NPASS Natural Product

Natural Product: NPC18306

Natural Product ID:	NPC18306
Common Name:	Narceine
IUPAC Name:	6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate
Synonyms:	Narceine
Molecular Formula:	C23H27NO8
Standard InCHIKey:	DEXMFYZAHXMZNM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
Canonical SMILES:	COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO31048	Papaver sommiferum	Species	Papaveraceae	Eukaryota	TCM_Taiwan*
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	TCM_Taiwan*
NPO10176	Chrozophora prostrata	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	UNPD*
NPO7312	Aplidium multiplicatum	Species	Polyclinidae	Eukaryota	UNPD*
NPO2466	Aloe microstigma	Species	Asphodelaceae	Eukaryota	UNPD*
NPO29665	Papaveris pericarpium	NA	NA	NA	TCMSP*
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	>	200	ug/ml	1710653

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 NPC18306 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	209
0.1-0.2	998
0.2-0.3	2564
0.3-0.4	6376
0.4-0.5	6559
0.5-0.6	3288
0.6-0.7	5632
0.7-0.8	5110
0.8-0.85	151
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8538	High Similarity	NPC474770
0.8503	High Similarity	NPC234152
0.8462	Intermediate Similarity	NPC226708
0.8457	Intermediate Similarity	NPC471180
0.8432	Intermediate Similarity	NPC83019
0.8418	Intermediate Similarity	NPC178737
0.8413	Intermediate Similarity	NPC80472
0.8378	Intermediate Similarity	NPC204580
0.8372	Intermediate Similarity	NPC62518
0.8372	Intermediate Similarity	NPC215375
0.8363	Intermediate Similarity	NPC301897
0.8343	Intermediate Similarity	NPC104353
0.8333	Intermediate Similarity	NPC61141
0.8315	Intermediate Similarity	NPC471181
0.8314	Intermediate Similarity	NPC474990
0.8314	Intermediate Similarity	NPC167595
0.8313	Intermediate Similarity	NPC224687
0.8313	Intermediate Similarity	NPC296575
0.8304	Intermediate Similarity	NPC38898
0.8294	Intermediate Similarity	NPC35544
0.8294	Intermediate Similarity	NPC104728
0.8286	Intermediate Similarity	NPC475865
0.8286	Intermediate Similarity	NPC300984
0.8281	Intermediate Similarity	NPC46990
0.8276	Intermediate Similarity	NPC295009
0.8276	Intermediate Similarity	NPC260640
0.827	Intermediate Similarity	NPC469815
0.827	Intermediate Similarity	NPC469816
0.8268	Intermediate Similarity	NPC477881
0.8266	Intermediate Similarity	NPC325122
0.8263	Intermediate Similarity	NPC88345
0.8254	Intermediate Similarity	NPC202771
0.8254	Intermediate Similarity	NPC328700
0.8254	Intermediate Similarity	NPC119818
0.8254	Intermediate Similarity	NPC2173
0.8249	Intermediate Similarity	NPC67978
0.8249	Intermediate Similarity	NPC303581
0.8246	Intermediate Similarity	NPC478213
0.8246	Intermediate Similarity	NPC57211
0.8239	Intermediate Similarity	NPC474301
0.8235	Intermediate Similarity	NPC220577
0.8229	Intermediate Similarity	NPC469512
0.8229	Intermediate Similarity	NPC76687
0.8218	Intermediate Similarity	NPC225624
0.8218	Intermediate Similarity	NPC285973
0.8212	Intermediate Similarity	NPC469506
0.8198	Intermediate Similarity	NPC79998
0.8197	Intermediate Similarity	NPC474009
