NPASS Natural Product

Natural Product: NPC74575

Natural Product ID:	NPC74575
Common Name:	Lakshminine
IUPAC Name:
Synonyms:	Lakshminine
Molecular Formula:	C17H12N2O2
Standard InCHIKey:	IHHZBGNIAYEFQG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H12N2O2/c1-21-12-8-9-6-7-19-16-10-4-2-3-5-11(10)17(20)14(13(9)16)15(12)18/h2-8H,18H2,1H3
Canonical SMILES:	COc1cc2ccnc3c2c(c1N)C(=O)c1c3cccc1
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
NPO21789	Sciadotenia toxifera	Species	Menispermaceae	Eukaryota				PMID[20961068]

Biological Activity

Activity Type	# Activity
IC50	12
Others	1

Activity Type	# Activity
Cell Line	8
Organism	1
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	=	43300	nM	19757855
NPT1505	Cell Line	J82	Homo sapiens	IC50	=	37600	nM	25734623
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	100000	nM	16124779
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	17900	nM	23819871
NPT2	Others	Unspecified		IC50	>	2090	nM	22771007
NPT1505	Cell Line	J82	Homo sapiens	IC50	>	2090	nM	22771007
NPT2	Others	Unspecified		IC50	>	2090	nM	22877635
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	>	2090	nM	22877635
NPT2	Others	Unspecified		IC50	>	2090	nM	19282188
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	78600	nM	19371071
NPT2	Others	Unspecified		Ratio IC50	=	0.18		23062825
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	2090	nM	1710654
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	17900	nM	15104503

