NPASS Natural Product

Natural Product: NPC471749

Natural Product ID:	NPC471749
Common Name:	2-(3,4-Dihydroxybenzylidenyl)-3-(3,4-Dihydroxyphenyl)-4-Hydroxypentanedioic Acid
IUPAC Name:	(2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid
Synonyms:
Molecular Formula:	C18H16O9
Standard InCHIKey:	GRVCQHNOZLCUEA-YHYXMXQVSA-N
Standard InCHI:	InChI=1S/C18H16O9/c19-11-3-1-8(6-13(11)21)5-10(17(24)25)15(16(23)18(26)27)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-23H,(H,24,25)(H,26,27)/b10-5-
Canonical SMILES:	OC(C(/C(=C/c1ccc(c(c1)O)O)/C(=O)O)c1ccc(c(c1)O)O)C(=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
NPO22667	Plectranthus amboinicus	Species	Lamiaceae	Eukaryota				PMID[24491635]

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
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	IC50	=	11900	nM	18809945

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 NPC471749 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	203
0.1-0.2	852
0.2-0.3	1789
0.3-0.4	4138
0.4-0.5	8282
0.5-0.6	4381
0.6-0.7	7412
0.7-0.8	3566
0.8-0.85	212
0.85-0.9	54
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8872	High Similarity	NPC5419
0.8872	High Similarity	NPC61
0.8872	High Similarity	NPC18074
0.8872	High Similarity	NPC25581
0.8832	High Similarity	NPC156709
0.8832	High Similarity	NPC179505
0.8806	High Similarity	NPC155209
0.8806	High Similarity	NPC168799
0.8797	High Similarity	NPC198388
0.8759	High Similarity	NPC37250
0.8759	High Similarity	NPC219428
0.8759	High Similarity	NPC142703
0.8759	High Similarity	NPC278068
0.8759	High Similarity	NPC302857
0.8759	High Similarity	NPC152942
0.873	High Similarity	NPC63126
0.8705	High Similarity	NPC35702
0.8705	High Similarity	NPC477277
0.8705	High Similarity	NPC471027
0.8705	High Similarity	NPC297517
0.8705	High Similarity	NPC206095
0.8705	High Similarity	NPC477278
0.8705	High Similarity	NPC224389
0.8705	High Similarity	NPC477335
0.8705	High Similarity	NPC13818
0.8696	High Similarity	NPC295492
0.8696	High Similarity	NPC274891
0.8696	High Similarity	NPC476819
0.8696	High Similarity	NPC26241
0.8696	High Similarity	NPC303683
0.8696	High Similarity	NPC474875
0.8696	High Similarity	NPC476820
0.8696	High Similarity	NPC205751
0.8686	High Similarity	NPC279676
0.8686	High Similarity	NPC67349
0.8682	High Similarity	NPC86900
0.8657	High Similarity	NPC318799
0.8643	High Similarity	NPC258469
0.8643	High Similarity	NPC220664
0.8643	High Similarity	NPC192831
0.8643	High Similarity	NPC303090
0.8643	High Similarity	NPC37331
0.8643	High Similarity	NPC319628
0.8643	High Similarity	NPC472016
0.8643	High Similarity	NPC284948
0.8643	High Similarity	NPC43158
0.8643	High Similarity	NPC277315
0.8633	High Similarity	NPC477279
0.8605	High Similarity	NPC472271
0.8603	High Similarity	NPC106406
0.855	High Similarity	NPC85565
0.8531	High Similarity	NPC229264
0.85	High Similarity	NPC9218
0.85	High Similarity	NPC38473
0.8472	Intermediate Similarity	NPC192568
