NPASS Natural Product

Natural Product: NPC327052

Natural Product ID:	NPC327052
Common Name:	Justiflorinol
IUPAC Name:	1,4-bis(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)butane-1,4-dione
Synonyms:	Justiflorinol
Molecular Formula:	C19H16O7
Standard InCHIKey:	YNDXXIPMXGSUGT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H16O7/c20-8-13(19(22)12-2-4-16-18(7-12)26-10-24-16)5-14(21)11-1-3-15-17(6-11)25-9-23-15/h1-4,6-7,13,20H,5,8-10H2
Canonical SMILES:	OCC(C(=O)c1ccc2c(c1)OCO2)CC(=O)c1ccc2c(c1)OCO2
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
NPO20590	Justicia patentiflora	Species	Acanthaceae	Eukaryota		Vietnam		PMID[15921419]
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	leaves			PMID[20954722]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	>	10000	nM	15921419
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	>	140000	nM	20954722
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	281000	nM	20954722
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	140400	nM	20954722

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 NPC327052 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	250
0.1-0.2	1106
0.2-0.3	2097
0.3-0.4	5403
0.4-0.5	7983
0.5-0.6	2908
0.6-0.7	5591
0.7-0.8	5286
0.8-0.85	230
0.85-0.9	33
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9149	High Similarity	NPC28398
0.9091	High Similarity	NPC46880
0.8947	High Similarity	NPC239818
0.8947	High Similarity	NPC218471
0.8904	High Similarity	NPC24257
0.8904	High Similarity	NPC153620
0.8836	High Similarity	NPC30890
0.8808	High Similarity	NPC254163
0.88	High Similarity	NPC308555
0.8759	High Similarity	NPC137920
0.8759	High Similarity	NPC86455
0.8759	High Similarity	NPC125134
0.875	High Similarity	NPC261090
0.8732	High Similarity	NPC102260
0.8732	High Similarity	NPC230968
0.8725	High Similarity	NPC37220
0.8705	High Similarity	NPC477694
0.8705	High Similarity	NPC477705
0.8699	High Similarity	NPC46161
0.8699	High Similarity	NPC239608
0.869	High Similarity	NPC104956
0.8643	High Similarity	NPC477706
0.8639	High Similarity	NPC229787
0.8623	High Similarity	NPC286683
0.859	High Similarity	NPC76687
0.8571	High Similarity	NPC474990
0.8553	High Similarity	NPC104728
0.8553	High Similarity	NPC35544
0.8552	High Similarity	NPC470855
0.8543	High Similarity	NPC234152
0.8543	High Similarity	NPC62354
0.8526	High Similarity	NPC99968
0.8523	High Similarity	NPC476336
0.8523	High Similarity	NPC88345
0.8521	High Similarity	NPC205915
0.8497	Intermediate Similarity	NPC476364
0.8493	Intermediate Similarity	NPC282291
0.8493	Intermediate Similarity	NPC166137
0.8487	Intermediate Similarity	NPC151425
0.8462	Intermediate Similarity	NPC19890
0.8462	Intermediate Similarity	NPC110958
0.8456	Intermediate Similarity	NPC224687
0.8456	Intermediate Similarity	NPC296575
0.8451	Intermediate Similarity	NPC50763
0.8446	Intermediate Similarity	NPC15743
0.8418	Intermediate Similarity	NPC100425
0.8418	Intermediate Similarity	NPC475865
0.8417	Intermediate Similarity	NPC213711
0.8417	Intermediate Similarity	NPC40352
0.8411	Intermediate Similarity	NPC474903
0.8408	Intermediate Similarity	NPC209411
0.8408	Intermediate Similarity	NPC239890
0.8397	Intermediate Similarity	NPC62518
0.8397	Intermediate Similarity	NPC215375
0.8397	Intermediate Similarity	NPC68619
0.8387	Intermediate Similarity	NPC261484
0.8377	Intermediate Similarity	NPC25127
0.8377	Intermediate Similarity	NPC478213
0.8365	Intermediate Similarity	NPC475738
0.8355	Intermediate Similarity	NPC12854
0.8354	Intermediate Similarity	NPC61141
0.8345	Intermediate Similarity	NPC90431
0.8345	Intermediate Similarity	NPC120066
0.8344	Intermediate Similarity	NPC225624
0.8344	Intermediate Similarity	NPC285973
0.8344	Intermediate Similarity	NPC474770
0.8333	Intermediate Similarity	NPC474691