0.8187	Intermediate Similarity	NPC52623
0.8187	Intermediate Similarity	NPC153008
0.8187	Intermediate Similarity	NPC148497
0.8182	Intermediate Similarity	NPC469518
0.8182	Intermediate Similarity	NPC469475
0.8171	Intermediate Similarity	NPC94155
0.8171	Intermediate Similarity	NPC239890
0.8171	Intermediate Similarity	NPC303565
0.8171	Intermediate Similarity	NPC209411
0.8166	Intermediate Similarity	NPC172329
0.8166	Intermediate Similarity	NPC2569
0.8161	Intermediate Similarity	NPC125713
0.8158	Intermediate Similarity	NPC286135
0.8156	Intermediate Similarity	NPC308267
0.8156	Intermediate Similarity	NPC477883
0.8156	Intermediate Similarity	NPC212748
0.815	Intermediate Similarity	NPC150227
0.815	Intermediate Similarity	NPC54928
0.8146	Intermediate Similarity	NPC227683
0.8146	Intermediate Similarity	NPC116745
0.8138	Intermediate Similarity	NPC46744
0.8138	Intermediate Similarity	NPC73020
0.8138	Intermediate Similarity	NPC70290
0.8138	Intermediate Similarity	NPC215098
0.8138	Intermediate Similarity	NPC124302
0.8138	Intermediate Similarity	NPC14622
0.8136	Intermediate Similarity	NPC88243
0.8132	Intermediate Similarity	NPC477880
0.8132	Intermediate Similarity	NPC477882
0.8129	Intermediate Similarity	NPC279061
0.8128	Intermediate Similarity	NPC125924
0.8125	Intermediate Similarity	NPC125991
0.8125	Intermediate Similarity	NPC469575
0.8114	Intermediate Similarity	NPC269906
0.8107	Intermediate Similarity	NPC93034
0.8107	Intermediate Similarity	NPC119660
0.8103	Intermediate Similarity	NPC77679
0.8103	Intermediate Similarity	NPC84935
0.8103	Intermediate Similarity	NPC190020
0.8101	Intermediate Similarity	NPC99613
0.8101	Intermediate Similarity	NPC49487
0.8092	Intermediate Similarity	NPC478238
0.8092	Intermediate Similarity	NPC199926
0.809	Intermediate Similarity	NPC113093
0.8084	Intermediate Similarity	NPC119663
0.8081	Intermediate Similarity	NPC474993
0.8081	Intermediate Similarity	NPC68882
0.8079	Intermediate Similarity	NPC474350
0.8077	Intermediate Similarity	NPC473713
0.807	Intermediate Similarity	NPC62354
0.8068	Intermediate Similarity	NPC162668
0.8053	Intermediate Similarity	NPC120671
0.8053	Intermediate Similarity	NPC314100
0.8053	Intermediate Similarity	NPC72788
0.8053	Intermediate Similarity	NPC226652
0.8046	Intermediate Similarity	NPC477380
0.8046	Intermediate Similarity	NPC227062
0.8046	Intermediate Similarity	NPC109765
0.8045	Intermediate Similarity	NPC76482
0.8045	Intermediate Similarity	NPC311912
0.8045	Intermediate Similarity	NPC234331
0.8043	Intermediate Similarity	NPC170203
0.8035	Intermediate Similarity	NPC475895
0.8035	Intermediate Similarity	NPC244371
0.8034	Intermediate Similarity	NPC165720
0.8034	Intermediate Similarity	NPC475738
0.8034	Intermediate Similarity	NPC86469
0.8034	Intermediate Similarity	NPC267153
0.8034	Intermediate Similarity	NPC477884
0.8032	Intermediate Similarity	NPC470646
0.8024	Intermediate Similarity	NPC49108
0.8024	Intermediate Similarity	NPC250755
0.8023	Intermediate Similarity	NPC93739
0.8023	Intermediate Similarity	NPC200773
0.8023	Intermediate Similarity	NPC240768
0.8023	Intermediate Similarity	NPC262623
