NPASS Natural Product

Natural Product: NPC254759

Natural Product ID:	NPC254759
Common Name:	Melanoxin
IUPAC Name:	(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
Synonyms:	Melanoxin
Molecular Formula:	C17H18O5
Standard InCHIKey:	AHLYGBUCWDHKBC-XYZCENFISA-N
Standard InCHI:	InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1
Canonical SMILES:	COc1ccc(cc1O)[C@H]1Oc2c([C@@H]1C)cc(c(c2)OC)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
NPO1087	Pterocarpus santalinus	Species	Fabaceae	Eukaryota	Heartwood	India		PMID[21488654]
NPO1087	Pterocarpus santalinus	Species	Fabaceae	Eukaryota	heartwood			PMID[21488654]

Biological Activity

Activity Type	# Activity
IC50	8
Others	1

Activity Type	# Activity
Cell Line	5
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7.7	ug/ml	21488654
NPT1031	Cell Line	Ca9-22	Homo sapiens	IC50	=	7.7	ug/ml	21488654
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	7.7	ug/ml	21488654
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7.7	ug/ml	21488654
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	7.7	ug/ml	21488654
NPT2	Others	Unspecified		IC50	=	7.7	ug/ml	21488654
NPT2	Others	Unspecified		IC50	=	0.69	ug/ml	21488654
NPT2	Others	Unspecified		Inhibition	=	33.33	%	21488654

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 NPC254759 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	283
0.1-0.2	1116
0.2-0.3	2581
0.3-0.4	6785
0.4-0.5	6583
0.5-0.6	2291
0.6-0.7	4382
0.7-0.8	4995
0.8-0.85	984
0.85-0.9	586
0.9-0.95	264
0.95-1	39

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC160283
0.9924	High Similarity	NPC292882
0.9851	High Similarity	NPC107161
0.9778	High Similarity	NPC477616
0.9776	High Similarity	NPC247291
0.9776	High Similarity	NPC311530
0.9706	High Similarity	NPC45257
0.9706	High Similarity	NPC12641
0.9706	High Similarity	NPC280092
0.9706	High Similarity	NPC93323
0.9701	High Similarity	NPC309124
0.9701	High Similarity	NPC184797
0.9701	High Similarity	NPC27495
0.9697	High Similarity	NPC134968
0.9632	High Similarity	NPC102044
0.9632	High Similarity	NPC85264
0.9632	High Similarity	NPC47633
0.963	High Similarity	NPC87725
0.963	High Similarity	NPC471389
0.963	High Similarity	NPC263261
0.9627	High Similarity	NPC236306
0.9627	High Similarity	NPC25966
0.9627	High Similarity	NPC232164
0.9627	High Similarity	NPC473739
0.9627	High Similarity	NPC245207
0.9627	High Similarity	NPC127218
0.9627	High Similarity	NPC319647
0.9624	High Similarity	NPC472336
0.9624	High Similarity	NPC472334
0.9562	High Similarity	NPC63879
0.9552	High Similarity	NPC176051
0.9552	High Similarity	NPC107551
0.9552	High Similarity	NPC102904
0.9552	High Similarity	NPC276490
0.9552	High Similarity	NPC103976
0.9552	High Similarity	NPC474282
0.9552	High Similarity	NPC326797
0.9549	High Similarity	NPC472337
0.9545	High Similarity	NPC158331
0.9496	High Similarity	NPC21776
0.9496	High Similarity	NPC16269
0.9481	High Similarity	NPC471388
0.9478	High Similarity	NPC173660
0.9478	High Similarity	NPC270456
0.9478	High Similarity	NPC265433
0.9478	High Similarity	NPC248727
0.9478	High Similarity	NPC162659
0.9474	High Similarity	NPC287745
0.947	High Similarity	NPC204215
0.947	High Similarity	NPC6451
0.947	High Similarity	NPC175067
0.9412	High Similarity	NPC259519
0.9407	High Similarity	NPC477938
0.9403	High Similarity	NPC112246
0.9403	High Similarity	NPC99572
0.9403	High Similarity	NPC126409
0.9403	High Similarity	NPC470356
0.9403	High Similarity	NPC474206
0.9403	High Similarity	NPC121812
0.9403	High Similarity	NPC112939
0.9403	High Similarity	NPC94750
0.9403	High Similarity	NPC195022
0.9398	High Similarity	NPC475840
0.9394	High Similarity	NPC474356
0.9394	High Similarity	NPC12275
0.9394	High Similarity	NPC45715
0.9394	High Similarity	NPC232275
0.9357	High Similarity	NPC101376
0.9353	High Similarity	NPC307466
0.9338	High Similarity	NPC70682
0.9338	High Similarity	NPC260741
0.9333	High Similarity	NPC156502
0.9333	High Similarity	NPC306441
0.9333	High Similarity	NPC10737
0.9333	High Similarity	NPC209985
0.9333	High Similarity	NPC16435
0.9333	High Similarity	NPC227503
0.9333	High Similarity	NPC474639
0.9333	High Similarity	NPC177160
0.9333	High Similarity	NPC263367
0.9333	High Similarity	NPC230734
0.9333	High Similarity	NPC29799
0.9333	High Similarity	NPC477939
0.9333	High Similarity	NPC54743
0.9328	High Similarity	NPC326095
0.9328	High Similarity	NPC317380
0.9328	High Similarity	NPC106215
0.9328	High Similarity	NPC49603
0.9328	High Similarity	NPC193026
0.9328	High Similarity	NPC474478
0.9328	High Similarity	NPC310854
0.9328	High Similarity	NPC187616
0.9328	High Similarity	NPC244983
0.9318	High Similarity	NPC224157
0.9318	High Similarity	NPC192687
0.9318	High Similarity	NPC311680
0.9318	High Similarity	NPC214860
0.9318	High Similarity	NPC234488
0.9318	High Similarity	NPC299221
0.9318	High Similarity	NPC51840
0.9291	High Similarity	NPC166584
0.9291	High Similarity	NPC301961
0.9286	High Similarity	NPC317053
0.9286	High Similarity	NPC324492
0.9286	High Similarity	NPC260397
0.9281	High Similarity	NPC50250
0.927	High Similarity	NPC284464
0.9265	High Similarity	NPC211549
0.9259	High Similarity	NPC260898
0.9259	High Similarity	NPC165155
0.9259	High Similarity	NPC234333
0.9259	High Similarity	NPC47398
0.9259	High Similarity	NPC61946
0.9259	High Similarity	NPC141765
0.9259	High Similarity	NPC34103
0.9259	High Similarity	NPC24490
0.9259	High Similarity	NPC151224
0.9254	High Similarity	NPC11060
0.9254	High Similarity	NPC168059
0.9254	High Similarity	NPC105554
0.9254	High Similarity	NPC229442
0.9248	High Similarity	NPC474017
0.9248	High Similarity	NPC472597
0.9242	High Similarity	NPC45824
0.9242	High Similarity	NPC58164
0.9242	High Similarity	NPC10225
0.9242	High Similarity	NPC190144
0.922	High Similarity	NPC320671
0.922	High Similarity	NPC327412
0.922	High Similarity	NPC328567
0.922	High Similarity	NPC320970
0.9209	High Similarity	NPC81638
0.9203	High Similarity	NPC35216
0.9197	High Similarity	NPC30951
0.9197	High Similarity	NPC6369
0.9191	High Similarity	NPC269091
0.9191	High Similarity	NPC302701
0.9191	High Similarity	NPC234952
0.9185	High Similarity	NPC478085
0.9179	High Similarity	NPC202762
0.9179	High Similarity	NPC160991
0.9179	High Similarity	NPC470752
0.9179	High Similarity	NPC16208
0.9179	High Similarity	NPC86655
0.9179	High Similarity	NPC127624
0.9179	High Similarity	NPC184447
0.9179	High Similarity	NPC7903
0.9179	High Similarity	NPC35932
0.9173	High Similarity	NPC237169
0.9173	High Similarity	NPC153739
0.9173	High Similarity	NPC242807
0.9173	High Similarity	NPC472338
0.9173	High Similarity	NPC92164
0.9173	High Similarity	NPC470624
0.9173	High Similarity	NPC257582
0.9173	High Similarity	NPC64201
0.9173	High Similarity	NPC145305
0.9173	High Similarity	NPC241522
0.9173	High Similarity	NPC220935
0.9173	High Similarity	NPC187998
0.9173	High Similarity	NPC77040
0.9173	High Similarity	NPC174495
0.9173	High Similarity	NPC42300
0.9167	High Similarity	NPC282703
0.9167	High Similarity	NPC21867
0.9167	High Similarity	NPC19694
0.9167	High Similarity	NPC184733
0.9167	High Similarity	NPC45774
0.9167	High Similarity	NPC11258
0.9167	High Similarity	NPC266691
0.9167	High Similarity	NPC160196
0.9167	High Similarity	NPC129570
0.9167	High Similarity	NPC128208
0.9155	High Similarity	NPC473408
0.9149	High Similarity	NPC226540
0.9143	High Similarity	NPC470097
0.9143	High Similarity	NPC114119
0.9143	High Similarity	NPC471415
0.9143	High Similarity	NPC473108
0.9137	High Similarity	NPC59841
0.9137	High Similarity	NPC41782
0.9137	High Similarity	NPC475891
0.9137	High Similarity	NPC2613
0.9137	High Similarity	NPC204347
0.913	High Similarity	NPC22317
0.913	High Similarity	NPC266197
0.913	High Similarity	NPC291101
0.9118	High Similarity	NPC201357
0.9118	High Similarity	NPC256262
0.9118	High Similarity	NPC281521
0.9118	High Similarity	NPC164787
0.9118	High Similarity	NPC255147
0.9118	High Similarity	NPC473413
0.9111	High Similarity	NPC26394
0.9111	High Similarity	NPC263064
0.9104	High Similarity	NPC161557
0.9104	High Similarity	NPC228346
0.9104	High Similarity	NPC115207
0.9104	High Similarity	NPC158079
0.9104	High Similarity	NPC40432

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254759 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	854
0.2-0.3	1637
0.3-0.4	2691
0.4-0.5	1772
0.5-0.6	1025
0.6-0.7	671
0.7-0.8	221
0.8-0.85	11
0.85-0.9	3
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9098	High Similarity	NPD3027	Phase 3
0.9037	High Similarity	NPD1613	Approved
0.9037	High Similarity	NPD1612	Clinical (unspecified phase)
0.8881	High Similarity	NPD1529	Clinical (unspecified phase)
0.8806	High Similarity	NPD1530	Clinical (unspecified phase)
0.8529	High Similarity	NPD2861	Phase 2
0.8467	Intermediate Similarity	NPD4908	Phase 1
0.8358	Intermediate Similarity	NPD1610	Phase 2
0.8345	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD1934	Approved
0.817	Intermediate Similarity	NPD2801	Approved
0.8079	Intermediate Similarity	NPD1653	Approved
0.8077	Intermediate Similarity	NPD6234	Discontinued
0.8065	Intermediate Similarity	NPD3882	Suspended
0.806	Intermediate Similarity	NPD1548	Phase 1
0.8052	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3018	Phase 2
0.7971	Intermediate Similarity	NPD4749	Approved
0.7955	Intermediate Similarity	NPD5283	Phase 1
0.7911	Intermediate Similarity	NPD5494	Approved
0.7887	Intermediate Similarity	NPD4625	Phase 3
0.7871	Intermediate Similarity	NPD37	Approved
0.7862	Intermediate Similarity	NPD7199	Phase 2
0.7847	Intermediate Similarity	NPD4060	Phase 1
0.7842	Intermediate Similarity	NPD2982	Phase 2
0.7842	Intermediate Similarity	NPD2983	Phase 2
0.784	Intermediate Similarity	NPD3818	Discontinued
0.7834	Intermediate Similarity	NPD4965	Approved
0.7834	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD4967	Phase 2
0.7834	Intermediate Similarity	NPD4966	Approved
0.7832	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD6166	Phase 2
0.7826	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD228	Approved
0.777	Intermediate Similarity	NPD2981	Phase 2
0.7764	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD7228	Approved
0.7724	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD3620	Phase 2
0.7704	Intermediate Similarity	NPD6671	Approved
0.7698	Intermediate Similarity	NPD3705	Approved
0.7697	Intermediate Similarity	NPD1511	Approved
0.7683	Intermediate Similarity	NPD5844	Phase 1
0.7667	Intermediate Similarity	NPD6674	Discontinued
0.7667	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7652	Intermediate Similarity	NPD3021	Approved
0.7652	Intermediate Similarity	NPD3022	Approved
0.7636	Intermediate Similarity	NPD7074	Phase 3
0.7603	Intermediate Similarity	NPD1558	Phase 1
0.7597	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD1512	Approved
0.7589	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD7054	Approved
0.7571	Intermediate Similarity	NPD1091	Approved
0.7566	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD6355	Discontinued
0.7547	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD3817	Phase 2
0.7535	Intermediate Similarity	NPD6696	Suspended
0.753	Intermediate Similarity	NPD7472	Approved
0.7516	Intermediate Similarity	NPD4675	Approved
0.7516	Intermediate Similarity	NPD4678	Approved
0.75	Intermediate Similarity	NPD7549	Discontinued
0.75	Intermediate Similarity	NPD3892	Phase 2
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD422	Phase 1
0.7445	Intermediate Similarity	NPD7157	Approved
0.7444	Intermediate Similarity	NPD2684	Approved
0.7424	Intermediate Similarity	NPD968	Approved
0.7417	Intermediate Similarity	NPD5762	Approved
0.7417	Intermediate Similarity	NPD5763	Approved
0.7417	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD3540	Phase 1
0.7413	Intermediate Similarity	NPD8651	Approved
0.74	Intermediate Similarity	NPD5588	Approved
0.7386	Intermediate Similarity	NPD4110	Phase 3
0.7386	Intermediate Similarity	NPD6331	Phase 2
0.7386	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6797	Phase 2
0.7375	Intermediate Similarity	NPD1465	Phase 2
0.7368	Intermediate Similarity	NPD290	Approved
0.7357	Intermediate Similarity	NPD1357	Approved
0.7355	Intermediate Similarity	NPD7212	Phase 2
0.7355	Intermediate Similarity	NPD7213	Phase 3
0.7353	Intermediate Similarity	NPD7843	Approved
0.7351	Intermediate Similarity	NPD6100	Approved
0.7351	Intermediate Similarity	NPD6099	Approved
0.7351	Intermediate Similarity	NPD3539	Phase 1
0.7338	Intermediate Similarity	NPD2677	Approved
0.7337	Intermediate Similarity	NPD7251	Discontinued
0.7333	Intermediate Similarity	NPD4536	Approved
0.7333	Intermediate Similarity	NPD4538	Approved
0.7333	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2563	Approved
0.7329	Intermediate Similarity	NPD2560	Approved
0.7326	Intermediate Similarity	NPD4663	Approved
0.732	Intermediate Similarity	NPD4237	Approved
0.732	Intermediate Similarity	NPD1652	Phase 2
0.732	Intermediate Similarity	NPD4236	Phase 3
0.732	Intermediate Similarity	NPD5177	Phase 3
0.7315	Intermediate Similarity	NPD5735	Approved
0.7315	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5124	Phase 1
0.7308	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7447	Phase 1
0.7303	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7266	Discontinued
0.7303	Intermediate Similarity	NPD1375	Discontinued
0.7303	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6233	Phase 2
0.7296	Intermediate Similarity	NPD4380	Phase 2
0.7294	Intermediate Similarity	NPD7808	Phase 3
0.729	Intermediate Similarity	NPD5058	Phase 3
0.729	Intermediate Similarity	NPD7124	Phase 2
0.7289	Intermediate Similarity	NPD2489	Approved
0.7289	Intermediate Similarity	NPD27	Approved
0.7285	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7906	Approved
0.7278	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6232	Discontinued
0.7273	Intermediate Similarity	NPD7466	Approved
0.7267	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD4750	Phase 3
0.7255	Intermediate Similarity	NPD1549	Phase 2
0.7254	Intermediate Similarity	NPD3496	Discontinued
0.7251	Intermediate Similarity	NPD7310	Approved
0.7251	Intermediate Similarity	NPD7312	Approved
0.7251	Intermediate Similarity	NPD7311	Approved
0.7251	Intermediate Similarity	NPD4577	Approved
0.7251	Intermediate Similarity	NPD4578	Approved
0.7251	Intermediate Similarity	NPD7313	Approved
0.7248	Intermediate Similarity	NPD2238	Phase 2
0.7246	Intermediate Similarity	NPD7473	Discontinued
0.7244	Intermediate Similarity	NPD4357	Discontinued
0.7244	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD7075	Discontinued
0.7237	Intermediate Similarity	NPD2161	Phase 2
0.7235	Intermediate Similarity	NPD6559	Discontinued
0.7235	Intermediate Similarity	NPD7240	Approved
0.7233	Intermediate Similarity	NPD4005	Discontinued
0.723	Intermediate Similarity	NPD6798	Discontinued
0.7229	Intermediate Similarity	NPD2970	Approved
0.7229	Intermediate Similarity	NPD2969	Approved
0.7222	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5402	Approved
0.7212	Intermediate Similarity	NPD1247	Approved
0.7209	Intermediate Similarity	NPD7309	Approved
0.7209	Intermediate Similarity	NPD8053	Approved
0.7209	Intermediate Similarity	NPD8054	Approved
0.7208	Intermediate Similarity	NPD3060	Approved
0.7197	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD4123	Phase 3
0.7192	Intermediate Similarity	NPD6584	Phase 3
0.7171	Intermediate Similarity	NPD5960	Phase 3
0.7169	Intermediate Similarity	NPD7229	Phase 3
0.7169	Intermediate Similarity	NPD3051	Approved
0.7162	Intermediate Similarity	NPD7095	Approved
0.7161	Intermediate Similarity	NPD4628	Phase 3
0.7161	Intermediate Similarity	NPD3750	Approved
0.7161	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD2978	Approved
0.716	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD2977	Approved
0.7152	Intermediate Similarity	NPD6653	Approved
0.7152	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2424	Discontinued
0.7134	Intermediate Similarity	NPD6799	Approved
0.7126	Intermediate Similarity	NPD3926	Phase 2
0.7124	Intermediate Similarity	NPD2796	Approved
0.7124	Intermediate Similarity	NPD2935	Discontinued
0.7121	Intermediate Similarity	NPD846	Approved
0.7121	Intermediate Similarity	NPD940	Approved
0.7115	Intermediate Similarity	NPD6190	Approved
0.711	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6111	Discontinued
0.7103	Intermediate Similarity	NPD5327	Phase 3
0.7099	Intermediate Similarity	NPD3383	Approved
0.7099	Intermediate Similarity	NPD3382	Approved
0.7099	Intermediate Similarity	NPD3384	Approved
0.7097	Intermediate Similarity	NPD4162	Approved
0.7095	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5536	Phase 2
0.7089	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD230	Phase 1
0.7081	Intermediate Similarity	NPD6599	Discontinued
0.7078	Intermediate Similarity	NPD6002	Phase 3
0.7078	Intermediate Similarity	NPD6005	Phase 3

Structure

CID254759 OpenBabel06191716052D 22 24 0 0 1 0 0 0 0 0999 V2000 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -0.0570 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 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 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 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 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 -3.0878 1.6750 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 -3.5878 0.8090 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 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 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 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 1 1 1 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 10 1 6 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	179443
ChEMBL	CHEMBL1801604
ZINC

Physicochemical Properties

Molecular Weight:	302.12
ALogP:	-1.0953
MLogP:	2.78
XLogP:	1.984
# Rotatable Bonds:	8
Polar Surface Area:	68.15
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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