NPASS Natural Product

Natural Product: NPC90875

Natural Product ID:	NPC90875
Common Name:	Oxopurpureine
IUPAC Name:
Synonyms:	Oxopurpureine
Molecular Formula:	C21H19NO6
Standard InCHIKey:	AZTLZBDEFBJZQG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
Canonical SMILES:	COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)c(c3ccn1)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	TCMID*
NPO5919	Phoebe cinnamomifolia	Species	Lauraceae	Eukaryota	TCMID*
NPO11053	Annona purpurea	Species	Annonaceae	Eukaryota	TCMID*
NPO15739	Annona mucosa	Species	Annonaceae	Eukaryota	TCMID*
NPO25761	Thalictrum microgynum	Species	Ranunculaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
AC50	1
EC50	3
IC50	4
Others	4
Potency	34

Activity Type	# Activity
Cell Line	3
Individual Protein	28
Organism	2
Others	13

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	91.2	%	9868142
NPT2	Others	Unspecified		Activity	=	43.7	%	9868142
NPT2	Others	Unspecified		Activity	=	53.5	%	9868142
NPT2	Others	Unspecified		Activity	=	87.2	%	9868142
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT1197	Individual Protein	Huntingtin	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT4033	Individual Protein	Protein Rev	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	IC50	>	75418	nM	PubChem BioAssay data set
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT795	Individual Protein	Zinc finger protein mex-5	Caenorhabditis elegans	EC50	=	4831	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		EC50	>	110000	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	19905.4	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT524	Individual Protein	Serine-protein kinase ATM	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT797	Individual Protein	Cytoplasmic zinc-finger protein	Caenorhabditis elegans	EC50	=	28614	nM	PubChem BioAssay data set
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT4034	Individual Protein	Putative hexokinase HKDC1	Homo sapiens	IC50	=	12100	nM	PubChem BioAssay data set
NPT4035	Individual Protein	Female germline-specific tumor suppressor gld-1	Caenorhabditis elegans	IC50	=	6152	nM	PubChem BioAssay data set
NPT4034	Individual Protein	Putative hexokinase HKDC1	Homo sapiens	IC50	=	10100	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		70794.6	nM	PubChem BioAssay data set
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency		6513.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT1397	Cell Line	INS1	Rattus norvegicus	AC50	=	3344	nM	PubChem BioAssay data set
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1000	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		18526	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18356.4	nM	PubChem BioAssay data set
NPT71	Cell Line	HEK293	Homo sapiens	Potency		259.3	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		3264.3	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		8199.5	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3662.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4109.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3548.1	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		4466.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1995.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12589.3	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 NPC90875 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	445
0.1-0.2	1980
0.2-0.3	7502
0.3-0.4	5043
0.4-0.5	5869
0.5-0.6	8357
0.6-0.7	1416
0.7-0.8	243
0.8-0.85	12
0.85-0.9	4
0.9-0.95	12
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9808	High Similarity	NPC233334
0.9712	High Similarity	NPC24019
0.9626	High Similarity	NPC207283
0.9626	High Similarity	NPC84164
0.9581	High Similarity	NPC15406
0.9537	High Similarity	NPC124313
0.9423	High Similarity	NPC210434
0.9349	High Similarity	NPC182907
0.9349	High Similarity	NPC189903