0.8472	Intermediate Similarity	NPC471076
0.8467	Intermediate Similarity	NPC204582
0.8467	Intermediate Similarity	NPC68517
0.845	Intermediate Similarity	NPC34634
0.845	Intermediate Similarity	NPC265454
0.8429	Intermediate Similarity	NPC288452
0.8429	Intermediate Similarity	NPC289690
0.8425	Intermediate Similarity	NPC277394
0.8425	Intermediate Similarity	NPC299252
0.8425	Intermediate Similarity	NPC61062
0.8417	Intermediate Similarity	NPC308976
0.8413	Intermediate Similarity	NPC120280
0.8406	Intermediate Similarity	NPC182217
0.8406	Intermediate Similarity	NPC113295
0.8406	Intermediate Similarity	NPC70680
0.8406	Intermediate Similarity	NPC233350
0.8403	Intermediate Similarity	NPC283081
0.8403	Intermediate Similarity	NPC299090
0.8403	Intermediate Similarity	NPC221383
0.8403	Intermediate Similarity	NPC143892
0.8392	Intermediate Similarity	NPC477333
0.8392	Intermediate Similarity	NPC228940
0.838	Intermediate Similarity	NPC285550
0.8369	Intermediate Similarity	NPC100675
0.8357	Intermediate Similarity	NPC24295
0.8357	Intermediate Similarity	NPC283560
0.8345	Intermediate Similarity	NPC98009
0.8333	Intermediate Similarity	NPC471913
0.8333	Intermediate Similarity	NPC98356
0.8333	Intermediate Similarity	NPC474895
0.8322	Intermediate Similarity	NPC474692
0.8322	Intermediate Similarity	NPC183824
0.8321	Intermediate Similarity	NPC147654
0.8321	Intermediate Similarity	NPC322332
0.8311	Intermediate Similarity	NPC473544
0.8311	Intermediate Similarity	NPC475145
0.8311	Intermediate Similarity	NPC475162
0.8311	Intermediate Similarity	NPC83663
0.8311	Intermediate Similarity	NPC475216
0.8311	Intermediate Similarity	NPC475595
0.8311	Intermediate Similarity	NPC266084
0.8309	Intermediate Similarity	NPC237506
0.8309	Intermediate Similarity	NPC329344
0.8309	Intermediate Similarity	NPC217052
0.8309	Intermediate Similarity	NPC32626
0.8298	Intermediate Similarity	NPC322021
0.8288	Intermediate Similarity	NPC42464
0.8286	Intermediate Similarity	NPC84789
0.8286	Intermediate Similarity	NPC310252
0.8286	Intermediate Similarity	NPC302583
0.8286	Intermediate Similarity	NPC100558
0.8278	Intermediate Similarity	NPC471750
0.8276	Intermediate Similarity	NPC322660
0.8273	Intermediate Similarity	NPC123988
0.8271	Intermediate Similarity	NPC288945
0.8264	Intermediate Similarity	NPC258671
0.8264	Intermediate Similarity	NPC53884
0.8248	Intermediate Similarity	NPC108553
0.8244	Intermediate Similarity	NPC98305
0.8244	Intermediate Similarity	NPC470848
0.8244	Intermediate Similarity	NPC470849
0.8244	Intermediate Similarity	NPC294361
0.8244	Intermediate Similarity	NPC236520
0.8235	Intermediate Similarity	NPC94810
0.8231	Intermediate Similarity	NPC156654
0.8231	Intermediate Similarity	NPC141791
0.8231	Intermediate Similarity	NPC470215
0.8231	Intermediate Similarity	NPC306343
0.8231	Intermediate Similarity	NPC263386
0.8231	Intermediate Similarity	NPC470214
0.8231	Intermediate Similarity	NPC109371
0.8231	Intermediate Similarity	NPC70084
0.8227	Intermediate Similarity	NPC175552
