NPASS Natural Product

Natural Product: NPC155392

Natural Product ID:	NPC155392
Common Name:	Brazilin
IUPAC Name:	(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol
Synonyms:	Brazilin
Molecular Formula:	C16H14O5
Standard InCHIKey:	UWHUTZOCTZJUKC-JKSUJKDBSA-N
Standard InCHI:	InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota		PMID[21800859]
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota	heartwood	PMID[23127886]
NPO2554	Biancaea sappan	Species	Fabaceae	Eukaryota		TM-MC*
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota		TCM_Taiwan*
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota	heartwood	PMID[21800859]

Biological Activity

Activity Type	# Activity
IC50	15
Others	2

Activity Type	# Activity
Cell Line	11
Individual Protein	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	3.47	ug/ml	20036537
NPT2	Others	Unspecified		IC50	=	4.54	ug/ml	20036537
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	3.09	ug/ml	20036537
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6.29	ug/ml	20036537
NPT81	Cell Line	A549	Homo sapiens	IC50	=	15.56	ug/ml	20036537
NPT1031	Cell Line	Ca9-22	Homo sapiens	IC50	=	9.78	ug/ml	20036537
NPT2	Others	Unspecified		IC50	=	4600	nM	20036537
NPT2	Others	Unspecified		IC50	=	16700	nM	20036537
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	21990	nM	21800859
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	10800	nM	21800859
NPT81	Cell Line	A549	Homo sapiens	IC50	=	54410	nM	21800859
NPT1031	Cell Line	Ca9-22	Homo sapiens	IC50	=	34200	nM	21800859
NPT2	Others	Unspecified		IC50	=	15870	nM	21800859
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	12030	nM	21800859
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	43500	nM	23127886
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	117.22	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	101.36	%	23571415