0.9321	High Similarity	NPC77878
0.9321	High Similarity	NPC183537
0.9302	High Similarity	NPC108342
0.9209	High Similarity	NPC22481
0.9128	High Similarity	NPC166722
0.9087	High Similarity	NPC146976
0.907	High Similarity	NPC278525
0.9045	High Similarity	NPC210296
0.9038	High Similarity	NPC236668
0.8959	High Similarity	NPC119134
0.8626	High Similarity	NPC470020
0.8618	High Similarity	NPC122463
0.8559	High Similarity	NPC270515
0.8326	Intermediate Similarity	NPC322482
0.8203	Intermediate Similarity	NPC251160
0.817	Intermediate Similarity	NPC470018
0.8133	Intermediate Similarity	NPC132385
0.8133	Intermediate Similarity	NPC74575
0.8125	Intermediate Similarity	NPC133140
0.8125	Intermediate Similarity	NPC195268
0.8108	Intermediate Similarity	NPC174049
0.8079	Intermediate Similarity	NPC253675
0.807	Intermediate Similarity	NPC49547
0.8051	Intermediate Similarity	NPC134637
0.8018	Intermediate Similarity	NPC473822
0.7992	Intermediate Similarity	NPC478045
0.7965	Intermediate Similarity	NPC470017
0.7963	Intermediate Similarity	NPC16452
0.7963	Intermediate Similarity	NPC36229
0.7963	Intermediate Similarity	NPC476581
0.7956	Intermediate Similarity	NPC216612
0.7946	Intermediate Similarity	NPC54066
0.7941	Intermediate Similarity	NPC137353
0.7931	Intermediate Similarity	NPC470022
0.7924	Intermediate Similarity	NPC107123
0.7897	Intermediate Similarity	NPC4071
0.7897	Intermediate Similarity	NPC476582
0.7897	Intermediate Similarity	NPC476578
0.7884	Intermediate Similarity	NPC318068
0.7879	Intermediate Similarity	NPC255800
0.7879	Intermediate Similarity	NPC96584
0.787	Intermediate Similarity	NPC201508
0.7866	Intermediate Similarity	NPC302807
0.7824	Intermediate Similarity	NPC31930
0.7819	Intermediate Similarity	NPC129897
0.7806	Intermediate Similarity	NPC208522
0.7803	Intermediate Similarity	NPC235076
0.7787	Intermediate Similarity	NPC191489
0.7783	Intermediate Similarity	NPC188420
0.7783	Intermediate Similarity	NPC246381
0.7778	Intermediate Similarity	NPC100079
0.7778	Intermediate Similarity	NPC23614
0.7758	Intermediate Similarity	NPC149471
0.7758	Intermediate Similarity	NPC271215
0.7721	Intermediate Similarity	NPC224928
0.7713	Intermediate Similarity	NPC53069
0.7713	Intermediate Similarity	NPC202605
0.7713	Intermediate Similarity	NPC112206
0.7713	Intermediate Similarity	NPC296482
0.7713	Intermediate Similarity	NPC202768
0.7709	Intermediate Similarity	NPC469439
0.7703	Intermediate Similarity	NPC290689
0.7696	Intermediate Similarity	NPC477019
0.7668	Intermediate Similarity	NPC220337
0.7665	Intermediate Similarity	NPC46451
0.7661	Intermediate Similarity	NPC88923
0.7661	Intermediate Similarity	NPC315634
0.7661	Intermediate Similarity	NPC100734
0.7647	Intermediate Similarity	NPC308943
0.7647	Intermediate Similarity	NPC193238
0.7647	Intermediate Similarity	NPC313189
0.7647	Intermediate Similarity	NPC72905
0.7615	Intermediate Similarity	NPC142385
0.7615	Intermediate Similarity	NPC234197
0.7604	Intermediate Similarity	NPC127085
0.7565	Intermediate Similarity	NPC118121
0.7563	Intermediate Similarity	NPC41501
0.7556	Intermediate Similarity	NPC171409
0.7556	Intermediate Similarity	NPC96405
0.7544	Intermediate Similarity	NPC204446
0.7532	Intermediate Similarity	NPC94842
0.7532	Intermediate Similarity	NPC471004
0.7531	Intermediate Similarity	NPC217554
0.751	Intermediate Similarity	NPC284141
0.749	Intermediate Similarity	NPC470042
0.7489	Intermediate Similarity	NPC135549
0.7489	Intermediate Similarity	NPC222561
0.7477	Intermediate Similarity	NPC137929
0.7477	Intermediate Similarity	NPC164374
0.746	Intermediate Similarity	NPC284685
0.7448	Intermediate Similarity	NPC11408
0.7415	Intermediate Similarity	NPC476999
0.7414	Intermediate Similarity	NPC477788
0.7412	Intermediate Similarity	NPC55470
0.7402	Intermediate Similarity	NPC473639
0.74	Intermediate Similarity	NPC282346
0.74	Intermediate Similarity	NPC215837