0.8219	Intermediate Similarity	NPC472969
0.8219	Intermediate Similarity	NPC43123
0.8217	Intermediate Similarity	NPC610
0.8217	Intermediate Similarity	NPC200988
0.8217	Intermediate Similarity	NPC175799
0.8217	Intermediate Similarity	NPC145023
0.8214	Intermediate Similarity	NPC90431
0.8214	Intermediate Similarity	NPC475111
0.8209	Intermediate Similarity	NPC127975
0.8203	Intermediate Similarity	NPC4665
0.82	Intermediate Similarity	NPC203757
0.8194	Intermediate Similarity	NPC226738
0.8194	Intermediate Similarity	NPC190587
0.8194	Intermediate Similarity	NPC121573
0.8194	Intermediate Similarity	NPC114242
0.8194	Intermediate Similarity	NPC22176
0.8194	Intermediate Similarity	NPC470130
0.8194	Intermediate Similarity	NPC304956
0.8194	Intermediate Similarity	NPC50221
0.8194	Intermediate Similarity	NPC160378
0.8188	Intermediate Similarity	NPC44730
0.8182	Intermediate Similarity	NPC31751
0.8182	Intermediate Similarity	NPC31936
0.8182	Intermediate Similarity	NPC253722
0.8182	Intermediate Similarity	NPC253481
0.8182	Intermediate Similarity	NPC91546
0.8175	Intermediate Similarity	NPC285361
0.8169	Intermediate Similarity	NPC474784
0.8169	Intermediate Similarity	NPC471875
0.8162	Intermediate Similarity	NPC167463
0.8156	Intermediate Similarity	NPC170742
0.8154	Intermediate Similarity	NPC86198
0.8148	Intermediate Similarity	NPC118584
0.8148	Intermediate Similarity	NPC475695
0.8143	Intermediate Similarity	NPC470990
0.8133	Intermediate Similarity	NPC125487
0.8133	Intermediate Similarity	NPC281703
0.8129	Intermediate Similarity	NPC477280
0.8129	Intermediate Similarity	NPC477281
0.8129	Intermediate Similarity	NPC19719
0.8125	Intermediate Similarity	NPC248068
0.8121	Intermediate Similarity	NPC267091
0.8121	Intermediate Similarity	NPC270268
0.8121	Intermediate Similarity	NPC246566
0.8121	Intermediate Similarity	NPC163883
0.8121	Intermediate Similarity	NPC476434
0.8121	Intermediate Similarity	NPC95498
0.8121	Intermediate Similarity	NPC93498
0.8112	Intermediate Similarity	NPC290664
0.8108	Intermediate Similarity	NPC32197
0.8102	Intermediate Similarity	NPC226855
0.8102	Intermediate Similarity	NPC64111
0.8102	Intermediate Similarity	NPC208536
0.8099	Intermediate Similarity	NPC284409
0.8095	Intermediate Similarity	NPC1580
0.8095	Intermediate Similarity	NPC222084
0.8095	Intermediate Similarity	NPC147634
0.8095	Intermediate Similarity	NPC174096
0.8095	Intermediate Similarity	NPC226401
0.8095	Intermediate Similarity	NPC79793
0.8095	Intermediate Similarity	NPC120982
0.8088	Intermediate Similarity	NPC158654
0.8088	Intermediate Similarity	NPC107672
0.8088	Intermediate Similarity	NPC156539
0.8077	Intermediate Similarity	NPC278652
0.8077	Intermediate Similarity	NPC325295
0.8077	Intermediate Similarity	NPC76308
0.8074	Intermediate Similarity	NPC67951
0.8071	Intermediate Similarity	NPC248150
0.8071	Intermediate Similarity	NPC287597
0.8071	Intermediate Similarity	NPC176814
0.8071	Intermediate Similarity	NPC68779

