NPASS Natural Product

Natural Product: NPC475754

Natural Product ID:	NPC475754
Common Name:	(-)-Asimilobine-2-O-Beta-D-Glucoside
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[[(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C23H27NO7
Standard InCHIKey:	PPZMUQMLULQLGP-FHBOTZLTSA-N
Standard InCHI:	InChI=1S/C23H27NO7/c1-29-22-15(30-23-21(28)20(27)19(26)16(10-25)31-23)9-12-6-7-24-14-8-11-4-2-3-5-13(11)18(22)17(12)14/h2-5,9,14,16,19-21,23-28H,6-8,10H2,1H3/t14-,16-,19-,20+,21-,23-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3CCN[C@H]4c3c(c2OC)c2ccccc2C4)[C@@H]([C@H]([C@@H]1O)O)O
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
NPO22151	Stephania pierrei	Species	Menispermaceae	Eukaryota	tubers			PMID[8254346]

Biological Activity

Activity Type	# Activity
ED50	14

Activity Type	# Activity
Cell Line	7
Organism	2
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	24398288
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	>	20	ug/ml	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	>	10000	ug/ml	19604701
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	>	10000	ug/ml	23747804
NPT2	Others	Unspecified		ED50	>	20	ug/ml	10.1007/s00044-013-0720-3
NPT453	Cell Line	HT-1080	Homo sapiens	ED50	>	20	ug/ml	10.1007/s00044-013-0720-3
NPT2	Others	Unspecified		ED50	>	20	ug/ml	10.1007/s00044-013-0803-1
NPT762	Cell Line	A-431	Homo sapiens	ED50	>	20	ug/ml	14643343
NPT168	Cell Line	P388	Mus musculus	ED50	>	20	ug/ml	14643343
NPT2	Others	Unspecified		ED50	>	20	ug/ml	14643343
NPT91	Cell Line	KB	Homo sapiens	ED50	>	20	ug/ml	16413779
NPT2	Others	Unspecified		ED50	>	20	ug/ml	16413779
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	>	20	ug/ml	9322358
NPT2	Others	Unspecified		ED50	>	20	ug/ml	7760077

