85273
0.7313	Intermediate Similarity	NPC65277
0.7309	Intermediate Similarity	NPC330009
0.7301	Intermediate Similarity	NPC198503
0.729	Intermediate Similarity	NPC72211
0.729	Intermediate Similarity	NPC239954
0.7289	Intermediate Similarity	NPC17565
0.7285	Intermediate Similarity	NPC87413
0.7284	Intermediate Similarity	NPC323752
0.7284	Intermediate Similarity	NPC141053
0.7284	Intermediate Similarity	NPC323198
0.7282	Intermediate Similarity	NPC26872
0.7281	Intermediate Similarity	NPC97746
0.7277	Intermediate Similarity	NPC169402
0.7273	Intermediate Similarity	NPC66083
0.726	Intermediate Similarity	NPC53344
0.7259	Intermediate Similarity	NPC26850
0.7257	Intermediate Similarity	NPC188400
0.7252	Intermediate Similarity	NPC202605
0.7252	Intermediate Similarity	NPC112206
0.7244	Intermediate Similarity	NPC96321
0.7244	Intermediate Similarity	NPC247803
0.7241	Intermediate Similarity	NPC474192
0.7241	Intermediate Similarity	NPC475720
0.7236	Intermediate Similarity	NPC177404
0.7235	Intermediate Similarity	NPC211813
0.7225	Intermediate Similarity	NPC477532
0.7225	Intermediate Similarity	NPC310118
0.7225	Intermediate Similarity	NPC194040
0.7222	Intermediate Similarity	NPC11017
0.7222	Intermediate Similarity	NPC473187
0.7215	Intermediate Similarity	NPC474145
0.7215	Intermediate Similarity	NPC475841
0.7212	Intermediate Similarity	NPC320394
0.7212	Intermediate Similarity	NPC213530
0.7212	Intermediate Similarity	NPC193267
0.7209	Intermediate Similarity	NPC212213
0.7209	Intermediate Similarity	NPC306376
0.7209	Intermediate Similarity	NPC168911
0.7207	Intermediate Similarity	NPC146418
0.7203	Intermediate Similarity	NPC477588
0.7203	Intermediate Similarity	NPC477590
0.7203	Intermediate Similarity	NPC477586
0.7203	Intermediate Similarity	NPC477585
0.7198	Intermediate Similarity	NPC14288
0.7196	Intermediate Similarity	NPC70259
0.7189	Intermediate Similarity	NPC470586
0.7188	Intermediate Similarity	NPC116238
0.7181	Intermediate Similarity	NPC477533
0.7177	Intermediate Similarity	NPC88923
0.7177	Intermediate Similarity	NPC315634
0.7177	Intermediate Similarity	NPC100734
0.7174	Intermediate Similarity	NPC319232
0.7174	Intermediate Similarity	NPC24370
0.717	Intermediate Similarity	NPC28510
0.7162	Intermediate Similarity	NPC471304
0.7162	Intermediate Similarity	NPC269367
0.7156	Intermediate Similarity	NPC3207
0.715	Intermediate Similarity	NPC205934
0.715	Intermediate Similarity	NPC43787
0.7149	Intermediate Similarity	NPC477549
0.7149	Intermediate Similarity	NPC272549
0.7143	Intermediate Similarity	NPC118559
0.7143	Intermediate Similarity	NPC304307
0.7143	Intermediate Similarity	NPC34580
0.7143	Intermediate Similarity	NPC124920
0.7143	Intermediate Similarity	NPC204385
0.7143	Intermediate Similarity	NPC478074
0.7143	Intermediate Similarity	NPC257851
0.7143	Intermediate Similarity	NPC249040
0.7137	Intermediate Similarity	NPC298436
0.7124	Intermediate Similarity	NPC300114
0.7123	Intermediate Similarity	NPC223427
0.7123	Intermediate Similarity	NPC162484
0.7119	Intermediate Similarity	NPC477589
0.7119	Intermediate Similarity	NPC6786
0.7119	Intermediate Similarity	NPC477587
0.7118	Intermediate Similarity	NPC280272
0.7113	Intermediate Similarity	NPC291609
0.7113	Intermediate Similarity	NPC316224
0.7112	Intermediate Similarity	NPC100547
0.711	Intermediate Similarity	NPC232727
0.7107	Intermediate Similarity	NPC165964
0.7104	Intermediate Similarity	NPC4687
0.7103	Intermediate Similarity	NPC198673
0.7101	Intermediate Similarity	NPC72980
0.7098	Intermediate Similarity	NPC202768
0.7098	Intermediate Similarity	NPC53069
0.7098	Intermediate Similarity	NPC296482
0.7098	Intermediate Similarity	NPC308137
0.7098	Intermediate Similarity	NPC310211
0.7098	Intermediate Similarity	NPC48353
0.7093	Intermediate Similarity	NPC173080
0.7091	Intermediate Similarity	NPC36229