0.7379	Intermediate Similarity	NPC13603
0.7373	Intermediate Similarity	NPC469792
0.7373	Intermediate Similarity	NPC114335
0.7373	Intermediate Similarity	NPC141915
0.7373	Intermediate Similarity	NPC280964
0.7368	Intermediate Similarity	NPC232225
0.736	Intermediate Similarity	NPC473833
0.7344	Intermediate Similarity	NPC253482
0.7339	Intermediate Similarity	NPC85879
0.7339	Intermediate Similarity	NPC326930
0.7339	Intermediate Similarity	NPC475301
0.7339	Intermediate Similarity	NPC53255
0.7331	Intermediate Similarity	NPC476997
0.7325	Intermediate Similarity	NPC475648
0.7321	Intermediate Similarity	NPC210256
0.7319	Intermediate Similarity	NPC200888
0.7319	Intermediate Similarity	NPC473506
0.7306	Intermediate Similarity	NPC1608
0.7306	Intermediate Similarity	NPC146724
0.7302	Intermediate Similarity	NPC328928
0.73	Intermediate Similarity	NPC476996
0.73	Intermediate Similarity	NPC476998
0.7288	Intermediate Similarity	NPC122968
0.7288	Intermediate Similarity	NPC475631
0.7288	Intermediate Similarity	NPC328186
0.7288	Intermediate Similarity	NPC475600
0.7288	Intermediate Similarity	NPC477787
0.7288	Intermediate Similarity	NPC87152
0.7288	Intermediate Similarity	NPC228377
0.7288	Intermediate Similarity	NPC476110
0.7277	Intermediate Similarity	NPC473449
0.7269	Intermediate Similarity	NPC217176
0.7269	Intermediate Similarity	NPC475303
0.7269	Intermediate Similarity	NPC316841
0.7269	Intermediate Similarity	NPC292416
0.7269	Intermediate Similarity	NPC475596
0.7269	Intermediate Similarity	NPC473689
0.7261	Intermediate Similarity	NPC472061
0.7261	Intermediate Similarity	NPC4421
0.7261	Intermediate Similarity	NPC298449
0.7257	Intermediate Similarity	NPC470486
0.7257	Intermediate Similarity	NPC471190
0.7257	Intermediate Similarity	NPC471977
0.7257	Intermediate Similarity	NPC476994
0.7257	Intermediate Similarity	NPC475644
0.725	Intermediate Similarity	NPC475406
0.7243	Intermediate Similarity	NPC148889
0.7241	Intermediate Similarity	NPC158020
0.7241	Intermediate Similarity	NPC473089
0.7241	Intermediate Similarity	NPC75600
0.7241	Intermediate Similarity	NPC6576
0.7241	Intermediate Similarity	NPC212768
0.7241	Intermediate Similarity	NPC473115
0.724	Intermediate Similarity	NPC472589
0.7238	Intermediate Similarity	NPC319880
0.7238	Intermediate Similarity	NPC320324
0.7238	Intermediate Similarity	NPC30456
0.7238	Intermediate Similarity	NPC244839
0.7234	Intermediate Similarity	NPC122436
0.7233	Intermediate Similarity	NPC471978
0.7231	Intermediate Similarity	NPC101350
0.7222	Intermediate Similarity	NPC477903
0.7222	Intermediate Similarity	NPC89549
0.722	Intermediate Similarity	NPC38959
0.722	Intermediate Similarity	NPC327904
0.7218	Intermediate Similarity	NPC67401
0.7216	Intermediate Similarity	NPC471979
0.7208	Intermediate Similarity	NPC237702
0.7205	Intermediate Similarity	NPC208284
0.7204	Intermediate Similarity	NPC312872
0.7196	Intermediate Similarity	NPC190461
0.719	Intermediate Similarity	NPC235685
0.719	Intermediate Similarity	NPC476995
0.7184	Intermediate Similarity	NPC188400
0.7178	Intermediate Similarity	NPC35208
0.7178	Intermediate Similarity	NPC327769
0.7177	Intermediate Similarity	NPC203373
0.7166	Intermediate Similarity	NPC475315
0.7166	Intermediate Similarity	NPC324619
0.7161	Intermediate Similarity	NPC76565
0.7161	Intermediate Similarity	NPC250807
0.7161	Intermediate Similarity	NPC57797
0.716	Intermediate Similarity	NPC472588
0.7156	Intermediate Similarity	NPC474009
0.7155	Intermediate Similarity	NPC42678
0.7155	Intermediate Similarity	NPC477909
0.7155	Intermediate Similarity	NPC477907
0.7149	Intermediate Similarity	NPC280799
0.7149	Intermediate Similarity	NPC253314
0.7143	Intermediate Similarity	NPC211920
0.7143	Intermediate Similarity	NPC146824
0.7143	Intermediate Similarity	NPC162530
0.7137	Intermediate Similarity	NPC301368
0.7137	Intermediate Similarity	NPC84815