0.8023	Intermediate Similarity	NPC474763
0.8023	Intermediate Similarity	NPC151425
0.8022	Intermediate Similarity	NPC146803
0.8022	Intermediate Similarity	NPC236327
0.8022	Intermediate Similarity	NPC290304
0.8012	Intermediate Similarity	NPC92722
0.8012	Intermediate Similarity	NPC102003
0.8012	Intermediate Similarity	NPC37220
0.8011	Intermediate Similarity	NPC235575
0.8011	Intermediate Similarity	NPC470642
0.8011	Intermediate Similarity	NPC200594
0.8011	Intermediate Similarity	NPC239818
0.8011	Intermediate Similarity	NPC223375
0.8011	Intermediate Similarity	NPC218471
0.8011	Intermediate Similarity	NPC158226
0.8011	Intermediate Similarity	NPC475825
0.8011	Intermediate Similarity	NPC472386
0.8	Intermediate Similarity	NPC258644
0.8	Intermediate Similarity	NPC178976
0.8	Intermediate Similarity	NPC37543
0.8	Intermediate Similarity	NPC88557
0.8	Intermediate Similarity	NPC211309
0.8	Intermediate Similarity	NPC202495
0.8	Intermediate Similarity	NPC229687
0.8	Intermediate Similarity	NPC310206
0.8	Intermediate Similarity	NPC199463
0.8	Intermediate Similarity	NPC477885
0.8	Intermediate Similarity	NPC304821
0.8	Intermediate Similarity	NPC207239
0.7989	Intermediate Similarity	NPC212290
0.7989	Intermediate Similarity	NPC31018
0.7989	Intermediate Similarity	NPC284353
0.7989	Intermediate Similarity	NPC174734
0.7989	Intermediate Similarity	NPC474042
0.7989	Intermediate Similarity	NPC254163
0.7989	Intermediate Similarity	NPC320471
0.7989	Intermediate Similarity	NPC83049
0.7989	Intermediate Similarity	NPC255807
0.7989	Intermediate Similarity	NPC29160
0.7989	Intermediate Similarity	NPC82592
0.7989	Intermediate Similarity	NPC118162
0.7989	Intermediate Similarity	NPC16082
0.7988	Intermediate Similarity	NPC87295
0.7978	Intermediate Similarity	NPC156635
0.7978	Intermediate Similarity	NPC88043
0.7978	Intermediate Similarity	NPC110257
0.7978	Intermediate Similarity	NPC470178
0.7978	Intermediate Similarity	NPC473562
0.7978	Intermediate Similarity	NPC133065
0.7978	Intermediate Similarity	NPC196771
0.7978	Intermediate Similarity	NPC284007
0.7977	Intermediate Similarity	NPC149889
0.7977	Intermediate Similarity	NPC308555
0.7977	Intermediate Similarity	NPC475116
0.7977	Intermediate Similarity	NPC292460
0.7977	Intermediate Similarity	NPC312338
0.7968	Intermediate Similarity	NPC174486
0.7968	Intermediate Similarity	NPC105591
0.7968	Intermediate Similarity	NPC475360
0.7967	Intermediate Similarity	NPC121400
0.7967	Intermediate Similarity	NPC175230
0.7967	Intermediate Similarity	NPC329816
0.7967	Intermediate Similarity	NPC172033
0.7967	Intermediate Similarity	NPC88560
0.7967	Intermediate Similarity	NPC98776
0.7966	Intermediate Similarity	NPC311740
0.7965	Intermediate Similarity	NPC96501
0.7965	Intermediate Similarity	NPC239363
0.7965	Intermediate Similarity	NPC472279
0.7965	Intermediate Similarity	NPC85131
0.7965	Intermediate Similarity	NPC156953
0.7965	Intermediate Similarity	NPC295036
0.7965	Intermediate Similarity	NPC470107
0.7956	Intermediate Similarity	NPC17219
0.7956	Intermediate Similarity	NPC105511
0.7956	Intermediate Similarity	NPC72249

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC18306 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	674
0.2-0.3	1224
0.3-0.4	2223
0.4-0.5	2493
0.5-0.6	1519
0.6-0.7	645
0.7-0.8	209
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8254	Intermediate Similarity	NPD5005	Approved
0.8254	Intermediate Similarity	NPD5006	Approved
0.8229	Intermediate Similarity	NPD6232	Discontinued
0.8192	Intermediate Similarity	NPD7473	Discontinued
0.8148	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD3818	Discontinued
0.8138	Intermediate Similarity	NPD4420	Approved
0.8107	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD5242	Approved
0.8033	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD6385	Approved
0.7919	Intermediate Similarity	NPD6386	Approved
0.7874	Intermediate Similarity	NPD37	Approved
0.7841	Intermediate Similarity	NPD3882	Suspended
0.7826	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD5711	Approved
0.7821	Intermediate Similarity	NPD5710	Approved
0.7784	Intermediate Similarity	NPD3817	Phase 2
0.776	Intermediate Similarity	NPD7074	Phase 3
0.774	Intermediate Similarity	NPD4967	Phase 2
0.774	Intermediate Similarity	NPD4965	Approved
0.774	Intermediate Similarity	NPD4966	Approved
0.773	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD7819	Suspended
0.7727	Intermediate Similarity	NPD2801	Approved
0.7705	Intermediate Similarity	NPD7054	Approved
0.7692	Intermediate Similarity	NPD2654	Approved
0.767	Intermediate Similarity	NPD1934	Approved
0.7667	Intermediate Similarity	NPD7199	Phase 2
0.7663	Intermediate Similarity	NPD7472	Approved
0.7654	Intermediate Similarity	NPD6234	Discontinued
0.7638	Intermediate Similarity	NPD8151	Discontinued
0.7616	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD5494	Approved
0.7598	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD7296	Approved
0.7588	Intermediate Similarity	NPD7701	Phase 2
0.7584	Intermediate Similarity	NPD5978	Approved
0.7584	Intermediate Similarity	NPD5353	Approved
0.7584	Intermediate Similarity	NPD5977	Approved
0.7582	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD3926	Phase 2
0.7572	Intermediate Similarity	NPD2533	Approved
0.7572	Intermediate Similarity	NPD2532	Approved
0.7572	Intermediate Similarity	NPD2534	Approved
0.7542	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD7808	Phase 3
0.7529	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD1465	Phase 2
0.7528	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD6797	Phase 2
0.7525	Intermediate Similarity	NPD8319	Approved
0.7525	Intermediate Similarity	NPD8320	Phase 1
0.7514	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD6777	Approved
0.75	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6779	Approved
0.75	Intermediate Similarity	NPD6781	Approved
0.75	Intermediate Similarity	NPD6778	Approved
0.75	Intermediate Similarity	NPD6776	Approved
0.75	Intermediate Similarity	NPD6782	Approved
0.75	Intermediate Similarity	NPD6780	Approved
0.7487	Intermediate Similarity	NPD6559	Discontinued
0.7487	Intermediate Similarity	NPD7251	Discontinued
0.7475	Intermediate Similarity	NPD7435	Discontinued
0.7459	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6166	Phase 2
0.7442	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD7874	Approved
0.7426	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1240	Approved
0.7416	Intermediate Similarity	NPD6873	Phase 2
0.7414	Intermediate Similarity	NPD1511	Approved
0.7414	Intermediate Similarity	NPD6799	Approved
0.7409	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7404	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD3749	Approved
0.7403	Intermediate Similarity	NPD7075	Discontinued
0.7396	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7038	Approved
0.7394	Intermediate Similarity	NPD7039	Approved
0.7387	Intermediate Similarity	NPD7697	Approved
0.7387	Intermediate Similarity	NPD7698	Approved
0.7387	Intermediate Similarity	NPD7696	Phase 3
0.7385	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD4361	Phase 2
0.7366	Intermediate Similarity	NPD7228	Approved
0.7366	Intermediate Similarity	NPD7930	Approved
0.7366	Intermediate Similarity	NPD7177	Discontinued
0.7363	Intermediate Similarity	NPD919	Approved
0.736	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD6599	Discontinued
0.736	Intermediate Similarity	NPD4380	Phase 2
0.7353	Intermediate Similarity	NPD1510	Phase 2
0.735	Intermediate Similarity	NPD7871	Phase 2
0.735	Intermediate Similarity	NPD7870	Phase 2
0.7337	Intermediate Similarity	NPD1607	Approved
0.7333	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD1512	Approved
0.7318	Intermediate Similarity	NPD7411	Suspended
0.731	Intermediate Similarity	NPD2935	Discontinued