0.7091	Intermediate Similarity	NPC476581
0.7091	Intermediate Similarity	NPC16452
0.709	Intermediate Similarity	NPC329982
0.7085	Intermediate Similarity	NPC167860
0.7085	Intermediate Similarity	NPC123976
0.7083	Intermediate Similarity	NPC81939
0.7082	Intermediate Similarity	NPC95240
0.7082	Intermediate Similarity	NPC322135
0.7082	Intermediate Similarity	NPC223409
0.7081	Intermediate Similarity	NPC176127
0.708	Intermediate Similarity	NPC469928
0.7078	Intermediate Similarity	NPC135887
0.7078	Intermediate Similarity	NPC199277
0.7072	Intermediate Similarity	NPC39679
0.7071	Intermediate Similarity	NPC124300
0.707	Intermediate Similarity	NPC289299
0.707	Intermediate Similarity	NPC57994
0.7069	Intermediate Similarity	NPC261251
0.7064	Intermediate Similarity	NPC121772
0.7064	Intermediate Similarity	NPC284888
0.7064	Intermediate Similarity	NPC329793
0.7062	Intermediate Similarity	NPC66210
0.7061	Intermediate Similarity	NPC478080
0.7059	Intermediate Similarity	NPC65080
0.7059	Intermediate Similarity	NPC41501
0.7054	Intermediate Similarity	NPC475666

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC128115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	581
0.2-0.3	880
0.3-0.4	1179
0.4-0.5	2367
0.5-0.6	2677
0.6-0.7	1146
0.7-0.8	134
0.8-0.85	9
0.85-0.9	9
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.904	High Similarity	NPD4901	Clinical (unspecified phase)
0.8966	High Similarity	NPD4897	Phase 2
0.8889	High Similarity	NPD5506	Approved
0.8889	High Similarity	NPD5507	Approved
0.8884	High Similarity	NPD7025	Clinical (unspecified phase)
0.8863	High Similarity	NPD7589	Clinical (unspecified phase)
0.8779	High Similarity	NPD7797	Approved
0.8779	High Similarity	NPD7796	Approved
0.8768	High Similarity	NPD4900	Clinical (unspecified phase)
0.8667	High Similarity	NPD3785	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD6206	Phase 1
0.8408	Intermediate Similarity	NPD6261	Phase 3
0.8367	Intermediate Similarity	NPD5444	Phase 1
0.8366	Intermediate Similarity	NPD6248	Phase 2
0.8366	Intermediate Similarity	NPD6249	Phase 2
0.8366	Intermediate Similarity	NPD3800	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD5487	Phase 1
0.8191	Intermediate Similarity	NPD4334	Discontinued
0.8116	Intermediate Similarity	NPD3777	Phase 3
0.7982	Intermediate Similarity	NPD4373	Phase 2
0.798	Intermediate Similarity	NPD4315	Phase 2
0.7885	Intermediate Similarity	NPD5427	Suspended
0.7873	Intermediate Similarity	NPD7426	Phase 1
0.785	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD4952	Phase 3
0.7757	Intermediate Similarity	NPD5835	Phase 3
0.7757	Intermediate Similarity	NPD5834	Phase 3
0.7711	Intermediate Similarity	NPD4204	Approved
0.7711	Intermediate Similarity	NPD4203	Approved
0.7682	Intermediate Similarity	NPD7194	Discontinued
0.7658	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5632	Approved
0.7617	Intermediate Similarity	NPD3003	Approved
0.7586	Intermediate Similarity	NPD6716	Phase 1
0.7583	Intermediate Similarity	NPD1768	Approved
0.7577	Intermediate Similarity	NPD6962	Phase 2
0.757	Intermediate Similarity	NPD3946	Clinical (unspecified phase)
0.7522	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7511	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5902	Approved
0.75	Intermediate Similarity	NPD5903	Approved
0.75	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.749	Intermediate Similarity	NPD8460	Approved
0.749	Intermediate Similarity	NPD8459	Approved
0.7489	Intermediate Similarity	NPD5488	Discontinued
0.7489	Intermediate Similarity	NPD8479	Phase 2
0.7489	Intermediate Similarity	NPD7573	Discontinued
0.7476	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD5658	Approved
0.7448	Intermediate Similarity	NPD8463	Approved
0.7445	Intermediate Similarity	NPD4328	Approved
0.7424	Intermediate Similarity	NPD7284	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD5293	Phase 2