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 NPC475754 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	232
0.1-0.2	1204
0.2-0.3	3509
0.3-0.4	7705
0.4-0.5	5262
0.5-0.6	7525
0.6-0.7	4672
0.7-0.8	605
0.8-0.85	94
0.85-0.9	76
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9143	High Similarity	NPC135772
0.9029	High Similarity	NPC476574
0.9029	High Similarity	NPC477561
0.9029	High Similarity	NPC312918
0.9029	High Similarity	NPC155442
0.8977	High Similarity	NPC476575
0.896	High Similarity	NPC66341
0.896	High Similarity	NPC192135
0.896	High Similarity	NPC477020
0.8953	High Similarity	NPC6152
0.8944	High Similarity	NPC117717
0.8933	High Similarity	NPC57036
0.892	High Similarity	NPC474506
0.892	High Similarity	NPC32413
0.8908	High Similarity	NPC477558
0.8883	High Similarity	NPC476576
0.8883	High Similarity	NPC186546
0.887	High Similarity	NPC275132
0.887	High Similarity	NPC248642
0.8864	High Similarity	NPC267408
0.8864	High Similarity	NPC470879
0.8864	High Similarity	NPC258695
0.8844	High Similarity	NPC69712
0.8844	High Similarity	NPC26240
0.8844	High Similarity	NPC477562
0.882	High Similarity	NPC156576
0.8807	High Similarity	NPC23219
0.8807	High Similarity	NPC320223
0.8807	High Similarity	NPC114364
0.8779	High Similarity	NPC304659
0.8779	High Similarity	NPC86144
0.8757	High Similarity	NPC126284
0.8757	High Similarity	NPC474507
0.875	High Similarity	NPC112575
0.8736	High Similarity	NPC152212
0.8728	High Similarity	NPC247389
0.8693	High Similarity	NPC128560
0.8693	High Similarity	NPC199465
0.8693	High Similarity	NPC229166
0.8671	High Similarity	NPC476573
0.8671	High Similarity	NPC476432
0.8671	High Similarity	NPC24264
0.8671	High Similarity	NPC35627
0.8671	High Similarity	NPC81247
0.8671	High Similarity	NPC219341
0.8663	High Similarity	NPC189470
0.8644	High Similarity	NPC148709
0.8644	High Similarity	NPC476577
0.8644	High Similarity	NPC173416
0.8621	High Similarity	NPC117188
0.8621	High Similarity	NPC205421
0.8621	High Similarity	NPC306555
0.8621	High Similarity	NPC474931
0.8621	High Similarity	NPC204947
0.8621	High Similarity	NPC158376
0.8621	High Similarity	NPC12053
0.8621	High Similarity	NPC81218
0.8621	High Similarity	NPC145832
0.8619	High Similarity	NPC214116
0.8613	High Similarity	NPC167546
0.8613	High Similarity	NPC225774
0.8613	High Similarity	NPC16805
0.8613	High Similarity	NPC302527
0.8596	High Similarity	NPC294790
0.8596	High Similarity	NPC148693
0.8596	High Similarity	NPC118633
0.8588	High Similarity	NPC203784
0.8588	High Similarity	NPC170503
0.8588	High Similarity	NPC126519
0.8538	High Similarity	NPC476572
0.8514	High Similarity	NPC298979
0.8514	High Similarity	NPC210918
0.8506	High Similarity	NPC78222
0.8506	High Similarity	NPC212794
0.8506	High Similarity	NPC306843
0.8506	High Similarity	NPC13504
0.8506	High Similarity	NPC196447
0.8506	High Similarity	NPC96603
0.8506	High Similarity	NPC253043
0.8506	High Similarity	NPC136508
0.8506	High Similarity	NPC477563
0.8483	Intermediate Similarity	NPC49353
0.8483	Intermediate Similarity	NPC329969
0.8475	Intermediate Similarity	NPC149090
0.8475	Intermediate Similarity	NPC19520
0.8453	Intermediate Similarity	NPC116284
0.8448	Intermediate Similarity	NPC324144
0.8448	Intermediate Similarity	NPC1229
0.8439	Intermediate Similarity	NPC160298
0.8439	Intermediate Similarity	NPC306902
0.8439	Intermediate Similarity	NPC232924
0.8439	Intermediate Similarity	NPC266753
0.8439	Intermediate Similarity	NPC477559
0.8427	Intermediate Similarity	NPC2314
0.8421	Intermediate Similarity	NPC325871
0.8421	Intermediate Similarity	NPC99659
0.8387	Intermediate Similarity	NPC256124
0.8371	Intermediate Similarity	NPC239775
0.8333	Intermediate Similarity	NPC27410
0.8333	Intermediate Similarity	NPC478093
0.8333	Intermediate Similarity	NPC166014
0.8324	Intermediate Similarity	NPC82763
0.8324	Intermediate Similarity	NPC281581
0.8315	Intermediate Similarity	NPC118274