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90875 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	305
0.1-0.2	721
0.2-0.3	1001
0.3-0.4	1544
0.4-0.5	2598
0.5-0.6	2200
0.6-0.7	727
0.7-0.8	58
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8125	Intermediate Similarity	NPD3922	Approved
0.8125	Intermediate Similarity	NPD3921	Approved
0.8125	Intermediate Similarity	NPD3924	Approved
0.8125	Intermediate Similarity	NPD3923	Approved
0.8095	Intermediate Similarity	NPD7886	Phase 2
0.8095	Intermediate Similarity	NPD7885	Phase 2
0.8008	Intermediate Similarity	NPD8350	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD1483	Discontinued
0.7787	Intermediate Similarity	NPD7708	Approved
0.7778	Intermediate Similarity	NPD8091	Phase 3
0.7713	Intermediate Similarity	NPD3815	Phase 1
0.7713	Intermediate Similarity	NPD3816	Phase 1
0.7665	Intermediate Similarity	NPD3763	Approved
0.7661	Intermediate Similarity	NPD7803	Approved
0.7654	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD7069	Discontinued
0.7596	Intermediate Similarity	NPD3920	Phase 2
0.7531	Intermediate Similarity	NPD6790	Phase 1
0.75	Intermediate Similarity	NPD6494	Phase 2
0.746	Intermediate Similarity	NPD7956	Approved
0.746	Intermediate Similarity	NPD7955	Approved
0.7441	Intermediate Similarity	NPD3386	Phase 2
0.7386	Intermediate Similarity	NPD7417	Discontinued
0.7373	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7336	Intermediate Similarity	NPD5488	Discontinued
0.7331	Intermediate Similarity	NPD7862	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD6242	Discontinued
0.7322	Intermediate Similarity	NPD6963	Approved
0.7322	Intermediate Similarity	NPD6964	Approved
0.7316	Intermediate Similarity	NPD6568	Discontinued
0.7316	Intermediate Similarity	NPD7395	Discontinued
0.7269	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD5482	Discontinued
0.7241	Intermediate Similarity	NPD4429	Discontinued
0.7196	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD4889	Approved
0.7174	Intermediate Similarity	NPD5866	Approved
0.7156	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4989	Phase 2
0.7124	Intermediate Similarity	NPD3326	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD5805	Approved
0.7105	Intermediate Similarity	NPD5429	Discontinued
0.7104	Intermediate Similarity	NPD6361	Phase 2
0.7095	Intermediate Similarity	NPD4885	Approved
0.7087	Intermediate Similarity	NPD4997	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD5022	Discontinued
0.7075	Intermediate Similarity	NPD7169	Suspended
0.7064	Intermediate Similarity	NPD4375	Approved
0.7061	Intermediate Similarity	NPD3217	Phase 2
0.7048	Intermediate Similarity	NPD5513	Phase 2
0.7046	Intermediate Similarity	NPD2285	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7426	Phase 1
0.702	Intermediate Similarity	NPD6531	Approved
0.702	Intermediate Similarity	NPD6530	Approved
0.7016	Intermediate Similarity	NPD6230	Discontinued
0.7016	Intermediate Similarity	NPD7673	Phase 3
0.7012	Intermediate Similarity	NPD8052	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD4952	Phase 3
0.7004	Intermediate Similarity	NPD6716	Phase 1
0.6996	Remote Similarity	NPD6745	Discontinued
0.6992	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7588	Discontinued
0.6971	Remote Similarity	NPD7654	Discontinued
0.6963	Remote Similarity	NPD1923	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD8479	Phase 2
0.6958	Remote Similarity	NPD3263	Phase 3
0.6944	Remote Similarity	NPD1620	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.694	Remote Similarity	NPD5914	Approved
0.6936	Remote Similarity	NPD8149	Discontinued
0.6926	Remote Similarity	NPD4373	Phase 2
0.6926	Remote Similarity	NPD5658	Approved
0.6926	Remote Similarity	NPD7467	Discontinued
0.6917	Remote Similarity	NPD7859	Phase 2
0.6916	Remote Similarity	NPD6219	Discontinued
0.6913	Remote Similarity	NPD7010	Phase 3
0.6913	Remote Similarity	NPD5530	Phase 1
0.6911	Remote Similarity	NPD5450	Discontinued
0.6906	Remote Similarity	NPD6569	Phase 2
0.6891	Remote Similarity	NPD5930	Phase 3
0.6888	Remote Similarity	NPD5640	Discontinued
0.6887	Remote Similarity	NPD6228	Discontinued
0.688	Remote Similarity	NPD7225	Discontinued
0.6878	Remote Similarity	NPD3354	Phase 2
0.6877	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7278	Phase 2
0.6875	Remote Similarity	NPD7279	Phase 2
0.687	Remote Similarity	NPD4038	Approved
0.687	Remote Similarity	NPD4037	Approved
0.687	Remote Similarity	NPD4122	Approved
0.687	Remote Similarity	NPD31	Approved
0.687	Remote Similarity	NPD4039	Approved