0.7419	Intermediate Similarity	NPD7222	Phase 2
0.7412	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD8465	Approved
0.74	Intermediate Similarity	NPD8467	Approved
0.74	Intermediate Similarity	NPD8466	Approved
0.7393	Intermediate Similarity	NPD6790	Phase 1
0.7393	Intermediate Similarity	NPD4418	Discontinued
0.7391	Intermediate Similarity	NPD7031	Phase 1
0.7389	Intermediate Similarity	NPD7548	Discontinued
0.7385	Intermediate Similarity	NPD2916	Discontinued
0.7383	Intermediate Similarity	NPD4396	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD5530	Phase 1
0.7361	Intermediate Similarity	NPD5513	Phase 2
0.7359	Intermediate Similarity	NPD7558	Phase 2
0.7339	Intermediate Similarity	NPD1392	Approved
0.7331	Intermediate Similarity	NPD8428	Approved
0.7331	Intermediate Similarity	NPD8429	Approved
0.7331	Intermediate Similarity	NPD8427	Approved
0.7325	Intermediate Similarity	NPD7955	Approved
0.7325	Intermediate Similarity	NPD7956	Approved
0.7322	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6985	Discontinued
0.7316	Intermediate Similarity	NPD4885	Approved
0.7309	Intermediate Similarity	NPD7218	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD8425	Approved
0.7283	Intermediate Similarity	NPD8426	Approved
0.7281	Intermediate Similarity	NPD3925	Approved
0.7281	Intermediate Similarity	NPD6247	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD8016	Phase 3
0.7277	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD5512	Phase 3
0.7269	Intermediate Similarity	NPD8359	Phase 2
0.7265	Intermediate Similarity	NPD7538	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD7069	Discontinued
0.7249	Intermediate Similarity	NPD7674	Phase 3
0.7249	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7249	Intermediate Similarity	NPD7675	Phase 3
0.7246	Intermediate Similarity	NPD7417	Discontinued
0.7235	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD3259	Approved
0.7217	Intermediate Similarity	NPD4372	Phase 1
0.7212	Intermediate Similarity	NPD3258	Approved
0.7208	Intermediate Similarity	NPD8102	Discontinued
0.72	Intermediate Similarity	NPD4989	Phase 2
0.7196	Intermediate Similarity	NPD6550	Discontinued
0.7193	Intermediate Similarity	NPD6209	Approved
0.7182	Intermediate Similarity	NPD7453	Approved
0.7182	Intermediate Similarity	NPD7452	Approved
0.7178	Intermediate Similarity	NPD5482	Discontinued
0.7177	Intermediate Similarity	NPD7803	Approved
0.7175	Intermediate Similarity	NPD5866	Approved
0.7174	Intermediate Similarity	NPD5640	Discontinued
0.7172	Intermediate Similarity	NPD8255	Phase 2
0.7171	Intermediate Similarity	NPD5922	Phase 3
0.717	Intermediate Similarity	NPD1924	Approved
0.7168	Intermediate Similarity	NPD7395	Discontinued
0.716	Intermediate Similarity	NPD8363	Approved
0.716	Intermediate Similarity	NPD8364	Approved
0.7136	Intermediate Similarity	NPD3793	Phase 3
0.713	Intermediate Similarity	NPD5416	Discontinued
0.713	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD6246	Approved
0.7129	Intermediate Similarity	NPD5083	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3321	Discontinued
0.7119	Intermediate Similarity	NPD4368	Phase 2
0.7105	Intermediate Similarity	NPD7180	Phase 3
0.7103	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD3815	Phase 1
0.7098	Intermediate Similarity	NPD3816	Phase 1
0.7097	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7853	Phase 2
0.7075	Intermediate Similarity	NPD6965	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4602	Approved
0.707	Intermediate Similarity	NPD3810	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD7859	Phase 2
0.7045	Intermediate Similarity	NPD6991	Approved
0.7039	Intermediate Similarity	NPD5559	Phase 2
0.7035	Intermediate Similarity	NPD4667	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD3257	Approved