0.8315	Intermediate Similarity	NPC168753
0.8289	Intermediate Similarity	NPC30182
0.8289	Intermediate Similarity	NPC478092
0.8289	Intermediate Similarity	NPC478091
0.8289	Intermediate Similarity	NPC473589
0.827	Intermediate Similarity	NPC237579
0.8249	Intermediate Similarity	NPC195392
0.8246	Intermediate Similarity	NPC326316
0.8246	Intermediate Similarity	NPC81733
0.8226	Intermediate Similarity	NPC175890
0.8226	Intermediate Similarity	NPC274661
0.8226	Intermediate Similarity	NPC48490
0.8226	Intermediate Similarity	NPC82457
0.8226	Intermediate Similarity	NPC11296
0.8207	Intermediate Similarity	NPC302275
0.8192	Intermediate Similarity	NPC169743
0.8182	Intermediate Similarity	NPC191132
0.8182	Intermediate Similarity	NPC60295
0.8172	Intermediate Similarity	NPC22115
0.8172	Intermediate Similarity	NPC275680
0.8167	Intermediate Similarity	NPC475215
0.8167	Intermediate Similarity	NPC108434
0.8162	Intermediate Similarity	NPC95426
0.8162	Intermediate Similarity	NPC16357
0.8162	Intermediate Similarity	NPC302245
0.8156	Intermediate Similarity	NPC241055
0.8152	Intermediate Similarity	NPC233718
0.8142	Intermediate Similarity	NPC475479
0.8142	Intermediate Similarity	NPC220961
0.8142	Intermediate Similarity	NPC243454
0.8142	Intermediate Similarity	NPC32154
0.8138	Intermediate Similarity	NPC24260
0.8132	Intermediate Similarity	NPC241704
0.8118	Intermediate Similarity	NPC47077
0.8118	Intermediate Similarity	NPC65312
0.8118	Intermediate Similarity	NPC14507
0.8118	Intermediate Similarity	NPC139783
0.8112	Intermediate Similarity	NPC46990
0.8101	Intermediate Similarity	NPC150879
0.8098	Intermediate Similarity	NPC239584
0.809	Intermediate Similarity	NPC276944
0.809	Intermediate Similarity	NPC168409
0.809	Intermediate Similarity	NPC232514
0.809	Intermediate Similarity	NPC238530
0.8079	Intermediate Similarity	NPC60186
0.8077	Intermediate Similarity	NPC187678
0.8054	Intermediate Similarity	NPC299990
0.8054	Intermediate Similarity	NPC73492
0.8046	Intermediate Similarity	NPC477564
0.8046	Intermediate Similarity	NPC2295
0.8045	Intermediate Similarity	NPC223077
0.8045	Intermediate Similarity	NPC193853
0.8045	Intermediate Similarity	NPC124657
0.8045	Intermediate Similarity	NPC56887
0.8035	Intermediate Similarity	NPC76213
0.8035	Intermediate Similarity	NPC277669
0.8034	Intermediate Similarity	NPC475393
0.8032	Intermediate Similarity	NPC206900
0.8023	Intermediate Similarity	NPC207824
0.8023	Intermediate Similarity	NPC60538
0.8011	Intermediate Similarity	NPC109925
0.8011	Intermediate Similarity	NPC311991
0.8	Intermediate Similarity	NPC138487
0.8	Intermediate Similarity	NPC244606
0.8	Intermediate Similarity	NPC286119
0.8	Intermediate Similarity	NPC216459
0.8	Intermediate Similarity	NPC41178
0.8	Intermediate Similarity	NPC181653
0.8	Intermediate Similarity	NPC156728
0.8	Intermediate Similarity	NPC190332
0.8	Intermediate Similarity	NPC305847
0.7989	Intermediate Similarity	NPC15919
0.7989	Intermediate Similarity	NPC209377
0.7978	Intermediate Similarity	NPC304675
0.7966	Intermediate Similarity	NPC477080
0.7966	Intermediate Similarity	NPC7393
0.7966	Intermediate Similarity	NPC111485
0.7957	Intermediate Similarity	NPC239824
0.7957	Intermediate Similarity	NPC271013
0.7957	Intermediate Similarity	NPC217748
0.7957	Intermediate Similarity	NPC15414
0.7957	Intermediate Similarity	NPC49075
0.7957	Intermediate Similarity	NPC182052
0.7957	Intermediate Similarity	NPC258657
0.7957	Intermediate Similarity	NPC302449
0.7957	Intermediate Similarity	NPC311973
0.7957	Intermediate Similarity	NPC290005
0.7957	Intermediate Similarity	NPC90998
0.7957	Intermediate Similarity	NPC223690
0.7957	Intermediate Similarity	NPC30779
0.7957	Intermediate Similarity	NPC185639
0.7957	Intermediate Similarity	NPC285931
0.7957	Intermediate Similarity	NPC328155
0.7957	Intermediate Similarity	NPC251735
0.7957	Intermediate Similarity	NPC181796
0.7957	Intermediate Similarity	NPC229373