0.687	Remote Similarity	NPD4036	Approved
0.687	Remote Similarity	NPD4035	Approved
0.687	Remote Similarity	NPD4033	Approved
0.687	Remote Similarity	NPD4034	Approved
0.687	Remote Similarity	NPD32	Approved
0.687	Remote Similarity	NPD3006	Discontinued
0.686	Remote Similarity	NPD3259	Approved
0.6849	Remote Similarity	NPD2899	Discontinued
0.6848	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD3925	Approved
0.6844	Remote Similarity	NPD4418	Discontinued
0.6815	Remote Similarity	NPD6727	Phase 2
0.68	Remote Similarity	NPD4551	Phase 2
0.6798	Remote Similarity	NPD4558	Phase 2
0.6792	Remote Similarity	NPD4923	Phase 1
0.6789	Remote Similarity	NPD7558	Phase 2
0.6787	Remote Similarity	NPD8016	Phase 3
0.6787	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2334	Discontinued
0.6778	Remote Similarity	NPD6974	Phase 3
0.6777	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD6872	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD6962	Phase 2
0.677	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.674	Remote Similarity	NPD6550	Discontinued
0.6738	Remote Similarity	NPD7222	Phase 2
0.6736	Remote Similarity	NPD5632	Approved
0.6734	Remote Similarity	NPD5891	Approved
0.6733	Remote Similarity	NPD4876	Phase 3
0.6733	Remote Similarity	NPD4875	Phase 3
0.673	Remote Similarity	NPD7925	Phase 2
0.673	Remote Similarity	NPD7924	Phase 2
0.6724	Remote Similarity	NPD4795	Phase 2
0.6721	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD7994	Phase 2
0.6721	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD1078	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1505	Phase 2
0.6703	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD5601	Phase 2
0.6695	Remote Similarity	NPD4502	Phase 2
0.6695	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD7555	Discontinued
0.6694	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD2782	Approved
0.6682	Remote Similarity	NPD2780	Approved
0.6681	Remote Similarity	NPD3257	Approved
0.6681	Remote Similarity	NPD5071	Phase 2
0.668	Remote Similarity	NPD6825	Phase 1
0.668	Remote Similarity	NPD7180	Phase 3
0.6667	Remote Similarity	NPD4724	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5512	Phase 3
0.6667	Remote Similarity	NPD6517	Phase 3
0.6654	Remote Similarity	NPD8100	Phase 3
0.6654	Remote Similarity	NPD7689	Approved
0.6653	Remote Similarity	NPD5612	Discontinued
0.6653	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD1038	Approved
0.664	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD3795	Approved
0.6639	Remote Similarity	NPD3258	Approved
0.6639	Remote Similarity	NPD3794	Approved
0.6638	Remote Similarity	NPD6975	Discontinued
0.6638	Remote Similarity	NPD2739	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD5863	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD5532	Phase 2
0.6627	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD1856	Discontinued
0.6624	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD1739	Approved
0.6623	Remote Similarity	NPD1740	Approved
0.6622	Remote Similarity	NPD7291	Discontinued
0.662	Remote Similarity	NPD2781	Approved
0.6614	Remote Similarity	NPD4349	Approved
0.6614	Remote Similarity	NPD4350	Approved
0.6612	Remote Similarity	NPD7676	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD7674	Phase 3
0.6612	Remote Similarity	NPD7675	Phase 3
0.6611	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7853	Phase 2
0.6599	Remote Similarity	NPD5479	Discontinued
0.6598	Remote Similarity	NPD6198	Phase 1
0.6598	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD3478	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD3477	Phase 2
0.6588	Remote Similarity	NPD8468	Phase 2
0.6586	Remote Similarity	NPD7922	Phase 1
0.6585	Remote Similarity	NPD4328	Approved
0.6585	Remote Similarity	NPD4845	Discontinued
0.6584	Remote Similarity	NPD5147	Discontinued

Structure

CID90875 OpenBabel06191715432D 28 31 0 0 0 0 0 0 0 0999 V2000 -4.2380 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -2.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -2.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -0.4873 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 0.8601 -3.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -4.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	284998
ChEMBL	CHEMBL456295
ZINC

Physicochemical Properties

Molecular Weight:	381.12
ALogP:	-0.5228
MLogP:	3
XLogP:	1.383
# Rotatable Bonds:	10
Polar Surface Area:	76.11
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

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