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 NPC74575 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	456
0.1-0.2	2519
0.2-0.3	9321
0.3-0.4	3160
0.4-0.5	11356
0.5-0.6	2483
0.6-0.7	1280
0.7-0.8	285
0.8-0.85	19
0.85-0.9	3
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9805	High Similarity	NPC49547
0.9754	High Similarity	NPC470018
0.9431	High Similarity	NPC470022
0.9349	High Similarity	NPC208522
0.9254	High Similarity	NPC470020
0.922	High Similarity	NPC270515
0.9202	High Similarity	NPC470017
0.8739	High Similarity	NPC132385
0.8558	High Similarity	NPC322482
0.8512	High Similarity	NPC210434
0.8444	Intermediate Similarity	NPC142385
0.8364	Intermediate Similarity	NPC24019
0.8341	Intermediate Similarity	NPC216612
0.8319	Intermediate Similarity	NPC72905
0.8304	Intermediate Similarity	NPC137353
0.8304	Intermediate Similarity	NPC472061
0.8251	Intermediate Similarity	NPC22481
0.8198	Intermediate Similarity	NPC278525
0.8186	Intermediate Similarity	NPC146976
0.8174	Intermediate Similarity	NPC144452
0.817	Intermediate Similarity	NPC329631
0.8165	Intermediate Similarity	NPC225279
0.8142	Intermediate Similarity	NPC182907
0.8142	Intermediate Similarity	NPC189903
0.814	Intermediate Similarity	NPC236668
0.8133	Intermediate Similarity	NPC90875
0.8125	Intermediate Similarity	NPC233334
0.8097	Intermediate Similarity	NPC108342
0.808	Intermediate Similarity	NPC474688
0.7991	Intermediate Similarity	NPC274640
0.7982	Intermediate Similarity	NPC235685
0.7974	Intermediate Similarity	NPC39370
0.7973	Intermediate Similarity	NPC122436
0.7965	Intermediate Similarity	NPC15406
0.7963	Intermediate Similarity	NPC208284
0.7948	Intermediate Similarity	NPC101350
0.7948	Intermediate Similarity	NPC166722
0.7931	Intermediate Similarity	NPC124313
0.7922	Intermediate Similarity	NPC84164
0.7922	Intermediate Similarity	NPC207283
0.7895	Intermediate Similarity	NPC253675
0.789	Intermediate Similarity	NPC39500
0.7885	Intermediate Similarity	NPC473186
0.788	Intermediate Similarity	NPC187501
0.7879	Intermediate Similarity	NPC210296
0.7873	Intermediate Similarity	NPC208084
0.7841	Intermediate Similarity	NPC260434
0.7841	Intermediate Similarity	NPC477112
0.7835	Intermediate Similarity	NPC41501
0.7802	Intermediate Similarity	NPC475844
0.7793	Intermediate Similarity	NPC17565
0.7788	Intermediate Similarity	NPC257851
0.7782	Intermediate Similarity	NPC53534
0.7778	Intermediate Similarity	NPC193238
0.7764	Intermediate Similarity	NPC183537
0.7752	Intermediate Similarity	NPC188420
0.7748	Intermediate Similarity	NPC184408
0.7733	Intermediate Similarity	NPC51388
0.7727	Intermediate Similarity	NPC162530
0.7725	Intermediate Similarity	NPC148889
0.7689	Intermediate Similarity	NPC77878
0.7686	Intermediate Similarity	NPC474701
0.7682	Intermediate Similarity	NPC251160
0.7675	Intermediate Similarity	NPC246381
0.7671	Intermediate Similarity	NPC199667
0.7667	Intermediate Similarity	NPC133140
0.7667	Intermediate Similarity	NPC195268
0.7655	Intermediate Similarity	NPC65277
0.765	Intermediate Similarity	NPC300156
0.765	Intermediate Similarity	NPC45190
0.7647	Intermediate Similarity	NPC149471
0.7647	Intermediate Similarity	NPC271215
0.7647	Intermediate Similarity	NPC324361
0.7644	Intermediate Similarity	NPC280799
0.7636	Intermediate Similarity	NPC220337
0.7632	Intermediate Similarity	NPC157931
0.7632	Intermediate Similarity	NPC478078
0.7626	Intermediate Similarity	NPC473181
0.7621	Intermediate Similarity	NPC179287
0.7617	Intermediate Similarity	NPC476578
0.7617	Intermediate Similarity	NPC4071
0.7617	Intermediate Similarity	NPC476582
0.7615	Intermediate Similarity	NPC4687
0.7615	Intermediate Similarity	NPC249583
0.7613	Intermediate Similarity	NPC235076
0.7606	Intermediate Similarity	NPC470021
0.7605	Intermediate Similarity	NPC63971
0.7605	Intermediate Similarity	NPC91868
0.7602	Intermediate Similarity	NPC474428
0.7598	Intermediate Similarity	NPC471762
0.7592	Intermediate Similarity	NPC152620
0.7591	Intermediate Similarity	NPC309845
0.7591	Intermediate Similarity	NPC471304
0.7581	Intermediate Similarity	NPC234197
0.7562	Intermediate Similarity	NPC478083
0.7558	Intermediate Similarity	NPC476138
0.7558	Intermediate Similarity	NPC245816