0.8333	Intermediate Similarity	NPC3982
0.8333	Intermediate Similarity	NPC167595
0.8333	Intermediate Similarity	NPC178737
0.8333	Intermediate Similarity	NPC45404
0.8312	Intermediate Similarity	NPC153008
0.8312	Intermediate Similarity	NPC148497
0.8312	Intermediate Similarity	NPC68882
0.8312	Intermediate Similarity	NPC137813
0.8311	Intermediate Similarity	NPC52664
0.831	Intermediate Similarity	NPC66905
0.8299	Intermediate Similarity	NPC474784
0.8291	Intermediate Similarity	NPC295009
0.8291	Intermediate Similarity	NPC260640
0.8289	Intermediate Similarity	NPC477698
0.8289	Intermediate Similarity	NPC127827
0.8276	Intermediate Similarity	NPC88065
0.8276	Intermediate Similarity	NPC95485
0.8276	Intermediate Similarity	NPC89504
0.8267	Intermediate Similarity	NPC474158
0.8258	Intermediate Similarity	NPC57211
0.8258	Intermediate Similarity	NPC287504
0.8255	Intermediate Similarity	NPC141817
0.8255	Intermediate Similarity	NPC176030
0.8255	Intermediate Similarity	NPC472564
0.8255	Intermediate Similarity	NPC192597
0.8255	Intermediate Similarity	NPC229218
0.8255	Intermediate Similarity	NPC169214
0.8247	Intermediate Similarity	NPC56184
0.8247	Intermediate Similarity	NPC279061
0.8243	Intermediate Similarity	NPC51681
0.8239	Intermediate Similarity	NPC125991
0.8228	Intermediate Similarity	NPC476337
0.8228	Intermediate Similarity	NPC139876
0.8227	Intermediate Similarity	NPC64948
0.8219	Intermediate Similarity	NPC324929
0.8217	Intermediate Similarity	NPC258644
0.8217	Intermediate Similarity	NPC76458
0.8217	Intermediate Similarity	NPC226759
0.8217	Intermediate Similarity	NPC82733
0.8205	Intermediate Similarity	NPC3273
0.8205	Intermediate Similarity	NPC478238
0.8205	Intermediate Similarity	NPC10205
0.8201	Intermediate Similarity	NPC244876
0.82	Intermediate Similarity	NPC473090
0.8194	Intermediate Similarity	NPC52623
0.8187	Intermediate Similarity	NPC110257
0.8182	Intermediate Similarity	NPC215941
0.8182	Intermediate Similarity	NPC134764
0.8182	Intermediate Similarity	NPC319282
0.8182	Intermediate Similarity	NPC275724
0.8182	Intermediate Similarity	NPC244246
0.8182	Intermediate Similarity	NPC32079
0.8182	Intermediate Similarity	NPC164082
0.8182	Intermediate Similarity	NPC65935
0.8182	Intermediate Similarity	NPC311419
0.8182	Intermediate Similarity	NPC171550
0.8182	Intermediate Similarity	NPC137427
0.8182	Intermediate Similarity	NPC123196
0.8176	Intermediate Similarity	NPC94155
0.8176	Intermediate Similarity	NPC223336
0.817	Intermediate Similarity	NPC24193
0.8165	Intermediate Similarity	NPC76211
0.8165	Intermediate Similarity	NPC15764
0.816	Intermediate Similarity	NPC135370
0.816	Intermediate Similarity	NPC212748
0.8153	Intermediate Similarity	NPC471405
0.8138	Intermediate Similarity	NPC327410
0.8137	Intermediate Similarity	NPC180586
0.8137	Intermediate Similarity	NPC474301
0.8137	Intermediate Similarity	NPC165720
0.8129	Intermediate Similarity	NPC36130
0.8129	Intermediate Similarity	NPC134905
0.8129	Intermediate Similarity	NPC220577
0.8125	Intermediate Similarity	NPC469575
0.8121	Intermediate Similarity	NPC162851
0.8121	Intermediate Similarity	NPC218092
0.8121	Intermediate Similarity	NPC246474
0.8121	Intermediate Similarity	NPC290304
0.8121	Intermediate Similarity	NPC236327
0.8117	Intermediate Similarity	NPC205054
0.8117	Intermediate Similarity	NPC227980
0.8117	Intermediate Similarity	NPC475722
0.8116	Intermediate Similarity	NPC225245
0.8113	Intermediate Similarity	NPC472962
0.8113	Intermediate Similarity	NPC472961
0.8112	Intermediate Similarity	NPC304622
0.811	Intermediate Similarity	NPC157522
0.811	Intermediate Similarity	NPC469506
0.8108	Intermediate Similarity	NPC284409
0.8108	Intermediate Similarity	NPC325625
0.8105	Intermediate Similarity	NPC181464
0.8101	Intermediate Similarity	NPC310206