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475754 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	694
0.2-0.3	948
0.3-0.4	2196
0.4-0.5	2552
0.5-0.6	1692
0.6-0.7	746
0.7-0.8	150
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8352	Intermediate Similarity	NPD3051	Approved
0.8202	Intermediate Similarity	NPD2969	Approved
0.8202	Intermediate Similarity	NPD2970	Approved
0.8171	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD27	Approved
0.8056	Intermediate Similarity	NPD2489	Approved
0.8021	Intermediate Similarity	NPD7906	Approved
0.8	Intermediate Similarity	NPD7313	Approved
0.8	Intermediate Similarity	NPD7310	Approved
0.8	Intermediate Similarity	NPD7312	Approved
0.8	Intermediate Similarity	NPD7311	Approved
0.7968	Intermediate Similarity	NPD4663	Approved
0.7957	Intermediate Similarity	NPD8053	Approved
0.7957	Intermediate Similarity	NPD8054	Approved
0.7957	Intermediate Similarity	NPD7309	Approved
0.7923	Intermediate Similarity	NPD8156	Discontinued
0.7919	Intermediate Similarity	NPD6031	Approved
0.7919	Intermediate Similarity	NPD6030	Approved
0.7903	Intermediate Similarity	NPD4577	Approved
0.7903	Intermediate Similarity	NPD4578	Approved
0.7869	Intermediate Similarity	NPD8251	Approved
0.7869	Intermediate Similarity	NPD8252	Approved
0.7869	Intermediate Similarity	NPD8099	Discontinued
0.7857	Intermediate Similarity	NPD4481	Phase 3
0.7853	Intermediate Similarity	NPD2977	Approved
0.7853	Intermediate Similarity	NPD2978	Approved
0.7803	Intermediate Similarity	NPD4584	Approved
0.7797	Intermediate Similarity	NPD7298	Approved
0.7754	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD4772	Phase 2
0.774	Intermediate Similarity	NPD4773	Phase 2
0.7714	Intermediate Similarity	NPD4727	Phase 1
0.7661	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD6071	Discontinued
0.7644	Intermediate Similarity	NPD2421	Approved
0.7644	Intermediate Similarity	NPD2420	Approved
0.7637	Intermediate Similarity	NPD4666	Phase 3
0.7634	Intermediate Similarity	NPD42	Phase 2
0.7634	Intermediate Similarity	NPD6042	Phase 2
0.763	Intermediate Similarity	NPD5160	Discontinued
0.7611	Intermediate Similarity	NPD2560	Approved
0.7611	Intermediate Similarity	NPD2563	Approved
0.7586	Intermediate Similarity	NPD3845	Phase 1
0.7586	Intermediate Similarity	NPD2422	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD5709	Phase 3
0.7563	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2975	Approved
0.7551	Intermediate Similarity	NPD2973	Approved
0.7551	Intermediate Similarity	NPD2974	Approved
0.7529	Intermediate Similarity	NPD5241	Discontinued
0.7529	Intermediate Similarity	NPD2677	Approved
0.7514	Intermediate Similarity	NPD4162	Approved
0.7514	Intermediate Similarity	NPD6674	Discontinued
0.75	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD2494	Approved
0.7487	Intermediate Similarity	NPD3452	Approved
0.7487	Intermediate Similarity	NPD3450	Approved
0.7487	Intermediate Similarity	NPD2493	Approved
0.7474	Intermediate Similarity	NPD2490	Approved
0.7474	Intermediate Similarity	NPD2488	Approved
0.7458	Intermediate Similarity	NPD3647	Clinical (unspecified phase)
0.7437	Intermediate Similarity	NPD4580	Approved
0.7435	Intermediate Similarity	NPD2968	Approved
0.7435	Intermediate Similarity	NPD2971	Approved
0.7432	Intermediate Similarity	NPD7833	Phase 2
0.7432	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD7831	Phase 2
0.7416	Intermediate Similarity	NPD5976	Discontinued
0.7414	Intermediate Similarity	NPD3060	Approved
0.7405	Intermediate Similarity	NPD6107	Approved
0.7384	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD7827	Phase 1
0.7376	Intermediate Similarity	NPD4582	Approved
0.7376	Intermediate Similarity	NPD4583	Approved
0.7351	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4420	Approved
0.7327	Intermediate Similarity	NPD4004	Approved
0.7327	Intermediate Similarity	NPD4002	Approved
0.7306	Intermediate Similarity	NPD6851	Approved
0.7306	Intermediate Similarity	NPD6853	Approved
0.7303	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD6788	Approved
0.7283	Intermediate Similarity	NPD2155	Approved
0.7283	Intermediate Similarity	NPD2156	Approved
0.7283	Intermediate Similarity	NPD2154	Approved
0.7278	Intermediate Similarity	NPD3687	Approved
0.7278	Intermediate Similarity	NPD3686	Approved
0.7277	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6297	Approved
0.7268	Intermediate Similarity	NPD5087	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD1774	Approved
0.724	Intermediate Similarity	NPD7039	Approved
0.724	Intermediate Similarity	NPD7038	Approved
0.7232	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6997	Phase 2
0.7213	Intermediate Similarity	NPD3382	Approved
0.7213	Intermediate Similarity	NPD3384	Approved
0.7213	Intermediate Similarity	NPD3383	Approved
0.7212	Intermediate Similarity	NPD8153	Approved
0.7212	Intermediate Similarity	NPD8152	Approved
0.7207	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD1424	Approved
0.7206	Intermediate Similarity	NPD4040	Phase 1
0.72	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD2898	Approved