0.7545	Intermediate Similarity	NPC293151
0.7534	Intermediate Similarity	NPC237740
0.7523	Intermediate Similarity	NPC473180
0.7523	Intermediate Similarity	NPC476581
0.7523	Intermediate Similarity	NPC94157
0.7523	Intermediate Similarity	NPC285558
0.7523	Intermediate Similarity	NPC16452
0.7523	Intermediate Similarity	NPC36229
0.7523	Intermediate Similarity	NPC327592
0.7523	Intermediate Similarity	NPC90229
0.7511	Intermediate Similarity	NPC23614
0.7511	Intermediate Similarity	NPC204446
0.7511	Intermediate Similarity	NPC100079
0.75	Intermediate Similarity	NPC82548
0.7489	Intermediate Similarity	NPC317373
0.7478	Intermediate Similarity	NPC46451
0.7477	Intermediate Similarity	NPC475774
0.7477	Intermediate Similarity	NPC87413
0.7466	Intermediate Similarity	NPC174758
0.7455	Intermediate Similarity	NPC118228
0.7454	Intermediate Similarity	NPC287437
0.7446	Intermediate Similarity	NPC66777
0.7445	Intermediate Similarity	NPC323969
0.7444	Intermediate Similarity	NPC310211
0.7444	Intermediate Similarity	NPC308137
0.7434	Intermediate Similarity	NPC46561
0.7426	Intermediate Similarity	NPC119134
0.7419	Intermediate Similarity	NPC477019
0.7412	Intermediate Similarity	NPC60621
0.7411	Intermediate Similarity	NPC476287
0.7401	Intermediate Similarity	NPC74360
0.7401	Intermediate Similarity	NPC288987
0.7395	Intermediate Similarity	NPC470023
0.7389	Intermediate Similarity	NPC473513
0.7389	Intermediate Similarity	NPC27041
0.7389	Intermediate Similarity	NPC169402
0.7385	Intermediate Similarity	NPC31930
0.738	Intermediate Similarity	NPC118121
0.738	Intermediate Similarity	NPC122463
0.7378	Intermediate Similarity	NPC116238
0.7376	Intermediate Similarity	NPC313189
0.7373	Intermediate Similarity	NPC6786
0.7368	Intermediate Similarity	NPC276657
0.7366	Intermediate Similarity	NPC219087
0.7358	Intermediate Similarity	NPC242928
0.7357	Intermediate Similarity	NPC173080
0.7357	Intermediate Similarity	NPC473041
0.7357	Intermediate Similarity	NPC96321
0.7354	Intermediate Similarity	NPC167860
0.7354	Intermediate Similarity	NPC123976
0.7354	Intermediate Similarity	NPC290689
0.735	Intermediate Similarity	NPC196718
0.735	Intermediate Similarity	NPC207686
0.7349	Intermediate Similarity	NPC135950
0.7344	Intermediate Similarity	NPC161801
0.7339	Intermediate Similarity	NPC176538
0.7336	Intermediate Similarity	NPC198503
0.7331	Intermediate Similarity	NPC473187
0.733	Intermediate Similarity	NPC470164
0.733	Intermediate Similarity	NPC323345
0.7319	Intermediate Similarity	NPC172222
0.7313	Intermediate Similarity	NPC469727
0.7309	Intermediate Similarity	NPC185782
0.7306	Intermediate Similarity	NPC232727
0.7306	Intermediate Similarity	NPC478045
0.7297	Intermediate Similarity	NPC135549
0.7297	Intermediate Similarity	NPC183777
0.7295	Intermediate Similarity	NPC84347
0.7294	Intermediate Similarity	NPC103361
0.7293	Intermediate Similarity	NPC132642
0.7293	Intermediate Similarity	NPC472099
0.7293	Intermediate Similarity	NPC150239
0.7289	Intermediate Similarity	NPC53069
0.7289	Intermediate Similarity	NPC202605
0.7289	Intermediate Similarity	NPC26679
0.7289	Intermediate Similarity	NPC202768
0.7289	Intermediate Similarity	NPC296482
0.7289	Intermediate Similarity	NPC264176
0.7289	Intermediate Similarity	NPC112206
0.7289	Intermediate Similarity	NPC38237
0.7289	Intermediate Similarity	NPC318299
0.7284	Intermediate Similarity	NPC134637
0.7281	Intermediate Similarity	NPC247803
0.7277	Intermediate Similarity	NPC102593
0.7277	Intermediate Similarity	NPC296527
0.7273	Intermediate Similarity	NPC94842
0.7273	Intermediate Similarity	NPC328318
0.7273	Intermediate Similarity	NPC328596
0.7269	Intermediate Similarity	NPC274982
0.7269	Intermediate Similarity	NPC146724
0.7265	Intermediate Similarity	NPC171787
0.7265	Intermediate Similarity	NPC39679
0.7265	Intermediate Similarity	NPC287208
0.7265	Intermediate Similarity	NPC477111
0.726	Intermediate Similarity	NPC315957
0.7257	Intermediate Similarity	NPC232225
0.7257	Intermediate Similarity	NPC317752
0.7254	Intermediate Similarity	NPC67401
0.7254	Intermediate Similarity	NPC473188
0.7253	Intermediate Similarity	NPC473185
0.7247	Intermediate Similarity	NPC258048
0.7244	Intermediate Similarity	NPC9894
0.7243	Intermediate Similarity	NPC76748

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74575 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	719
0.2-0.3	1011
0.3-0.4	1228
0.4-0.5	2528
0.5-0.6	2208
0.6-0.7	1016
0.7-0.8	160
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8498	Intermediate Similarity	NPD4429	Discontinued
0.817	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD5022	Discontinued
0.8036	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6790	Phase 1
0.8	Intermediate Similarity	NPD6242	Discontinued
0.7975	Intermediate Similarity	NPD8091	Phase 3
0.7928	Intermediate Similarity	NPD2285	Clinical (unspecified phase)
0.7909	Intermediate Similarity	NPD7395	Discontinued
0.7787	Intermediate Similarity	NPD7924	Phase 2
0.7787	Intermediate Similarity	NPD7925	Phase 2
0.7706	Intermediate Similarity	NPD3006	Discontinued
0.7696	Intermediate Similarity	NPD5429	Discontinued
0.7689	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD7069	Discontinued
0.7667	Intermediate Similarity	NPD3922	Approved
0.7667	Intermediate Similarity	NPD3921	Approved
0.7667	Intermediate Similarity	NPD3923	Approved
0.7667	Intermediate Similarity	NPD3924	Approved
0.7661	Intermediate Similarity	NPD7467	Discontinued
0.765	Intermediate Similarity	NPD7010	Phase 3
0.7619	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD5488	Discontinued
0.7554	Intermediate Similarity	NPD5891	Approved
0.7553	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7586	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD6716	Phase 1
0.75	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7488	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7479	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7478	Intermediate Similarity	NPD3763	Approved
0.7478	Intermediate Similarity	NPD7994	Phase 2
0.7477	Intermediate Similarity	NPD5416	Discontinued
0.7468	Intermediate Similarity	NPD6494	Phase 2
0.7403	Intermediate Similarity	NPD3259	Approved
0.7399	Intermediate Similarity	NPD5475	Discontinued
0.7399	Intermediate Similarity	NPD4502	Phase 2
0.7371	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7858	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD4795	Phase 2
0.7357	Intermediate Similarity	NPD6568	Discontinued
0.7339	Intermediate Similarity	NPD8052	Clinical (unspecified phase)
0.7336	Intermediate Similarity	NPD6569	Phase 2
0.733	Intermediate Similarity	NPD5530	Phase 1
0.7325	Intermediate Similarity	NPD7404	Approved
0.7321	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7304	Intermediate Similarity	NPD1856	Discontinued
0.7301	Intermediate Similarity	NPD7538	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD4889	Approved
0.7297	Intermediate Similarity	NPD7222	Phase 2
0.7289	Intermediate Similarity	NPD3816	Phase 1
0.7289	Intermediate Similarity	NPD3815	Phase 1
0.7285	Intermediate Similarity	NPD3947	Discontinued
0.7284	Intermediate Similarity	NPD5482	Discontinued
0.7284	Intermediate Similarity	NPD7426	Phase 1
0.7265	Intermediate Similarity	NPD4952	Phase 3
0.7265	Intermediate Similarity	NPD5479	Discontinued
0.726	Intermediate Similarity	NPD1739	Approved
0.726	Intermediate Similarity	NPD1740	Approved
0.7258	Intermediate Similarity	NPD6530	Approved
0.7258	Intermediate Similarity	NPD6531	Approved
0.7257	Intermediate Similarity	NPD3945	Discontinued
0.7257	Intermediate Similarity	NPD7853	Phase 2
0.7253	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD4845	Discontinued
0.7241	Intermediate Similarity	NPD6247	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD8016	Phase 3
0.7238	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD5512	Phase 3
0.7227	Intermediate Similarity	NPD4958	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD3920	Phase 2
0.7222	Intermediate Similarity	NPD1038	Approved
0.7222	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6963	Approved
0.7215	Intermediate Similarity	NPD4548	Discontinued
0.7215	Intermediate Similarity	NPD6964	Approved
0.7208	Intermediate Similarity	NPD7417	Discontinued
0.7207	Intermediate Similarity	NPD6987	Phase 1
0.72	Intermediate Similarity	NPD6204	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD3389	Approved
0.7193	Intermediate Similarity	NPD3393	Approved
0.7193	Intermediate Similarity	NPD3394	Approved
0.7189	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD5867	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD2510	Approved
0.7188	Intermediate Similarity	NPD2509	Approved
0.7181	Intermediate Similarity	NPD3794	Approved
0.7181	Intermediate Similarity	NPD3795	Approved
0.7173	Intermediate Similarity	NPD4373	Phase 2
0.7162	Intermediate Similarity	NPD5513	Phase 2
0.716	Intermediate Similarity	NPD8100	Phase 3
0.7156	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD3477	Phase 2
0.7155	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7155	Intermediate Similarity	NPD6995	Phase 1
0.7149	Intermediate Similarity	NPD5293	Phase 2
0.7149	Intermediate Similarity	NPD5559	Phase 2
0.7149	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3809	Discontinued
0.7143	Intermediate Similarity	NPD2951	Discontinued
0.7136	Intermediate Similarity	NPD5999	Phase 2
0.7136	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD3354	Phase 2
0.713	Intermediate Similarity	NPD4122	Approved
0.713	Intermediate Similarity	NPD4038	Approved
0.713	Intermediate Similarity	NPD4034	Approved
0.713	Intermediate Similarity	NPD4036	Approved
0.713	Intermediate Similarity	NPD4039	Approved
0.713	Intermediate Similarity	NPD32	Approved
0.713	Intermediate Similarity	NPD5632	Approved
0.713	Intermediate Similarity	NPD4035	Approved
0.713	Intermediate Similarity	NPD4037	Approved
0.713	Intermediate Similarity	NPD5901	Discontinued
0.713	Intermediate Similarity	NPD31	Approved
0.713	Intermediate Similarity	NPD4033	Approved
0.713	Intermediate Similarity	NPD3946	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD4418	Discontinued
0.711	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD4558	Phase 2
0.7095	Intermediate Similarity	NPD7886	Phase 2
0.7095	Intermediate Similarity	NPD7885	Phase 2
0.7094	Intermediate Similarity	NPD3925	Approved
0.7093	Intermediate Similarity	NPD5939	Approved
0.7093	Intermediate Similarity	NPD5936	Approved
0.7091	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6962	Phase 2
0.7089	Intermediate Similarity	NPD7688	Phase 1
0.7087	Intermediate Similarity	NPD3326	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6281	Approved
0.7083	Intermediate Similarity	NPD5896	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD6550	Discontinued
0.7074	Intermediate Similarity	NPD3257	Approved
0.7073	Intermediate Similarity	NPD8101	Phase 3
0.7069	Intermediate Similarity	NPD5850	Phase 3
0.7067	Intermediate Similarity	NPD7452	Approved
0.7067	Intermediate Similarity	NPD7453	Approved
0.7061	Intermediate Similarity	NPD7225	Discontinued
0.7059	Intermediate Similarity	NPD9705	Discontinued
0.7059	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD112	Approved
0.7053	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD6228	Discontinued
0.7052	Intermediate Similarity	NPD7708	Approved
0.7051	Intermediate Similarity	NPD2336	Approved
0.7043	Intermediate Similarity	NPD5612	Discontinued
0.704	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1483	Discontinued
0.7036	Intermediate Similarity	NPD4894	Discontinued
0.7035	Intermediate Similarity	NPD5658	Approved
0.7029	Intermediate Similarity	NPD6223	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD4850	Phase 1
0.7028	Intermediate Similarity	NPD2479	Phase 3
0.7028	Intermediate Similarity	NPD6293	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD2481	Approved
0.7027	Intermediate Similarity	NPD6479	Discontinued
0.7022	Intermediate Similarity	NPD5601	Phase 2
0.702	Intermediate Similarity	NPD6460	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7555	Discontinued
0.7	Intermediate Similarity	NPD6961	Discontinued
0.6992	Remote Similarity	NPD8358	Approved
0.6991	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD3746	Discontinued
0.6987	Remote Similarity	NPD4885	Approved
0.6987	Remote Similarity	NPD5151	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD1078	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3825	Phase 3
0.6982	Remote Similarity	NPD2177	Approved
0.6982	Remote Similarity	NPD2175	Phase 3
0.6982	Remote Similarity	NPD2176	Approved
0.698	Remote Similarity	NPD6230	Discontinued
0.6979	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6969	Phase 2
0.6975	Remote Similarity	NPD6968	Phase 2
0.6971	Remote Similarity	NPD5469	Phase 3
0.697	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5147	Discontinued
0.6966	Remote Similarity	NPD4881	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD3258	Approved
0.6951	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1867	Approved
0.6943	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD4372	Phase 1
0.6941	Remote Similarity	NPD7803	Approved
0.6941	Remote Similarity	NPD5450	Discontinued
0.693	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.693	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2307	Discontinued
0.6923	Remote Similarity	NPD7678	Clinical (unspecified phase)
0.692	Remote Similarity	NPD3263	Phase 3
0.692	Remote Similarity	NPD8463	Approved

Structure

NPC74575 OpenBabel07101719522D 21 24 0 0 0 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 2.7272 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 0.8660 -0.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0.1294 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 3.7160 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 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11097799
ChEMBL	CHEMBL1651052
ZINC

Physicochemical Properties

Molecular Weight:	276.09
ALogP:	-1.0655
MLogP:	2.89
XLogP:	2.548
# Rotatable Bonds:	3
Polar Surface Area:	65.21
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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