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	744
0.2-0.3	1392
0.3-0.4	2505
0.4-0.5	2333
0.5-0.6	1267
0.6-0.7	606
0.7-0.8	93
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8643	High Similarity	NPD6190	Approved
0.7874	Intermediate Similarity	NPD3021	Approved
0.7874	Intermediate Similarity	NPD3022	Approved
0.7852	Intermediate Similarity	NPD9269	Phase 2
0.7847	Intermediate Similarity	NPD7266	Discontinued
0.7808	Intermediate Similarity	NPD8166	Discontinued
0.7801	Intermediate Similarity	NPD943	Approved
0.7746	Intermediate Similarity	NPD230	Phase 1
0.7677	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD4628	Phase 3
0.7556	Intermediate Similarity	NPD9268	Approved
0.7439	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD9570	Approved
0.7413	Intermediate Similarity	NPD3764	Approved
0.741	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6355	Discontinued
0.7372	Intermediate Similarity	NPD37	Approved
0.7358	Intermediate Similarity	NPD6234	Discontinued
0.7343	Intermediate Similarity	NPD3027	Phase 3
0.7313	Intermediate Similarity	NPD2629	Approved
0.731	Intermediate Similarity	NPD826	Approved
0.731	Intermediate Similarity	NPD825	Approved
0.7308	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3455	Phase 2
0.7289	Intermediate Similarity	NPD7685	Pre-registration
0.7256	Intermediate Similarity	NPD3818	Discontinued
0.7254	Intermediate Similarity	NPD257	Approved
0.7254	Intermediate Similarity	NPD258	Approved
0.7246	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6663	Approved
0.7239	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6166	Phase 2
0.7233	Intermediate Similarity	NPD4967	Phase 2
0.7233	Intermediate Similarity	NPD3882	Suspended
0.7233	Intermediate Similarity	NPD4966	Approved
0.7233	Intermediate Similarity	NPD4965	Approved
0.7226	Intermediate Similarity	NPD9545	Approved
0.7219	Intermediate Similarity	NPD3400	Discontinued
0.7215	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD9494	Approved
0.7203	Intermediate Similarity	NPD5736	Approved
0.7192	Intermediate Similarity	NPD4060	Phase 1
0.7183	Intermediate Similarity	NPD1470	Approved
0.7181	Intermediate Similarity	NPD5408	Approved
0.7181	Intermediate Similarity	NPD5404	Approved
0.7181	Intermediate Similarity	NPD2935	Discontinued
0.7181	Intermediate Similarity	NPD5406	Approved
0.7181	Intermediate Similarity	NPD5405	Approved
0.7172	Intermediate Similarity	NPD6798	Discontinued
0.717	Intermediate Similarity	NPD3817	Phase 2
0.7165	Intermediate Similarity	NPD3020	Approved
0.716	Intermediate Similarity	NPD8127	Discontinued
0.7152	Intermediate Similarity	NPD7228	Approved
0.7152	Intermediate Similarity	NPD1934	Approved
0.7123	Intermediate Similarity	NPD6233	Phase 2
0.7122	Intermediate Similarity	NPD3019	Approved
0.7122	Intermediate Similarity	NPD2932	Approved
0.7117	Intermediate Similarity	NPD6232	Discontinued
0.7107	Intermediate Similarity	NPD1465	Phase 2
0.7105	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4110	Phase 3
0.7097	Intermediate Similarity	NPD1512	Approved
0.7092	Intermediate Similarity	NPD1608	Approved
0.7091	Intermediate Similarity	NPD7473	Discontinued
0.7087	Intermediate Similarity	NPD9495	Approved
0.7083	Intermediate Similarity	NPD9569	Approved
0.7081	Intermediate Similarity	NPD7075	Discontinued
0.7077	Intermediate Similarity	NPD1237	Approved
0.7075	Intermediate Similarity	NPD3061	Approved
0.7075	Intermediate Similarity	NPD3062	Approved
0.7075	Intermediate Similarity	NPD3059	Approved
0.7063	Intermediate Similarity	NPD5402	Approved
0.7063	Intermediate Similarity	NPD1164	Approved
0.7063	Intermediate Similarity	NPD3094	Phase 2
0.7039	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD555	Phase 2
0.7025	Intermediate Similarity	NPD4380	Phase 2
0.7024	Intermediate Similarity	NPD6797	Phase 2
0.7021	Intermediate Similarity	NPD3092	Approved
0.7021	Intermediate Similarity	NPD1201	Approved
0.7014	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD3300	Phase 2
0.7007	Intermediate Similarity	NPD4062	Phase 3
0.7007	Intermediate Similarity	NPD259	Phase 1
0.7006	Intermediate Similarity	NPD5844	Phase 1
0.7	Intermediate Similarity	NPD9381	Approved
0.7	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2801	Approved
0.7	Intermediate Similarity	NPD9384	Approved
0.6994	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1283	Approved
0.6986	Remote Similarity	NPD7095	Approved
0.6982	Remote Similarity	NPD7251	Discontinued
0.698	Remote Similarity	NPD5314	Approved
0.6977	Remote Similarity	NPD8150	Discontinued
0.6974	Remote Similarity	NPD5958	Discontinued
0.697	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1511	Approved