0.7303	Intermediate Similarity	NPD3226	Approved
0.7299	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6801	Discontinued
0.7277	Intermediate Similarity	NPD6973	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7584	Approved
0.7273	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8285	Discontinued
0.7263	Intermediate Similarity	NPD7549	Discontinued
0.7259	Intermediate Similarity	NPD2975	Approved
0.7259	Intermediate Similarity	NPD2973	Approved
0.7259	Intermediate Similarity	NPD2974	Approved
0.7245	Intermediate Similarity	NPD4363	Phase 3
0.7245	Intermediate Similarity	NPD6535	Approved
0.7245	Intermediate Similarity	NPD6534	Approved
0.7245	Intermediate Similarity	NPD4360	Phase 2
0.7241	Intermediate Similarity	NPD3750	Approved
0.7238	Intermediate Similarity	NPD7907	Approved
0.7234	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD7801	Approved
0.722	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD7783	Phase 2
0.7219	Intermediate Similarity	NPD943	Approved
0.7207	Intermediate Similarity	NPD824	Approved
0.72	Intermediate Similarity	NPD2493	Approved
0.72	Intermediate Similarity	NPD2494	Approved
0.7198	Intermediate Similarity	NPD5402	Approved
0.7189	Intermediate Similarity	NPD1247	Approved
0.7176	Intermediate Similarity	NPD447	Suspended
0.7167	Intermediate Similarity	NPD6875	Approved
0.7167	Intermediate Similarity	NPD6876	Approved
0.7164	Intermediate Similarity	NPD6823	Phase 2
0.7159	Intermediate Similarity	NPD7124	Phase 2
0.7158	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6808	Phase 2
0.715	Intermediate Similarity	NPD4580	Approved
0.715	Intermediate Similarity	NPD8059	Phase 3
0.715	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD4107	Approved
0.7143	Intermediate Similarity	NPD6020	Phase 2
0.7143	Intermediate Similarity	NPD6625	Approved
0.7143	Intermediate Similarity	NPD4585	Approved
0.7143	Intermediate Similarity	NPD4665	Approved
0.7143	Intermediate Similarity	NPD2899	Discontinued
0.7143	Intermediate Similarity	NPD4111	Phase 1
0.7136	Intermediate Similarity	NPD7700	Phase 2
0.7136	Intermediate Similarity	NPD7699	Phase 2
0.7135	Intermediate Similarity	NPD7280	Phase 3
0.7135	Intermediate Similarity	NPD7281	Phase 3
0.7128	Intermediate Similarity	NPD7235	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD5090	Approved
0.7127	Intermediate Similarity	NPD7110	Phase 1
0.7127	Intermediate Similarity	NPD5089	Approved
0.7127	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD1549	Phase 2
0.7121	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7240	Approved
0.712	Intermediate Similarity	NPD7685	Pre-registration
0.7119	Intermediate Similarity	NPD4357	Discontinued
0.7114	Intermediate Similarity	NPD3452	Approved
0.7114	Intermediate Similarity	NPD3450	Approved
0.711	Intermediate Similarity	NPD2796	Approved
0.7108	Intermediate Similarity	NPD7583	Approved
0.7107	Intermediate Similarity	NPD6213	Phase 3
0.7107	Intermediate Similarity	NPD6212	Phase 3
0.7107	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7827	Phase 1
0.7097	Intermediate Similarity	NPD6959	Discontinued
0.7095	Intermediate Similarity	NPD920	Approved
0.7094	Intermediate Similarity	NPD4583	Approved
0.7094	Intermediate Similarity	NPD4582	Approved
0.709	Intermediate Similarity	NPD3751	Discontinued
0.7088	Intermediate Similarity	NPD6844	Discontinued
0.7079	Intermediate Similarity	NPD3057	Approved
0.7079	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD6841	Approved
0.7077	Intermediate Similarity	NPD6843	Phase 3
0.7077	Intermediate Similarity	NPD6842	Approved
0.7076	Intermediate Similarity	NPD1933	Approved
0.7076	Intermediate Similarity	NPD230	Phase 1
0.7075	Intermediate Similarity	NPD8366	Approved
0.7074	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7585	Approved
0.7071	Intermediate Similarity	NPD3473	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7999	Approved
0.7052	Intermediate Similarity	NPD3748	Approved
0.7052	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD2978	Approved
0.7049	Intermediate Similarity	NPD2977	Approved

Structure

CID18306 OpenBabel06191715342D 32 34 0 0 0 0 0 0 0 0999 V2000 4.4152 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 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 24 1 0 0 0 0 2 24 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 25 2 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 32 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	86308142;8564
ChEMBL	CHEMBL486305
ZINC

Physicochemical Properties

Molecular Weight:	445.17
ALogP:	-0.4419
MLogP:	3
XLogP:	1.801
# Rotatable Bonds:	16
Polar Surface Area:	103.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	32

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