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 NPC155392 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	362
0.1-0.2	1283
0.2-0.3	2706
0.3-0.4	6992
0.4-0.5	6182
0.5-0.6	2618
0.6-0.7	5311
0.7-0.8	4440
0.8-0.85	735
0.85-0.9	233
0.9-0.95	19
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC274721
1.0	High Similarity	NPC135767
0.9926	High Similarity	NPC277951
0.9926	High Similarity	NPC317237
0.9926	High Similarity	NPC44530
0.9783	High Similarity	NPC87794
0.9783	High Similarity	NPC211758
0.963	High Similarity	NPC94994
0.9137	High Similarity	NPC232164
0.9137	High Similarity	NPC236306
0.9137	High Similarity	NPC473739
0.913	High Similarity	NPC270456
0.913	High Similarity	NPC248727
0.913	High Similarity	NPC162659
0.913	High Similarity	NPC234952
0.913	High Similarity	NPC265433
0.9071	High Similarity	NPC309124
0.9071	High Similarity	NPC184797
0.9058	High Similarity	NPC164787
0.9058	High Similarity	NPC151224
0.9	High Similarity	NPC25966
0.9	High Similarity	NPC319647
0.9	High Similarity	NPC127218
0.9	High Similarity	NPC70682
0.9	High Similarity	NPC260741
0.9	High Similarity	NPC245207
0.9	High Similarity	NPC32630
0.8993	High Similarity	NPC230734
0.8993	High Similarity	NPC227503
0.8993	High Similarity	NPC474639
0.8993	High Similarity	NPC302701
0.8993	High Similarity	NPC269091
0.8986	High Similarity	NPC317380
0.8978	High Similarity	NPC61477
0.8978	High Similarity	NPC261619
0.8978	High Similarity	NPC185604
0.8978	High Similarity	NPC219876
0.8978	High Similarity	NPC15658
0.8978	High Similarity	NPC78770
0.8978	High Similarity	NPC202762
0.8978	High Similarity	NPC86655
0.8978	High Similarity	NPC126029
0.8963	High Similarity	NPC226331
0.8963	High Similarity	NPC46274
0.8951	High Similarity	NPC473108
0.8944	High Similarity	NPC107161
0.8944	High Similarity	NPC2613
0.8944	High Similarity	NPC204347
0.8944	High Similarity	NPC59841
0.8944	High Similarity	NPC475891
0.8929	High Similarity	NPC276490
0.8921	High Similarity	NPC112246
0.8921	High Similarity	NPC470356
0.8921	High Similarity	NPC474206
0.8921	High Similarity	NPC112939
0.8921	High Similarity	NPC94750
0.8921	High Similarity	NPC121812
0.8913	High Similarity	NPC11060
0.8905	High Similarity	NPC42760
0.8905	High Similarity	NPC268342
0.8905	High Similarity	NPC220825
0.8905	High Similarity	NPC268266
0.8889	High Similarity	NPC5447
0.8889	High Similarity	NPC250432
0.8881	High Similarity	NPC173203
0.8881	High Similarity	NPC163508
0.8873	High Similarity	NPC471389
0.8873	High Similarity	NPC35216
0.8873	High Similarity	NPC247291
0.8873	High Similarity	NPC265075
0.8873	High Similarity	NPC178054
0.8857	High Similarity	NPC16435
0.8857	High Similarity	NPC306441
0.8857	High Similarity	NPC173660
0.8841	High Similarity	NPC127624
0.8832	High Similarity	NPC91291
0.8828	High Similarity	NPC233980
0.8819	High Similarity	NPC15659
0.8819	High Similarity	NPC12641
0.8819	High Similarity	NPC469795
0.8819	High Similarity	NPC304894
0.8819	High Similarity	NPC93323
0.8819	High Similarity	NPC45257
0.8819	High Similarity	NPC50250
0.8819	High Similarity	NPC280092
0.8803	High Similarity	NPC27495
0.8803	High Similarity	NPC160283
0.8803	High Similarity	NPC259519
0.8803	High Similarity	NPC254759
0.8794	High Similarity	NPC176051
0.8794	High Similarity	NPC326797
0.8794	High Similarity	NPC103976
0.8794	High Similarity	NPC474282
0.8794	High Similarity	NPC107551
0.8794	High Similarity	NPC211549
0.8794	High Similarity	NPC102904
