NPASS Natural Product

Natural Product: NPC213711

Natural Product ID:	NPC213711
Common Name:	(-)-Dihydrocubebin
IUPAC Name:	(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Synonyms:
Molecular Formula:	C20H22O6
Standard InCHIKey:	JKCVMTYNARDGET-HZPDHXFCSA-N
Standard InCHI:	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m1/s1
Canonical SMILES:	OC[C@H]([C@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO16302	Piper guineense	Species	Piperaceae	Eukaryota		TCMID*
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota		TCMID*
NPO11169	Piper cubeba	Species	Piperaceae	Eukaryota		TCMID*
NPO11169	Piper cubeba	Species	Piperaceae	Eukaryota		HerDing*
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota		HerDing*
NPO16302	Piper guineense	Species	Piperaceae	Eukaryota		HerDing*
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	Leaves	PMID[20954722]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	75550	nM	26916436
NPT111	Cell Line	K562	Homo sapiens	IC50	=	30170	nM	26916436
NPT2245	Cell Line	SiHa	Homo sapiens	IC50	>	100000	nM	26916436
NPT91	Cell Line	KB	Homo sapiens	IC50	=	7820	nM	26916436
NPT2	Others	Unspecified		IC50	=	85320	nM	26916436
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	100000	nM	26916436

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 NPC213711 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	228
0.1-0.2	1063
0.2-0.3	2145
0.3-0.4	6674
0.4-0.5	7129
0.5-0.6	3772
0.6-0.7	6971
0.7-0.8	2337
0.8-0.85	373
0.85-0.9	155
0.9-0.95	35
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC40352
0.9675	High Similarity	NPC171550
0.9675	High Similarity	NPC134764
0.952	High Similarity	NPC219671
0.952	High Similarity	NPC259742
0.952	High Similarity	NPC104077
0.952	High Similarity	NPC147616
0.9444	High Similarity	NPC169973
0.9417	High Similarity	NPC80241
0.9417	High Similarity	NPC301641
0.937	High Similarity	NPC47181
0.9297	High Similarity	NPC18576
0.9274	High Similarity	NPC158737
0.9262	High Similarity	NPC249788
0.925	High Similarity	NPC344161
0.9213	High Similarity	NPC106739
0.9206	High Similarity	NPC275950
0.9206	High Similarity	NPC181079
0.9206	High Similarity	NPC173308
0.92	High Similarity	NPC158471
0.92	High Similarity	NPC226862
0.92	High Similarity	NPC57119
0.92	High Similarity	NPC165128
0.9194	High Similarity	NPC274356
0.9154	High Similarity	NPC469981
0.9154	High Similarity	NPC185908
0.9147	High Similarity	NPC150534
0.9147	High Similarity	NPC142547
0.9147	High Similarity	NPC135777
0.9141	High Similarity	NPC196937
0.9134	High Similarity	NPC476345
0.9127	High Similarity	NPC476748
0.9084	High Similarity	NPC156376
0.9083	High Similarity	NPC474040
0.9062	High Similarity	NPC471505
0.9055	High Similarity	NPC233224
0.9055	High Similarity	NPC271208
0.9008	High Similarity	NPC101807
0.9008	High Similarity	NPC283949
0.9	High Similarity	NPC101624
0.9	High Similarity	NPC184938
0.9	High Similarity	NPC174191
0.8984	High Similarity	NPC227160
0.8984	High Similarity	NPC82111
0.8968	High Similarity	NPC177167
0.8947	High Similarity	NPC471908
0.8939	High Similarity	NPC193666
0.8939	High Similarity	NPC123526
0.8939	High Similarity	NPC88640
0.8915	High Similarity	NPC100223
0.8915	High Similarity	NPC171928
0.8915	High Similarity	NPC16830
0.8915	High Similarity	NPC33611
0.8915	High Similarity	NPC7744
0.8915	High Similarity	NPC129687
0.8915	High Similarity	NPC97316
0.8915	High Similarity	NPC158526
0.8889	High Similarity	NPC206882
0.8881	High Similarity	NPC302506
0.8881	High Similarity	NPC246947
0.8872	High Similarity	NPC226547