0.7034	Intermediate Similarity	NPD6963	Approved
0.7034	Intermediate Similarity	NPD6964	Approved
0.7031	Intermediate Similarity	NPD5930	Phase 3
0.7028	Intermediate Similarity	NPD6393	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD2383	Phase 1
0.7027	Intermediate Similarity	NPD5429	Discontinued
0.7026	Intermediate Similarity	NPD3263	Phase 3
0.7017	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD7708	Approved
0.7014	Intermediate Similarity	NPD4795	Phase 2
0.7009	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD2952	Discontinued
0.7005	Intermediate Similarity	NPD5003	Discontinued
0.7005	Intermediate Similarity	NPD6988	Phase 1
0.7004	Intermediate Similarity	NPD2433	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD8091	Phase 3
0.7	Intermediate Similarity	NPD8117	Approved
0.7	Intermediate Similarity	NPD8116	Phase 3
0.6991	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD4500	Approved
0.6986	Remote Similarity	NPD4501	Approved
0.6982	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD8489	Phase 1
0.6978	Remote Similarity	NPD5067	Phase 2
0.6978	Remote Similarity	NPD5066	Phase 2
0.6978	Remote Similarity	NPD3570	Phase 2
0.6978	Remote Similarity	NPD6220	Phase 3
0.6978	Remote Similarity	NPD8421	Discontinued
0.6977	Remote Similarity	NPD6569	Phase 2
0.697	Remote Similarity	NPD7219	Approved
0.697	Remote Similarity	NPD7221	Approved
0.6964	Remote Similarity	NPD6961	Discontinued
0.6963	Remote Similarity	NPD4081	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.696	Remote Similarity	NPD5148	Clinical (unspecified phase)
0.696	Remote Similarity	NPD5149	Phase 2
0.6957	Remote Similarity	NPD5850	Phase 3
0.6955	Remote Similarity	NPD6592	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6228	Discontinued
0.6948	Remote Similarity	NPD3390	Phase 2
0.6943	Remote Similarity	NPD3354	Phase 2
0.6943	Remote Similarity	NPD5948	Phase 2
0.6942	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6874	Approved
0.694	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD4122	Approved
0.6937	Remote Similarity	NPD4039	Approved
0.6937	Remote Similarity	NPD4037	Approved
0.6937	Remote Similarity	NPD31	Approved
0.6937	Remote Similarity	NPD4038	Approved
0.6937	Remote Similarity	NPD4034	Approved
0.6937	Remote Similarity	NPD32	Approved
0.6937	Remote Similarity	NPD4036	Approved
0.6937	Remote Similarity	NPD4035	Approved
0.6937	Remote Similarity	NPD4033	Approved
0.6934	Remote Similarity	NPD5075	Discontinued
0.6934	Remote Similarity	NPD4889	Approved
0.6933	Remote Similarity	NPD648	Clinical (unspecified phase)
0.693	Remote Similarity	NPD5612	Discontinued
0.6929	Remote Similarity	NPD6517	Phase 3
0.6926	Remote Similarity	NPD8324	Phase 2
0.6926	Remote Similarity	NPD6298	Discontinued
0.6923	Remote Similarity	NPD8246	Approved
0.6923	Remote Similarity	NPD8247	Approved

Structure

CID128115 OpenBabel06191715482D 28 32 0 0 1 0 0 0 0 0999 V2000 0.8391 3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4233 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3832 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 1.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8684 1.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -1.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -1.5007 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 27 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 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 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 26 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	123617
ChEMBL	CHEMBL522112
ZINC

Physicochemical Properties

Molecular Weight:	378.12
ALogP:	-1.6388
MLogP:	3
XLogP:	1.478
# Rotatable Bonds:	5
Polar Surface Area:	88.96
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	28

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