0.8786	High Similarity	NPC195022
0.8786	High Similarity	NPC234333
0.8786	High Similarity	NPC473413
0.8786	High Similarity	NPC47398
0.8786	High Similarity	NPC61946
0.8786	High Similarity	NPC260898
0.8777	High Similarity	NPC229442
0.8777	High Similarity	NPC168059
0.8767	High Similarity	NPC21776
0.8767	High Similarity	NPC16269
0.8767	High Similarity	NPC474397
0.875	High Similarity	NPC81638
0.875	High Similarity	NPC47633
0.875	High Similarity	NPC85264
0.875	High Similarity	NPC102044
0.8741	High Similarity	NPC71046
0.8741	High Similarity	NPC87725
0.8741	High Similarity	NPC263261
0.8732	High Similarity	NPC292882
0.8732	High Similarity	NPC184613
0.8732	High Similarity	NPC471388
0.8725	High Similarity	NPC160196
0.8723	High Similarity	NPC470802
0.8714	High Similarity	NPC106215
0.8714	High Similarity	NPC478085
0.8707	High Similarity	NPC473876
0.8707	High Similarity	NPC329836
0.8696	High Similarity	NPC126836
0.869	High Similarity	NPC473845
0.869	High Similarity	NPC63879
0.8681	High Similarity	NPC277784
0.8671	High Similarity	NPC109240
0.8671	High Similarity	NPC198038
0.8662	High Similarity	NPC35550
0.8652	High Similarity	NPC240279
0.8652	High Similarity	NPC313081
0.8652	High Similarity	NPC180602
0.8652	High Similarity	NPC55239
0.8652	High Similarity	NPC214853
0.8643	High Similarity	NPC475840
0.8643	High Similarity	NPC263064
0.8643	High Similarity	NPC158331
0.8639	High Similarity	NPC101376
0.8633	High Similarity	NPC469907
0.8633	High Similarity	NPC162801
0.863	High Similarity	NPC307466
0.863	High Similarity	NPC469557
0.8621	High Similarity	NPC477616
0.8621	High Similarity	NPC184607
0.8621	High Similarity	NPC474104
0.8621	High Similarity	NPC469630
0.8611	High Similarity	NPC311530
0.8609	High Similarity	NPC188578
0.8609	High Similarity	NPC80918
0.8601	High Similarity	NPC292487
0.8601	High Similarity	NPC114171
0.8601	High Similarity	NPC6300
0.8601	High Similarity	NPC471183
0.8601	High Similarity	NPC230124
0.8592	High Similarity	NPC126101
0.8592	High Similarity	NPC143139
0.8592	High Similarity	NPC133025
0.8592	High Similarity	NPC472336
0.8592	High Similarity	NPC202846
0.8592	High Similarity	NPC472334
0.8582	High Similarity	NPC289258
0.8582	High Similarity	NPC287745
0.8582	High Similarity	NPC170694
0.8582	High Similarity	NPC124085
0.8582	High Similarity	NPC117048
0.8582	High Similarity	NPC7515
0.8582	High Similarity	NPC469659
0.8582	High Similarity	NPC276026
0.8582	High Similarity	NPC188378
0.8582	High Similarity	NPC555
0.8582	High Similarity	NPC206737
0.8582	High Similarity	NPC56764
0.8582	High Similarity	NPC160697
0.8582	High Similarity	NPC209199
0.8581	High Similarity	NPC166584
0.8581	High Similarity	NPC227516
0.8581	High Similarity	NPC301961
0.8581	High Similarity	NPC20757
0.8571	High Similarity	NPC253105
0.8571	High Similarity	NPC317053
0.8571	High Similarity	NPC260397
0.8571	High Similarity	NPC470752
0.8571	High Similarity	NPC112251
0.8571	High Similarity	NPC324492
0.8571	High Similarity	NPC226540
0.8571	High Similarity	NPC6451
0.8571	High Similarity	NPC201587
0.8571	High Similarity	NPC175067
0.8571	High Similarity	NPC204215
0.8552	High Similarity	NPC470917
0.8552	High Similarity	NPC470937
0.8551	High Similarity	NPC222572
0.8551	High Similarity	NPC87224
0.8551	High Similarity	NPC39064
0.8551	High Similarity	NPC47283
0.8542	High Similarity	NPC266197
0.8542	High Similarity	NPC291101
0.8542	High Similarity	NPC22317
0.8542	High Similarity	NPC234568