0.6964	Remote Similarity	NPD7074	Phase 3
0.6959	Remote Similarity	NPD1613	Approved
0.6959	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7199	Phase 2
0.6943	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3268	Approved
0.6937	Remote Similarity	NPD6801	Discontinued
0.6929	Remote Similarity	NPD2860	Approved
0.6929	Remote Similarity	NPD2859	Approved
0.6923	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD274	Approved
0.6913	Remote Similarity	NPD275	Approved
0.6906	Remote Similarity	NPD5536	Phase 2
0.6905	Remote Similarity	NPD7054	Approved
0.6899	Remote Similarity	NPD1653	Approved
0.6894	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD2799	Discontinued
0.6887	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6273	Approved
0.6879	Remote Similarity	NPD17	Approved
0.6879	Remote Similarity	NPD8434	Phase 2
0.6875	Remote Similarity	NPD6385	Approved
0.6875	Remote Similarity	NPD6386	Approved
0.6871	Remote Similarity	NPD9536	Phase 1
0.6871	Remote Similarity	NPD9537	Phase 1
0.6871	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7472	Approved
0.6863	Remote Similarity	NPD4534	Discontinued
0.6861	Remote Similarity	NPD5283	Phase 1
0.6859	Remote Similarity	NPD6799	Approved
0.6857	Remote Similarity	NPD3091	Approved
0.6855	Remote Similarity	NPD3226	Approved
0.685	Remote Similarity	NPD2933	Approved
0.685	Remote Similarity	NPD2934	Approved
0.6846	Remote Similarity	NPD2979	Phase 3
0.6842	Remote Similarity	NPD7808	Phase 3
0.6842	Remote Similarity	NPD2438	Suspended
0.6835	Remote Similarity	NPD5403	Approved
0.6835	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD2797	Approved
0.6824	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6599	Discontinued
0.6806	Remote Similarity	NPD9622	Approved
0.6802	Remote Similarity	NPD5035	Approved
0.6797	Remote Similarity	NPD5763	Approved
0.6797	Remote Similarity	NPD5762	Approved
0.6797	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7819	Suspended
0.6783	Remote Similarity	NPD1281	Approved
0.6783	Remote Similarity	NPD1535	Discovery
0.6776	Remote Similarity	NPD1510	Phase 2
0.6774	Remote Similarity	NPD3750	Approved
0.6767	Remote Similarity	NPD5048	Discontinued
0.6765	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6653	Approved
0.6753	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD7390	Discontinued
0.675	Remote Similarity	NPD7458	Discontinued
0.675	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD3751	Discontinued
0.6738	Remote Similarity	NPD1894	Discontinued
0.6736	Remote Similarity	NPD1481	Phase 2
0.6735	Remote Similarity	NPD2861	Phase 2
0.6733	Remote Similarity	NPD3620	Phase 2
0.6733	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD1242	Phase 1
0.6715	Remote Similarity	NPD228	Approved
0.6713	Remote Similarity	NPD3026	Approved
0.6713	Remote Similarity	NPD3847	Discontinued
0.6713	Remote Similarity	NPD3023	Approved
0.6709	Remote Similarity	NPD5401	Approved
0.6709	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD8313	Approved
0.6705	Remote Similarity	NPD8312	Approved
0.6691	Remote Similarity	NPD2067	Discontinued
0.669	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.669	Remote Similarity	NPD3025	Approved
0.669	Remote Similarity	NPD5585	Approved
0.669	Remote Similarity	NPD3024	Approved
0.6689	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD4340	Discontinued
0.6689	Remote Similarity	NPD447	Suspended
0.6687	Remote Similarity	NPD8455	Phase 2
0.6687	Remote Similarity	NPD5494	Approved
0.6686	Remote Similarity	NPD7240	Approved
0.6667	Remote Similarity	NPD7003	Approved
0.6667	Remote Similarity	NPD9621	Approved
0.6667	Remote Similarity	NPD7411	Suspended
0.6667	Remote Similarity	NPD9620	Approved
0.6667	Remote Similarity	NPD5647	Approved
0.6667	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7033	Discontinued
0.6667	Remote Similarity	NPD9619	Approved
0.6667	Remote Similarity	NPD5242	Approved
0.6646	Remote Similarity	NPD8443	Clinical (unspecified phase)

Structure

NPC471749 OpenBabel07101718282D 27 28 0 0 1 0 0 0 0 0999 V2000 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -3.4641 -0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 3 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 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -4.3301 -1.5000 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 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57620293
ChEMBL	CHEMBL3112597
ZINC

Physicochemical Properties

Molecular Weight:	376.08
ALogP:	-2.7969
MLogP:	2.45
XLogP:	0.576
# Rotatable Bonds:	13
Polar Surface Area:	175.75
# H-Bond Aceptor:	5
# H-Bond Donor:	7
# Rings:	2
# Heavy Atoms:	27

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