0.8872	High Similarity	NPC56091
0.8872	High Similarity	NPC46591
0.8871	High Similarity	NPC85488
0.8846	High Similarity	NPC266848
0.8846	High Similarity	NPC136750
0.8837	High Similarity	NPC192255
0.8815	High Similarity	NPC477898
0.8815	High Similarity	NPC474808
0.881	High Similarity	NPC17348
0.88	High Similarity	NPC280704
0.88	High Similarity	NPC317769
0.88	High Similarity	NPC31344
0.8779	High Similarity	NPC170779
0.8779	High Similarity	NPC90083
0.877	High Similarity	NPC474214
0.8769	High Similarity	NPC261812
0.8769	High Similarity	NPC227002
0.8769	High Similarity	NPC65183
0.8769	High Similarity	NPC72046
0.876	High Similarity	NPC81067
0.876	High Similarity	NPC9341
0.875	High Similarity	NPC179521
0.875	High Similarity	NPC84181
0.875	High Similarity	NPC470084
0.8741	High Similarity	NPC287124
0.8731	High Similarity	NPC177868
0.873	High Similarity	NPC34902
0.873	High Similarity	NPC121783
0.873	High Similarity	NPC18449
0.8722	High Similarity	NPC474039
0.8712	High Similarity	NPC189474
0.8712	High Similarity	NPC474139
0.8712	High Similarity	NPC236522
0.8702	High Similarity	NPC205915
0.8702	High Similarity	NPC112237
0.8699	High Similarity	NPC474320
0.8692	High Similarity	NPC161557
0.8692	High Similarity	NPC7171
0.8692	High Similarity	NPC115207
0.8692	High Similarity	NPC158079
0.8692	High Similarity	NPC40432
0.8692	High Similarity	NPC228346
0.8692	High Similarity	NPC27843
0.8686	High Similarity	NPC22150
0.8686	High Similarity	NPC38041
0.8686	High Similarity	NPC279298
0.8682	High Similarity	NPC475875
0.8676	High Similarity	NPC265154
0.8676	High Similarity	NPC298317
0.8676	High Similarity	NPC255566
0.8667	High Similarity	NPC282291
0.8667	High Similarity	NPC472711
0.8667	High Similarity	NPC166137
0.8667	High Similarity	NPC165106
0.8657	High Similarity	NPC9068
0.864	High Similarity	NPC57268
0.864	High Similarity	NPC216929
0.864	High Similarity	NPC65933
0.864	High Similarity	NPC312713
0.864	High Similarity	NPC126935
0.864	High Similarity	NPC172676
0.8636	High Similarity	NPC19890
0.8636	High Similarity	NPC110958
0.8636	High Similarity	NPC31530
0.8629	High Similarity	NPC242885
0.8629	High Similarity	NPC95614
0.8629	High Similarity	NPC232316
0.8629	High Similarity	NPC56214
0.8629	High Similarity	NPC165133
0.8629	High Similarity	NPC117780
0.8629	High Similarity	NPC227217
0.8626	High Similarity	NPC207400
0.8626	High Similarity	NPC181049
0.8623	High Similarity	NPC205796
0.8623	High Similarity	NPC276753
0.8623	High Similarity	NPC241846
0.8623	High Similarity	NPC112861
0.8623	High Similarity	NPC93610
0.8623	High Similarity	NPC3982
0.8615	High Similarity	NPC184814
0.8615	High Similarity	NPC42300
0.8615	High Similarity	NPC242807
0.8615	High Similarity	NPC187998
0.8615	High Similarity	NPC153739
0.8615	High Similarity	NPC145305
0.8615	High Similarity	NPC63574
0.8615	High Similarity	NPC92164
0.8615	High Similarity	NPC257582
0.8615	High Similarity	NPC241522
0.8615	High Similarity	NPC77040
0.8615	High Similarity	NPC174495
0.8615	High Similarity	NPC64201
0.8613	High Similarity	NPC141569
0.8613	High Similarity	NPC477701
0.8613	High Similarity	NPC239254
0.8613	High Similarity	NPC166884
0.8613	High Similarity	NPC172171
0.8605	High Similarity	NPC184733
0.8605	High Similarity	NPC45774
0.8605	High Similarity	NPC282703
0.8605	High Similarity	NPC11258
0.8605	High Similarity	NPC21867
0.8605	High Similarity	NPC129570
0.8605	High Similarity	NPC128208
0.8603	High Similarity	NPC52664
0.8571	High Similarity	NPC31279
0.8571	High Similarity	NPC148893
0.8571	High Similarity	NPC49235
0.8571	High Similarity	NPC25333