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC155392 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	352
0.1-0.2	889
0.2-0.3	1681
0.3-0.4	2709
0.4-0.5	1815
0.5-0.6	967
0.6-0.7	590
0.7-0.8	147
0.8-0.85	7
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8978	High Similarity	NPD1612	Clinical (unspecified phase)
0.8978	High Similarity	NPD1613	Approved
0.8963	High Similarity	NPD1529	Clinical (unspecified phase)
0.8889	High Similarity	NPD1530	Clinical (unspecified phase)
0.8444	Intermediate Similarity	NPD1610	Phase 2
0.8357	Intermediate Similarity	NPD3027	Phase 3
0.8345	Intermediate Similarity	NPD2861	Phase 2
0.8286	Intermediate Similarity	NPD4908	Phase 1
0.8169	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8099	Intermediate Similarity	NPD4625	Phase 3
0.8015	Intermediate Similarity	NPD1548	Phase 1
0.7949	Intermediate Similarity	NPD1934	Approved
0.7937	Intermediate Similarity	NPD7199	Phase 2
0.7931	Intermediate Similarity	NPD3620	Phase 2
0.7931	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD4749	Approved
0.784	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD3892	Phase 2
0.7793	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD5763	Approved
0.7733	Intermediate Similarity	NPD5762	Approved
0.7702	Intermediate Similarity	NPD6234	Discontinued
0.7688	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD4060	Phase 1
0.7662	Intermediate Similarity	NPD1511	Approved
0.7635	Intermediate Similarity	NPD5735	Approved
0.7632	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1653	Approved
0.7564	Intermediate Similarity	NPD1512	Approved
0.7562	Intermediate Similarity	NPD1465	Phase 2
0.7562	Intermediate Similarity	NPD2801	Approved
0.7516	Intermediate Similarity	NPD6674	Discontinued
0.75	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7228	Approved
0.747	Intermediate Similarity	NPD6166	Phase 2
0.747	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD4967	Phase 2
0.7469	Intermediate Similarity	NPD4965	Approved
0.7469	Intermediate Similarity	NPD3882	Suspended
0.7469	Intermediate Similarity	NPD4966	Approved
0.7467	Intermediate Similarity	NPD6353	Approved
0.7466	Intermediate Similarity	NPD3018	Phase 2
0.7434	Intermediate Similarity	NPD6100	Approved
0.7434	Intermediate Similarity	NPD6099	Approved
0.7431	Intermediate Similarity	NPD5327	Phase 3
0.7397	Intermediate Similarity	NPD4624	Approved
0.7391	Intermediate Similarity	NPD5283	Phase 1
0.7381	Intermediate Similarity	NPD3818	Discontinued
0.7372	Intermediate Similarity	NPD228	Approved
0.7355	Intermediate Similarity	NPD3750	Approved
0.7337	Intermediate Similarity	NPD5844	Phase 1
0.7333	Intermediate Similarity	NPD4140	Approved
0.7329	Intermediate Similarity	NPD3094	Phase 2
0.731	Intermediate Similarity	NPD2982	Phase 2
0.731	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD2983	Phase 2
0.7294	Intermediate Similarity	NPD7074	Phase 3
0.7292	Intermediate Similarity	NPD1091	Approved
0.7292	Intermediate Similarity	NPD3705	Approved
0.7286	Intermediate Similarity	NPD6671	Approved
0.7279	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD2981	Phase 2
0.7235	Intermediate Similarity	NPD7054	Approved
0.7233	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD5494	Approved
0.7226	Intermediate Similarity	NPD1549	Phase 2
0.7226	Intermediate Similarity	NPD3021	Approved
0.7226	Intermediate Similarity	NPD3022	Approved
0.7225	Intermediate Similarity	NPD4578	Approved
0.7225	Intermediate Similarity	NPD4577	Approved
0.7219	Intermediate Similarity	NPD1558	Phase 1
0.72	Intermediate Similarity	NPD4663	Approved
0.72	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD3817	Phase 2
0.7193	Intermediate Similarity	NPD7472	Approved
0.7184	Intermediate Similarity	NPD8053	Approved
0.7184	Intermediate Similarity	NPD8054	Approved
0.7172	Intermediate Similarity	NPD422	Phase 1
0.7172	Intermediate Similarity	NPD3092	Approved
0.7171	Intermediate Similarity	NPD3657	Discovery
0.7171	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6355	Discontinued
0.7171	Intermediate Similarity	NPD5124	Phase 1
0.717	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7447	Phase 1
0.717	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD7549	Discontinued
0.716	Intermediate Similarity	NPD4380	Phase 2
0.7151	Intermediate Similarity	NPD6797	Phase 2
0.7151	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3787	Discontinued
0.7143	Intermediate Similarity	NPD8651	Approved
0.7143	Intermediate Similarity	NPD6696	Suspended
0.7143	Intermediate Similarity	NPD6232	Discontinued
0.7143	Intermediate Similarity	NPD5588	Approved
0.7143	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7466	Approved