0.8099	Intermediate Similarity	NPC151167
0.8099	Intermediate Similarity	NPC5018
0.8099	Intermediate Similarity	NPC16651
0.8099	Intermediate Similarity	NPC276466
0.8099	Intermediate Similarity	NPC223807
0.8099	Intermediate Similarity	NPC123722
0.8099	Intermediate Similarity	NPC123228
0.8099	Intermediate Similarity	NPC32163
0.8098	Intermediate Similarity	NPC211309
0.8092	Intermediate Similarity	NPC73416
0.8092	Intermediate Similarity	NPC213482
0.8092	Intermediate Similarity	NPC160777
0.8092	Intermediate Similarity	NPC189054
0.8089	Intermediate Similarity	NPC186316
0.8086	Intermediate Similarity	NPC113093
0.8082	Intermediate Similarity	NPC5310
0.8082	Intermediate Similarity	NPC144662
0.8082	Intermediate Similarity	NPC4982
0.8082	Intermediate Similarity	NPC68779
0.8082	Intermediate Similarity	NPC300776
0.8082	Intermediate Similarity	NPC176814
0.8079	Intermediate Similarity	NPC119663
0.8079	Intermediate Similarity	NPC474692
0.8079	Intermediate Similarity	NPC475000
0.8077	Intermediate Similarity	NPC60211
0.8077	Intermediate Similarity	NPC164912
0.8075	Intermediate Similarity	NPC469475
0.8075	Intermediate Similarity	NPC470178
0.8075	Intermediate Similarity	NPC469518
0.8075	Intermediate Similarity	NPC88043
0.8069	Intermediate Similarity	NPC147616
0.8069	Intermediate Similarity	NPC259742
0.8069	Intermediate Similarity	NPC104077
0.8069	Intermediate Similarity	NPC153453
0.8069	Intermediate Similarity	NPC219671
0.8067	Intermediate Similarity	NPC210354
0.8067	Intermediate Similarity	NPC176586
0.8065	Intermediate Similarity	NPC243891
0.8065	Intermediate Similarity	NPC477700
0.8065	Intermediate Similarity	NPC472279
0.8063	Intermediate Similarity	NPC309335

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327052 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	260
0.1-0.2	842
0.2-0.3	1404
0.3-0.4	2411
0.4-0.5	2265
0.5-0.6	1288
0.6-0.7	574
0.7-0.8	114
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8389	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD3818	Discontinued
0.8224	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD3882	Suspended
0.7847	Intermediate Similarity	NPD9494	Approved
0.7834	Intermediate Similarity	NPD7028	Phase 2
0.7778	Intermediate Similarity	NPD2798	Approved
0.7771	Intermediate Similarity	NPD7458	Discontinued
0.7725	Intermediate Similarity	NPD7074	Phase 3
0.7702	Intermediate Similarity	NPD4966	Approved
0.7702	Intermediate Similarity	NPD4967	Phase 2
0.7702	Intermediate Similarity	NPD4965	Approved
0.7698	Intermediate Similarity	NPD5536	Phase 2
0.7692	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD5494	Approved
0.7665	Intermediate Similarity	NPD7054	Approved
0.7654	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD2344	Approved
0.7625	Intermediate Similarity	NPD1934	Approved
0.7625	Intermediate Similarity	NPD37	Approved
0.7622	Intermediate Similarity	NPD7199	Phase 2
0.7619	Intermediate Similarity	NPD7472	Approved
0.7616	Intermediate Similarity	NPD2799	Discontinued
0.7597	Intermediate Similarity	NPD4628	Phase 3
0.7588	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD2801	Approved
0.7566	Intermediate Similarity	NPD2935	Discontinued
0.7545	Intermediate Similarity	NPD7473	Discontinued
0.7533	Intermediate Similarity	NPD1933	Approved
0.7531	Intermediate Similarity	NPD3817	Phase 2
0.7529	Intermediate Similarity	NPD7685	Pre-registration
0.7517	Intermediate Similarity	NPD1876	Approved
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD3972	Approved
0.75	Intermediate Similarity	NPD6234	Discontinued
0.7485	Intermediate Similarity	NPD7808	Phase 3
0.7471	Intermediate Similarity	NPD6797	Phase 2
0.747	Intermediate Similarity	NPD6232	Discontinued
0.7469	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD1357	Approved