0.7192	Intermediate Similarity	NPD5005	Approved
0.7192	Intermediate Similarity	NPD5006	Approved
0.719	Intermediate Similarity	NPD7047	Phase 3
0.7183	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD3933	Discontinued
0.7173	Intermediate Similarity	NPD5096	Phase 3
0.7173	Intermediate Similarity	NPD5095	Phase 3
0.7163	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD7783	Phase 2
0.7151	Intermediate Similarity	NPD7598	Phase 2
0.7143	Intermediate Similarity	NPD4017	Approved
0.7143	Intermediate Similarity	NPD1632	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD5150	Phase 2
0.7129	Intermediate Similarity	NPD8095	Phase 1
0.7119	Intermediate Similarity	NPD5061	Approved
0.7119	Intermediate Similarity	NPD5177	Phase 3
0.7119	Intermediate Similarity	NPD5062	Approved
0.7114	Intermediate Similarity	NPD6284	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3936	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD3057	Approved
0.7107	Intermediate Similarity	NPD6841	Approved
0.7107	Intermediate Similarity	NPD6843	Phase 3
0.7107	Intermediate Similarity	NPD6842	Approved
0.7095	Intermediate Similarity	NPD3122	Phase 3
0.7093	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6723	Discontinued
0.709	Intermediate Similarity	NPD4010	Discontinued
0.7086	Intermediate Similarity	NPD4108	Discontinued
0.7072	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD52	Approved
0.7072	Intermediate Similarity	NPD2676	Approved
0.7072	Intermediate Similarity	NPD2675	Approved
0.7072	Intermediate Similarity	NPD7526	Approved
0.7071	Intermediate Similarity	NPD2845	Phase 2
0.7071	Intermediate Similarity	NPD2843	Phase 2
0.7065	Intermediate Similarity	NPD6072	Discontinued
0.7059	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4055	Discovery
0.7056	Intermediate Similarity	NPD3857	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7262	Phase 1
0.7039	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD3640	Phase 3
0.7033	Intermediate Similarity	NPD3641	Approved
0.7033	Intermediate Similarity	NPD3639	Approved
0.7026	Intermediate Similarity	NPD7549	Discontinued
0.7024	Intermediate Similarity	NPD2972	Approved
0.7024	Intermediate Similarity	NPD3533	Approved
0.7017	Intermediate Similarity	NPD3536	Discontinued
0.7005	Intermediate Similarity	NPD7999	Approved
0.7	Intermediate Similarity	NPD6666	Approved
0.7	Intermediate Similarity	NPD5676	Approved
0.7	Intermediate Similarity	NPD6667	Approved
0.6995	Remote Similarity	NPD4873	Discontinued
0.6994	Remote Similarity	NPD4475	Approved
0.6994	Remote Similarity	NPD4474	Approved
0.699	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5772	Approved
0.6989	Remote Similarity	NPD5773	Approved
0.6978	Remote Similarity	NPD6090	Discontinued
0.6971	Remote Similarity	NPD817	Approved
0.6971	Remote Similarity	NPD3052	Approved
0.6971	Remote Similarity	NPD823	Approved
0.6971	Remote Similarity	NPD3054	Approved
0.6971	Remote Similarity	NPD7584	Approved
0.6957	Remote Similarity	NPD4005	Discontinued
0.6954	Remote Similarity	NPD3110	Approved
0.6954	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD3597	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD3109	Approved
0.6942	Remote Similarity	NPD3448	Approved
0.6942	Remote Similarity	NPD2491	Approved
0.6938	Remote Similarity	NPD4859	Phase 1
0.6935	Remote Similarity	NPD5722	Discontinued
0.6935	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD5720	Discontinued
0.6927	Remote Similarity	NPD6779	Approved
0.6927	Remote Similarity	NPD6776	Approved
0.6927	Remote Similarity	NPD6781	Approved
0.6927	Remote Similarity	NPD6782	Approved
0.6927	Remote Similarity	NPD6778	Approved
0.6927	Remote Similarity	NPD4236	Phase 3
0.6927	Remote Similarity	NPD6777	Approved
0.6927	Remote Similarity	NPD6780	Approved
0.6927	Remote Similarity	NPD4237	Approved
0.6927	Remote Similarity	NPD4107	Approved
0.6923	Remote Similarity	NPD4123	Phase 3
0.6919	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD4166	Phase 2
0.691	Remote Similarity	NPD1375	Discontinued
0.6898	Remote Similarity	NPD4585	Approved
0.6898	Remote Similarity	NPD8455	Phase 2

Structure

NPC475754 OpenBabel07101718332D 31 35 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4557 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 -1.4757 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7036 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 2 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 0.8660 -0.5000 0.0000 C 0 0 2 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 29 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 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 10 1 6 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 27 1 6 0 0 0 21 23 1 0 0 0 0 21 28 1 1 0 0 0 22 29 1 0 0 0 0 23 30 1 6 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	158546
ChEMBL	CHEMBL514235
ZINC

Physicochemical Properties

Molecular Weight:	429.18
ALogP:	-2.4002
MLogP:	3.11
XLogP:	2.103
# Rotatable Bonds:	9
Polar Surface Area:	120.64
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	31

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