0.7134	Intermediate Similarity	NPD7819	Suspended
0.7126	Intermediate Similarity	NPD7312	Approved
0.7126	Intermediate Similarity	NPD7313	Approved
0.7126	Intermediate Similarity	NPD7310	Approved
0.7126	Intermediate Similarity	NPD7311	Approved
0.7124	Intermediate Similarity	NPD6653	Approved
0.7118	Intermediate Similarity	NPD7473	Discontinued
0.711	Intermediate Similarity	NPD7685	Pre-registration
0.711	Intermediate Similarity	NPD7251	Discontinued
0.7108	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7213	Phase 3
0.7107	Intermediate Similarity	NPD7212	Phase 2
0.7099	Intermediate Similarity	NPD4005	Discontinued
0.7089	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2677	Approved
0.7086	Intermediate Similarity	NPD7309	Approved
0.7078	Intermediate Similarity	NPD4536	Approved
0.7078	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4538	Approved
0.7076	Intermediate Similarity	NPD3751	Discontinued
0.7075	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1652	Phase 2
0.7069	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7906	Approved
0.7059	Intermediate Similarity	NPD2489	Approved
0.7059	Intermediate Similarity	NPD27	Approved
0.7055	Intermediate Similarity	NPD4675	Approved
0.7055	Intermediate Similarity	NPD4678	Approved
0.7051	Intermediate Similarity	NPD7266	Discontinued
0.7044	Intermediate Similarity	NPD5058	Phase 3
0.7042	Intermediate Similarity	NPD7157	Approved
0.7041	Intermediate Similarity	NPD7229	Phase 3
0.7032	Intermediate Similarity	NPD3748	Approved
0.7032	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD5960	Phase 3
0.7032	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD1510	Phase 2
0.703	Intermediate Similarity	NPD5929	Approved
0.7029	Intermediate Similarity	NPD2684	Approved
0.7025	Intermediate Similarity	NPD6331	Phase 2
0.702	Intermediate Similarity	NPD7095	Approved
0.7014	Intermediate Similarity	NPD3091	Approved
0.7013	Intermediate Similarity	NPD2157	Approved
0.7011	Intermediate Similarity	NPD7240	Approved
0.7007	Intermediate Similarity	NPD968	Approved
0.7006	Intermediate Similarity	NPD7831	Phase 2
0.7006	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD3749	Approved
0.7006	Intermediate Similarity	NPD7075	Discontinued
0.7006	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7833	Phase 2
0.7	Intermediate Similarity	NPD2969	Approved
0.7	Intermediate Similarity	NPD2970	Approved
0.6993	Remote Similarity	NPD2238	Phase 2
0.6988	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD6959	Discontinued
0.6982	Remote Similarity	NPD8127	Discontinued
0.6971	Remote Similarity	NPD7808	Phase 3
0.6962	Remote Similarity	NPD5177	Phase 3
0.6957	Remote Similarity	NPD290	Approved
0.695	Remote Similarity	NPD7843	Approved
0.6943	Remote Similarity	NPD6005	Phase 3
0.6943	Remote Similarity	NPD3540	Phase 1
0.6943	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6004	Phase 3
0.6943	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6002	Phase 3
0.6943	Remote Similarity	NPD1375	Discontinued
0.6941	Remote Similarity	NPD3051	Approved
0.6933	Remote Similarity	NPD6584	Phase 3
0.6928	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7033	Discontinued
0.6918	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6516	Phase 2
0.6918	Remote Similarity	NPD4110	Phase 3
0.6918	Remote Similarity	NPD4059	Approved
0.6918	Remote Similarity	NPD5846	Approved
0.6914	Remote Similarity	NPD6559	Discontinued
0.6914	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4097	Suspended
0.6899	Remote Similarity	NPD2424	Discontinued
0.6899	Remote Similarity	NPD7037	Approved
0.6893	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1840	Phase 2
0.689	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD1242	Phase 1
0.6886	Remote Similarity	NPD2563	Approved
0.6886	Remote Similarity	NPD2560	Approved
0.6886	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3539	Phase 1
0.6875	Remote Similarity	NPD6190	Approved
0.6875	Remote Similarity	NPD7340	Approved
0.6863	Remote Similarity	NPD6798	Discontinued
0.6857	Remote Similarity	NPD4750	Phase 3

Structure

CID155392 OpenBabel06191715522D 21 24 0 0 1 0 0 0 0 0999 V2000 1.6703 -2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3808 -2.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 1 0 0 0 16 20 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	73384
ChEMBL	CHEMBL598951
ZINC

Physicochemical Properties

Molecular Weight:	286.08
ALogP:	-1.9489
MLogP:	2.67
XLogP:	1.037
# Rotatable Bonds:	4
Polar Surface Area:	90.15
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	21

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