0.7457	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2309	Approved
0.7427	Intermediate Similarity	NPD7251	Discontinued
0.7425	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD3926	Phase 2
0.7417	Intermediate Similarity	NPD447	Suspended
0.741	Intermediate Similarity	NPD5283	Phase 1
0.7391	Intermediate Similarity	NPD4380	Phase 2
0.7381	Intermediate Similarity	NPD6166	Phase 2
0.7381	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4110	Phase 3
0.7351	Intermediate Similarity	NPD1240	Approved
0.7351	Intermediate Similarity	NPD943	Approved
0.7346	Intermediate Similarity	NPD6385	Approved
0.7346	Intermediate Similarity	NPD6386	Approved
0.7342	Intermediate Similarity	NPD1511	Approved
0.7342	Intermediate Similarity	NPD6799	Approved
0.7333	Intermediate Similarity	NPD2313	Discontinued
0.7326	Intermediate Similarity	NPD6559	Discontinued
0.7317	Intermediate Similarity	NPD5978	Approved
0.7317	Intermediate Similarity	NPD5977	Approved
0.7308	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD7228	Approved
0.729	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD919	Approved
0.7256	Intermediate Similarity	NPD7819	Suspended
0.7256	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD1607	Approved
0.725	Intermediate Similarity	NPD6273	Approved
0.725	Intermediate Similarity	NPD1512	Approved
0.7244	Intermediate Similarity	NPD1549	Phase 2
0.7232	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2796	Approved
0.7202	Intermediate Similarity	NPD1247	Approved
0.7192	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD3705	Approved
0.719	Intermediate Similarity	NPD6355	Discontinued
0.7179	Intermediate Similarity	NPD1471	Phase 3
0.7179	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2346	Discontinued
0.7178	Intermediate Similarity	NPD6599	Discontinued
0.7162	Intermediate Similarity	NPD1283	Approved
0.7151	Intermediate Similarity	NPD5844	Phase 1
0.7151	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1608	Approved
0.7134	Intermediate Similarity	NPD6873	Phase 2
0.7126	Intermediate Similarity	NPD7240	Approved
0.7126	Intermediate Similarity	NPD7075	Discontinued
0.7107	Intermediate Similarity	NPD6190	Approved
0.7107	Intermediate Similarity	NPD2354	Approved
0.7107	Intermediate Similarity	NPD3887	Approved
0.7105	Intermediate Similarity	NPD3764	Approved
0.7093	Intermediate Similarity	NPD3751	Discontinued
0.7091	Intermediate Similarity	NPD6801	Discontinued
0.7086	Intermediate Similarity	NPD6832	Phase 2
0.7081	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD230	Phase 1
0.7069	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD8312	Approved
0.7045	Intermediate Similarity	NPD8313	Approved
0.7042	Intermediate Similarity	NPD1241	Discontinued
0.7039	Intermediate Similarity	NPD3027	Phase 3
0.703	Intermediate Similarity	NPD7411	Suspended
0.7025	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD8434	Phase 2
0.7018	Intermediate Similarity	NPD5242	Approved
0.7012	Intermediate Similarity	NPD3226	Approved
0.7006	Intermediate Similarity	NPD5402	Approved
0.7	Intermediate Similarity	NPD1203	Approved
0.7	Intermediate Similarity	NPD8127	Discontinued
0.6993	Remote Similarity	NPD6798	Discontinued
0.6988	Remote Similarity	NPD6279	Approved
0.6988	Remote Similarity	NPD6280	Approved
0.6986	Remote Similarity	NPD1651	Approved
0.6975	Remote Similarity	NPD2532	Approved
0.6975	Remote Similarity	NPD2534	Approved
0.6975	Remote Similarity	NPD2533	Approved
0.6968	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD7266	Discontinued
0.6962	Remote Similarity	NPD2353	Approved
0.6962	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1281	Approved
0.6959	Remote Similarity	NPD3787	Discontinued
0.6954	Remote Similarity	NPD5647	Approved
0.6946	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1465	Phase 2
0.6939	Remote Similarity	NPD17	Approved