0.8561	High Similarity	NPC58585
0.856	High Similarity	NPC207613
0.8551	High Similarity	NPC475868
0.8551	High Similarity	NPC469586
0.8551	High Similarity	NPC180953
0.8551	High Similarity	NPC18979
0.855	High Similarity	NPC277804
0.8548	High Similarity	NPC281298
0.8548	High Similarity	NPC310338
0.854	High Similarity	NPC12728
0.854	High Similarity	NPC470950
0.854	High Similarity	NPC185307
0.854	High Similarity	NPC185071
0.8527	High Similarity	NPC5428
0.8527	High Similarity	NPC118533
0.8527	High Similarity	NPC165045
0.8525	High Similarity	NPC47194
0.8525	High Similarity	NPC473264
0.8525	High Similarity	NPC475815
0.8516	High Similarity	NPC148627
0.8507	High Similarity	NPC121651
0.8507	High Similarity	NPC197166
0.8507	High Similarity	NPC25695
0.8507	High Similarity	NPC172818
0.8507	High Similarity	NPC11453
0.85	High Similarity	NPC304048
0.85	High Similarity	NPC226153
0.8496	Intermediate Similarity	NPC476411
0.8492	Intermediate Similarity	NPC324571
0.8492	Intermediate Similarity	NPC54872

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC213711 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	864
0.2-0.3	1353
0.3-0.4	2655
0.4-0.5	2090
0.5-0.6	1181
0.6-0.7	653
0.7-0.8	137
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8667	High Similarity	NPD5283	Phase 1
0.8548	High Similarity	NPD1357	Approved
0.8492	Intermediate Similarity	NPD3705	Approved
0.812	Intermediate Similarity	NPD3027	Phase 3
0.7919	Intermediate Similarity	NPD4967	Phase 2
0.7919	Intermediate Similarity	NPD4966	Approved
0.7919	Intermediate Similarity	NPD4965	Approved
0.7903	Intermediate Similarity	NPD228	Approved
0.7902	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD37	Approved
0.781	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD3620	Phase 2
0.7746	Intermediate Similarity	NPD6674	Discontinued
0.7742	Intermediate Similarity	NPD3022	Approved
0.7742	Intermediate Similarity	NPD3021	Approved
0.7703	Intermediate Similarity	NPD7028	Phase 2
0.7697	Intermediate Similarity	NPD6234	Discontinued
0.7674	Intermediate Similarity	NPD5536	Phase 2
0.7669	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD2684	Approved
0.7656	Intermediate Similarity	NPD7157	Approved
0.7597	Intermediate Similarity	NPD7199	Phase 2
0.7574	Intermediate Similarity	NPD2861	Phase 2
0.7569	Intermediate Similarity	NPD4110	Phase 3
0.7569	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7559	Intermediate Similarity	NPD7843	Approved
0.7554	Intermediate Similarity	NPD4060	Phase 1
0.7554	Intermediate Similarity	NPD1613	Approved
0.7554	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD2977	Approved
0.755	Intermediate Similarity	NPD2978	Approved
0.755	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD5109	Approved
0.7536	Intermediate Similarity	NPD5111	Phase 2
0.7536	Intermediate Similarity	NPD5110	Phase 2
0.7483	Intermediate Similarity	NPD1375	Discontinued
0.7468	Intermediate Similarity	NPD7228	Approved
0.7466	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD4108	Discontinued
0.7448	Intermediate Similarity	NPD6331	Phase 2
0.7413	Intermediate Similarity	NPD2161	Phase 2
0.7407	Intermediate Similarity	NPD2983	Phase 2
0.7407	Intermediate Similarity	NPD2982	Phase 2
0.7391	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD1091	Approved
0.7379	Intermediate Similarity	NPD4237	Approved
0.7379	Intermediate Similarity	NPD4236	Phase 3
0.7376	Intermediate Similarity	NPD5735	Approved
0.7376	Intermediate Similarity	NPD3657	Discovery
0.7376	Intermediate Similarity	NPD6355	Discontinued
0.7368	Intermediate Similarity	NPD6516	Phase 2
0.7368	Intermediate Similarity	NPD5846	Approved
0.7361	Intermediate Similarity	NPD7266	Discontinued
0.7347	Intermediate Similarity	NPD5058	Phase 3
0.7338	Intermediate Similarity	NPD7095	Approved
0.7333	Intermediate Similarity	NPD2981	Phase 2
0.7319	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD3018	Phase 2
0.7305	Intermediate Similarity	NPD4140	Approved
0.7295	Intermediate Similarity	NPD3020	Approved
0.7284	Intermediate Similarity	NPD7240	Approved
0.7279	Intermediate Similarity	NPD3685	Discontinued
0.7273	Intermediate Similarity	NPD6895	Approved
0.7273	Intermediate Similarity	NPD6896	Approved
0.7267	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD3060	Approved
0.726	Intermediate Similarity	NPD5177	Phase 3
0.7252	Intermediate Similarity	NPD709	Approved
0.7246	Intermediate Similarity	NPD4624	Approved
0.7239	Intermediate Similarity	NPD2668	Approved
0.7239	Intermediate Similarity	NPD2667	Approved
0.7234	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1283	Approved
0.7222	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5588	Approved
0.7222	Intermediate Similarity	NPD968	Approved
0.7222	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD1182	Approved
0.7206	Intermediate Similarity	NPD2232	Approved
0.7206	Intermediate Similarity	NPD2235	Phase 2
0.7206	Intermediate Similarity	NPD2233	Approved
0.7206	Intermediate Similarity	NPD2230	Approved
0.7206	Intermediate Similarity	NPD2231	Phase 2
0.7206	Intermediate Similarity	NPD1840	Phase 2
0.7203	Intermediate Similarity	NPD2492	Phase 1
0.7188	Intermediate Similarity	NPD5451	Approved
0.7185	Intermediate Similarity	NPD3847	Discontinued
0.7179	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD5585	Approved
0.7162	Intermediate Similarity	NPD5241	Discontinued
0.7154	Intermediate Similarity	NPD1138	Approved
0.7154	Intermediate Similarity	NPD5535	Approved
0.7153	Intermediate Similarity	NPD5327	Phase 3
0.7153	Intermediate Similarity	NPD7097	Phase 1
0.7143	Intermediate Similarity	NPD4162	Approved
0.7143	Intermediate Similarity	NPD4908	Phase 1
0.7143	Intermediate Similarity	NPD3818	Discontinued
0.7132	Intermediate Similarity	NPD1610	Phase 2
0.7123	Intermediate Similarity	NPD5763	Approved
0.7123	Intermediate Similarity	NPD5762	Approved
0.7122	Intermediate Similarity	NPD6584	Phase 3
0.7121	Intermediate Similarity	NPD6387	Discontinued
0.7121	Intermediate Similarity	NPD6671	Approved
0.7111	Intermediate Similarity	NPD5125	Phase 3
0.7111	Intermediate Similarity	NPD5126	Approved
0.7111	Intermediate Similarity	NPD4626	Approved
0.7105	Intermediate Similarity	NPD1653	Approved
0.7101	Intermediate Similarity	NPD2922	Phase 1
0.7086	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7526	Approved
0.7086	Intermediate Similarity	NPD52	Approved
0.7083	Intermediate Similarity	NPD6653	Approved
0.7083	Intermediate Similarity	NPD6353	Approved
0.7077	Intermediate Similarity	NPD1139	Approved
0.7077	Intermediate Similarity	NPD1137	Approved
0.707	Intermediate Similarity	NPD5604	Discontinued
0.7063	Intermediate Similarity	NPD2238	Phase 2
0.7063	Intermediate Similarity	NPD2979	Phase 3
0.7049	Intermediate Similarity	NPD2859	Approved
0.7049	Intermediate Similarity	NPD2860	Approved
0.7047	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD6798	Discontinued
0.7042	Intermediate Similarity	NPD5718	Phase 2
0.7037	Intermediate Similarity	NPD1651	Approved
0.7037	Intermediate Similarity	NPD5691	Approved
0.7034	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD4538	Approved
0.7034	Intermediate Similarity	NPD4536	Approved
0.7032	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD290	Approved
0.7031	Intermediate Similarity	NPD1358	Approved
0.7029	Intermediate Similarity	NPD1669	Approved
0.7027	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4739	Approved
0.7007	Intermediate Similarity	NPD1281	Approved
0.6993	Remote Similarity	NPD6233	Phase 2
0.6993	Remote Similarity	NPD2674	Phase 3
0.6988	Remote Similarity	NPD7281	Phase 3
0.6988	Remote Similarity	NPD7280	Phase 3
0.6986	Remote Similarity	NPD5960	Phase 3
0.6985	Remote Similarity	NPD3095	Discontinued
0.698	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD8651	Approved
0.6974	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD2934	Approved
0.6967	Remote Similarity	NPD2933	Approved
0.6966	Remote Similarity	NPD2157	Approved
0.6963	Remote Similarity	NPD1894	Discontinued
0.6963	Remote Similarity	NPD3091	Approved
0.6959	Remote Similarity	NPD5958	Discontinued
0.6959	Remote Similarity	NPD7037	Approved
0.6959	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1608	Approved
0.6953	Remote Similarity	NPD3134	Approved
0.6948	Remote Similarity	NPD4005	Discontinued
0.6948	Remote Similarity	NPD7458	Discontinued
0.6946	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD1558	Phase 1
0.6939	Remote Similarity	NPD2438	Suspended
0.6939	Remote Similarity	NPD6032	Approved
0.6937	Remote Similarity	NPD8127	Discontinued
0.6934	Remote Similarity	NPD3496	Discontinued
0.6929	Remote Similarity	NPD3094	Phase 2
0.6923	Remote Similarity	NPD3145	Approved
0.6923	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3144	Approved
0.6918	Remote Similarity	NPD7119	Phase 2
0.6908	Remote Similarity	NPD4123	Phase 3
0.6906	Remote Similarity	NPD6583	Phase 3
0.6906	Remote Similarity	NPD6582	Phase 2
0.6906	Remote Similarity	NPD4359	Approved
0.6905	Remote Similarity	NPD291	Approved
0.6905	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD821	Approved
0.6887	Remote Similarity	NPD7124	Phase 2
0.6884	Remote Similarity	NPD3092	Approved
0.6883	Remote Similarity	NPD4210	Discontinued
0.6879	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD558	Phase 2
0.6879	Remote Similarity	NPD8455	Phase 2
0.6879	Remote Similarity	NPD2798	Approved
0.6875	Remote Similarity	NPD4062	Phase 3
0.6867	Remote Similarity	NPD4628	Phase 3
0.6867	Remote Similarity	NPD7685	Pre-registration
0.6853	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4097	Suspended
0.6849	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7074	Phase 3
0.6846	Remote Similarity	NPD2808	Discontinued
0.6838	Remote Similarity	NPD1548	Phase 1
0.6835	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD9494	Approved

Structure

CID213711 OpenBabel06191716002D 26 29 0 0 1 0 0 0 0 0999 V2000 2.7210 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -3.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 -3.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5870 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -5.1691 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 -1.4013 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -0.6910 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 13 1 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 16 6 1 1 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11428306
ChEMBL	CHEMBL1641904
ZINC

Physicochemical Properties

Molecular Weight:	358.14
ALogP:	-1.4726
MLogP:	3
XLogP:	2.6
# Rotatable Bonds:	9
Polar Surface Area:	77.38
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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