0.6937	Remote Similarity	NPD7003	Approved
0.6937	Remote Similarity	NPD8166	Discontinued
0.6928	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3749	Approved
0.6923	Remote Similarity	NPD2492	Phase 1
0.6918	Remote Similarity	NPD9545	Approved
0.6918	Remote Similarity	NPD1894	Discontinued
0.691	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD3455	Phase 2
0.6909	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5353	Approved
0.6905	Remote Similarity	NPD2296	Approved
0.6905	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD2979	Phase 3
0.6901	Remote Similarity	NPD228	Approved
0.6899	Remote Similarity	NPD2438	Suspended
0.6894	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD3847	Discontinued
0.689	Remote Similarity	NPD5403	Approved
0.689	Remote Similarity	NPD920	Approved
0.6887	Remote Similarity	NPD1470	Approved
0.6886	Remote Similarity	NPD6844	Discontinued
0.6883	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD3268	Approved
0.6879	Remote Similarity	NPD7097	Phase 1
0.6871	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4661	Approved
0.6871	Remote Similarity	NPD4662	Approved
0.6871	Remote Similarity	NPD5401	Approved
0.6865	Remote Similarity	NPD4420	Approved
0.686	Remote Similarity	NPD6808	Phase 2
0.6854	Remote Similarity	NPD7281	Phase 3
0.6854	Remote Similarity	NPD7280	Phase 3
0.6852	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD4062	Phase 3
0.6839	Remote Similarity	NPD6233	Phase 2
0.6835	Remote Similarity	NPD7033	Discontinued
0.6832	Remote Similarity	NPD3750	Approved
0.6818	Remote Similarity	NPD7095	Approved
0.6813	Remote Similarity	NPD5958	Discontinued
0.681	Remote Similarity	NPD4357	Discontinued
0.6807	Remote Similarity	NPD824	Approved
0.6802	Remote Similarity	NPD2821	Approved
0.68	Remote Similarity	NPD9717	Approved
0.68	Remote Similarity	NPD2163	Approved
0.6795	Remote Similarity	NPD4060	Phase 1
0.6795	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD3140	Approved
0.6795	Remote Similarity	NPD3142	Approved
0.6795	Remote Similarity	NPD3620	Phase 2
0.6792	Remote Similarity	NPD1551	Phase 2
0.6791	Remote Similarity	NPD6778	Approved
0.6791	Remote Similarity	NPD6782	Approved
0.6791	Remote Similarity	NPD6779	Approved
0.6791	Remote Similarity	NPD6781	Approved
0.6791	Remote Similarity	NPD6776	Approved
0.6791	Remote Similarity	NPD6777	Approved
0.6791	Remote Similarity	NPD6780	Approved
0.6781	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD2797	Approved
0.677	Remote Similarity	NPD1243	Approved
0.6757	Remote Similarity	NPD9268	Approved
0.6748	Remote Similarity	NPD7440	Discontinued
0.6747	Remote Similarity	NPD1653	Approved

Structure

CID327052 OpenBabel06191716192D 26 29 0 0 1 0 0 0 0 0999 V2000 7.0132 1.1910 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 7.8793 1.6910 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 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 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 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 4.2737 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 6.1472 1.6910 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 3.5491 1.1910 0.0000 C 0 0 3 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 7.8793 2.6910 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 7.0132 3.1910 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 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 3.3601 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 7.2211 4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11416971
ChEMBL	CHEMBL463731
ZINC

Physicochemical Properties

Molecular Weight:	356.09
ALogP:	-1.6916
MLogP:	2.78
XLogP:	1.285
# Rotatable Bonds:	7
Polar Surface Area:	91.29
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs