NPASS Natural Product

Natural Product: NPC70682

Natural Product ID:	NPC70682
Common Name:	(3R)-3-(3-Hydroxy-2,4-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-3,4-Dihydro-2H-Chromen-7-Ol
IUPAC Name:	(3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
Synonyms:	8-prenylmucronulatol
Molecular Formula:	C22H26O5
Standard InCHIKey:	WEMQLGFQFNBABO-HNNXBMFYSA-N
Standard InCHI:	InChI=1S/C22H26O5/c1-13(2)5-7-17-18(23)9-6-14-11-15(12-27-21(14)17)16-8-10-19(25-3)20(24)22(16)26-4/h5-6,8-10,15,23-24H,7,11-12H2,1-4H3/t15-/m0/s1
Canonical SMILES:	COc1ccc(c(c1O)OC)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)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
NPO6580	Smirnowia iranica	Species	Fabaceae	Eukaryota				PMID[12502308]

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	1
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	218000	nM	PubChem BioAssay data set
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	99000	nM	23273047
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	109000	nM	23273047
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10300	nM	19117399
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	9200	nM	19117399
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	6900	nM	23634786
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	7900	nM	23634786

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 NPC70682 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	289
0.1-0.2	1161
0.2-0.3	2540
0.3-0.4	6839
0.4-0.5	6505
0.5-0.6	2149
0.6-0.7	3943
0.7-0.8	5268
0.8-0.85	1269
0.85-0.9	576
0.9-0.95	299
0.95-1	51

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC260741
0.985	High Similarity	NPC35216
0.9847	High Similarity	NPC265433
0.9847	High Similarity	NPC248727
0.9847	High Similarity	NPC162659
0.9847	High Similarity	NPC270456
0.9776	High Similarity	NPC204347
0.9776	High Similarity	NPC475891
0.9776	High Similarity	NPC59841
0.9776	High Similarity	NPC2613
0.9774	High Similarity	NPC259519
0.9699	High Similarity	NPC25966
0.9699	High Similarity	NPC127218
0.9699	High Similarity	NPC245207
0.9699	High Similarity	NPC319647
0.9695	High Similarity	NPC317380
0.9632	High Similarity	NPC280092
0.9632	High Similarity	NPC93323
0.9632	High Similarity	NPC12641
0.9632	High Similarity	NPC473108
0.9632	High Similarity	NPC45257
0.9627	High Similarity	NPC309124
0.9627	High Similarity	NPC184797
0.9624	High Similarity	NPC276490
0.9621	High Similarity	NPC112939
0.9621	High Similarity	NPC473413
0.9621	High Similarity	NPC474206
0.9621	High Similarity	NPC112246
0.9621	High Similarity	NPC121812
0.9621	High Similarity	NPC470356
0.9621	High Similarity	NPC94750
0.9559	High Similarity	NPC85264
0.9559	High Similarity	NPC102044
0.9559	High Similarity	NPC47633
0.9556	High Similarity	NPC263261
0.9556	High Similarity	NPC87725
0.9556	High Similarity	NPC471389
0.9552	High Similarity	NPC32630
0.9552	High Similarity	NPC236306
0.9552	High Similarity	NPC473739
0.9552	High Similarity	NPC232164
0.9549	High Similarity	NPC306441
0.9549	High Similarity	NPC470802
0.9549	High Similarity	NPC230734
0.9549	High Similarity	NPC474639
0.9549	High Similarity	NPC173660
0.9549	High Similarity	NPC16435
0.9549	High Similarity	NPC227503
0.9542	High Similarity	NPC202762
0.9542	High Similarity	NPC86655
0.9542	High Similarity	NPC127624
0.9489	High Similarity	NPC50250
0.9489	High Similarity	NPC63879
0.9485	High Similarity	NPC107161
0.9478	High Similarity	NPC474282
0.9478	High Similarity	NPC176051
0.9478	High Similarity	NPC102904
0.9478	High Similarity	NPC103976
0.9478	High Similarity	NPC107551
0.9478	High Similarity	NPC326797
0.9478	High Similarity	NPC211549
0.9474	High Similarity	NPC151224
0.9474	High Similarity	NPC195022
0.9474	High Similarity	NPC47398
0.9474	High Similarity	NPC61946
0.9474	High Similarity	NPC260898
0.9474	High Similarity	NPC234333
0.947	High Similarity	NPC11060
0.947	High Similarity	NPC229442
0.947	High Similarity	NPC168059
0.9424	High Similarity	NPC21776
0.9424	High Similarity	NPC16269
0.9412	High Similarity	NPC265075
0.9412	High Similarity	NPC247291
0.9407	High Similarity	NPC471388
0.9403	High Similarity	NPC269091
0.9403	High Similarity	NPC234952
0.9403	High Similarity	NPC302701
0.9398	High Similarity	NPC478085
0.9353	High Similarity	NPC233980
0.9353	High Similarity	NPC260397
0.9348	High Similarity	NPC469795
0.9338	High Similarity	NPC254759
0.9338	High Similarity	NPC160283
0.9338	High Similarity	NPC27495
0.9333	High Similarity	NPC477938
0.9328	High Similarity	NPC256262
0.9328	High Similarity	NPC164787
0.9323	High Similarity	NPC263064
0.9323	High Similarity	NPC475840
0.9291	High Similarity	NPC211561
0.9286	High Similarity	NPC474397
0.9286	High Similarity	NPC101376
0.9281	High Similarity	NPC469557
0.927	High Similarity	NPC178054
0.9265	High Similarity	NPC292882
0.9265	High Similarity	NPC184613
0.9259	High Similarity	NPC472334
0.9259	High Similarity	NPC477939
0.9259	High Similarity	NPC472336
0.9259	High Similarity	NPC177160
0.9259	High Similarity	NPC54743
0.9259	High Similarity	NPC209985
0.9259	High Similarity	NPC156502
0.9259	High Similarity	NPC10737
0.9259	High Similarity	NPC263367
0.9259	High Similarity	NPC29799
0.9254	High Similarity	NPC49603
0.9254	High Similarity	NPC193026
0.9254	High Similarity	NPC187616
0.9254	High Similarity	NPC170694
0.9254	High Similarity	NPC106215
0.9248	High Similarity	NPC219876
0.9248	High Similarity	NPC126029
0.9248	High Similarity	NPC15658
0.9248	High Similarity	NPC185604
0.9248	High Similarity	NPC6451
0.9248	High Similarity	NPC253105
0.9248	High Similarity	NPC78770
0.9248	High Similarity	NPC61477
0.9248	High Similarity	NPC261619
0.9248	High Similarity	NPC201587
0.9242	High Similarity	NPC91291
0.9237	High Similarity	NPC226331
0.9237	High Similarity	NPC28765
0.9237	High Similarity	NPC53986
0.9237	High Similarity	NPC38664
0.9237	High Similarity	NPC46274
0.9225	High Similarity	NPC477612
0.922	High Similarity	NPC473876
0.9214	High Similarity	NPC211758
0.9214	High Similarity	NPC87794
0.9209	High Similarity	NPC473845
0.9197	High Similarity	NPC22317
0.9197	High Similarity	NPC198038
0.9197	High Similarity	NPC266197
0.9197	High Similarity	NPC291101
0.9185	High Similarity	NPC472337
0.9185	High Similarity	NPC313081
0.9179	High Similarity	NPC158331
0.9179	High Similarity	NPC92805
0.9173	High Similarity	NPC268266
0.9173	High Similarity	NPC474356
0.9173	High Similarity	NPC472597
0.9173	High Similarity	NPC220825
0.9173	High Similarity	NPC268342
0.9173	High Similarity	NPC45715
0.9173	High Similarity	NPC474017
0.9173	High Similarity	NPC103799
0.9173	High Similarity	NPC42760
0.9173	High Similarity	NPC12275
0.9173	High Similarity	NPC232275
0.9167	High Similarity	NPC93962
0.9161	High Similarity	NPC2745
0.916	High Similarity	NPC124452
0.916	High Similarity	NPC250432
0.916	High Similarity	NPC82679
0.916	High Similarity	NPC236791
0.916	High Similarity	NPC252131
0.916	High Similarity	NPC74817
0.916	High Similarity	NPC127587
0.916	High Similarity	NPC5447
0.916	High Similarity	NPC210355
0.916	High Similarity	NPC324112
0.916	High Similarity	NPC169474
0.916	High Similarity	NPC293054
0.916	High Similarity	NPC246620
0.916	High Similarity	NPC159968
0.916	High Similarity	NPC282000
0.9149	High Similarity	NPC236202
0.9149	High Similarity	NPC58190
0.9149	High Similarity	NPC70409
0.9149	High Similarity	NPC202742
0.9149	High Similarity	NPC263940
0.9149	High Similarity	NPC18185
0.9149	High Similarity	NPC204770
0.9149	High Similarity	NPC82917
0.9149	High Similarity	NPC170103
0.9149	High Similarity	NPC262911
0.9149	High Similarity	NPC294558
0.9149	High Similarity	NPC108811
0.9143	High Similarity	NPC307466
0.9143	High Similarity	NPC181615
0.9137	High Similarity	NPC477616
0.9137	High Similarity	NPC81638
0.913	High Similarity	NPC311530
0.913	High Similarity	NPC71046
0.9124	High Similarity	NPC6300
0.9124	High Similarity	NPC22517
0.9124	High Similarity	NPC230124
0.9124	High Similarity	NPC114171
0.9118	High Similarity	NPC202846
0.9118	High Similarity	NPC143139
0.9118	High Similarity	NPC78047
0.9111	High Similarity	NPC209199
0.9111	High Similarity	NPC117048
0.9111	High Similarity	NPC124085
0.9111	High Similarity	NPC287745
0.9104	High Similarity	NPC7903
0.9104	High Similarity	NPC35932

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC70682 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	880
0.2-0.3	1542
0.3-0.4	2669
0.4-0.5	1821
0.5-0.6	992
0.6-0.7	711
0.7-0.8	236
0.8-0.85	16
0.85-0.9	3
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9248	High Similarity	NPD1613	Approved
0.9248	High Similarity	NPD1612	Clinical (unspecified phase)
0.9237	High Similarity	NPD1529	Clinical (unspecified phase)
0.916	High Similarity	NPD1530	Clinical (unspecified phase)
0.9023	High Similarity	NPD3027	Phase 3
0.8955	High Similarity	NPD4907	Clinical (unspecified phase)
0.8806	High Similarity	NPD4908	Phase 1
0.8702	High Similarity	NPD1610	Phase 2
0.8467	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD4625	Phase 3
0.84	Intermediate Similarity	NPD1934	Approved
0.8321	Intermediate Similarity	NPD2861	Phase 2
0.8296	Intermediate Similarity	NPD4749	Approved
0.8273	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1548	Phase 1
0.8156	Intermediate Similarity	NPD4060	Phase 1
0.8105	Intermediate Similarity	NPD2801	Approved
0.8082	Intermediate Similarity	NPD6674	Discontinued
0.8082	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD3018	Phase 2
0.8015	Intermediate Similarity	NPD5283	Phase 1
0.8013	Intermediate Similarity	NPD1653	Approved
0.8013	Intermediate Similarity	NPD6234	Discontinued
0.8	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6166	Phase 2
0.7987	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD2982	Phase 2
0.7899	Intermediate Similarity	NPD2983	Phase 2
0.7885	Intermediate Similarity	NPD3882	Suspended
0.7867	Intermediate Similarity	NPD1511	Approved
0.7863	Intermediate Similarity	NPD228	Approved
0.7848	Intermediate Similarity	NPD5494	Approved
0.7842	Intermediate Similarity	NPD8651	Approved
0.784	Intermediate Similarity	NPD5844	Phase 1
0.7826	Intermediate Similarity	NPD2981	Phase 2
0.7806	Intermediate Similarity	NPD37	Approved
0.7799	Intermediate Similarity	NPD7199	Phase 2
0.7791	Intermediate Similarity	NPD7074	Phase 3
0.7778	Intermediate Similarity	NPD7228	Approved
0.7778	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3620	Phase 2
0.7771	Intermediate Similarity	NPD4967	Phase 2
0.7771	Intermediate Similarity	NPD4966	Approved
0.7771	Intermediate Similarity	NPD4965	Approved
0.777	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD1512	Approved
0.774	Intermediate Similarity	NPD4536	Approved
0.774	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD4538	Approved
0.773	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD7054	Approved
0.7724	Intermediate Similarity	NPD5124	Phase 1
0.7724	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD3022	Approved
0.771	Intermediate Similarity	NPD3021	Approved
0.7707	Intermediate Similarity	NPD3817	Phase 2
0.7702	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD7472	Approved
0.7677	Intermediate Similarity	NPD4380	Phase 2
0.7669	Intermediate Similarity	NPD3818	Discontinued
0.7655	Intermediate Similarity	NPD1558	Phase 1
0.7643	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD1465	Phase 2
0.764	Intermediate Similarity	NPD6232	Discontinued
0.7639	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD6099	Approved
0.7635	Intermediate Similarity	NPD6100	Approved
0.763	Intermediate Similarity	NPD6671	Approved
0.7626	Intermediate Similarity	NPD1091	Approved
0.7616	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD7075	Discontinued
0.7607	Intermediate Similarity	NPD7473	Discontinued
0.7595	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD7447	Phase 1
0.7568	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD5588	Approved
0.7568	Intermediate Similarity	NPD5960	Phase 3
0.7568	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD4675	Approved
0.7564	Intermediate Similarity	NPD4678	Approved
0.755	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD6331	Phase 2
0.7545	Intermediate Similarity	NPD7549	Discontinued
0.7532	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7819	Suspended
0.753	Intermediate Similarity	NPD6797	Phase 2
0.7516	Intermediate Similarity	NPD7213	Phase 3
0.7516	Intermediate Similarity	NPD7212	Phase 2
0.7516	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7157	Approved
0.75	Intermediate Similarity	NPD3705	Approved
0.75	Intermediate Similarity	NPD422	Phase 1
0.75	Intermediate Similarity	NPD2684	Approved
0.7485	Intermediate Similarity	NPD7251	Discontinued
0.7483	Intermediate Similarity	NPD1652	Phase 2
0.7483	Intermediate Similarity	NPD5177	Phase 3
0.7467	Intermediate Similarity	NPD3540	Phase 1
0.7467	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD7266	Discontinued
0.7467	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD8054	Approved
0.7456	Intermediate Similarity	NPD8053	Approved
0.7451	Intermediate Similarity	NPD5058	Phase 3
0.744	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7808	Phase 3
0.7434	Intermediate Similarity	NPD3892	Phase 2
0.7425	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1549	Phase 2
0.7407	Intermediate Similarity	NPD7843	Approved
0.74	Intermediate Similarity	NPD3539	Phase 1
0.7391	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4005	Discontinued
0.7381	Intermediate Similarity	NPD6559	Discontinued
0.7365	Intermediate Similarity	NPD6355	Discontinued
0.7365	Intermediate Similarity	NPD5735	Approved
0.7362	Intermediate Similarity	NPD6959	Discontinued
0.7361	Intermediate Similarity	NPD6584	Phase 3
0.7355	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD5763	Approved
0.7351	Intermediate Similarity	NPD5762	Approved
0.7343	Intermediate Similarity	NPD6696	Suspended
0.7338	Intermediate Similarity	NPD7124	Phase 2
0.7333	Intermediate Similarity	NPD2489	Approved
0.7333	Intermediate Similarity	NPD27	Approved
0.7329	Intermediate Similarity	NPD7095	Approved
0.7329	Intermediate Similarity	NPD7768	Phase 2
0.732	Intermediate Similarity	NPD3750	Approved
0.732	Intermediate Similarity	NPD7466	Approved
0.7317	Intermediate Similarity	NPD7229	Phase 3
0.7313	Intermediate Similarity	NPD4750	Phase 3
0.7305	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2424	Discontinued
0.7296	Intermediate Similarity	NPD7411	Suspended
0.7296	Intermediate Similarity	NPD6072	Discontinued
0.7294	Intermediate Similarity	NPD4577	Approved
0.7294	Intermediate Similarity	NPD4578	Approved
0.7294	Intermediate Similarity	NPD7311	Approved
0.7294	Intermediate Similarity	NPD7313	Approved
0.7294	Intermediate Similarity	NPD7310	Approved
0.7294	Intermediate Similarity	NPD7312	Approved
0.7293	Intermediate Similarity	NPD290	Approved
0.7279	Intermediate Similarity	NPD6798	Discontinued
0.7278	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7240	Approved
0.7273	Intermediate Similarity	NPD2969	Approved
0.7273	Intermediate Similarity	NPD2970	Approved
0.7273	Intermediate Similarity	NPD2677	Approved
0.7267	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4663	Approved
0.7251	Intermediate Similarity	NPD7309	Approved
0.725	Intermediate Similarity	NPD6801	Discontinued
0.7244	Intermediate Similarity	NPD4123	Phase 3
0.7244	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1375	Discontinued
0.7234	Intermediate Similarity	NPD6516	Phase 2
0.7234	Intermediate Similarity	NPD5846	Approved
0.7225	Intermediate Similarity	NPD7906	Approved
0.7219	Intermediate Similarity	NPD1510	Phase 2
0.7218	Intermediate Similarity	NPD968	Approved
0.7212	Intermediate Similarity	NPD3051	Approved
0.7209	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4535	Phase 3
0.7208	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4110	Phase 3
0.7205	Intermediate Similarity	NPD8455	Phase 2
0.7205	Intermediate Similarity	NPD5929	Approved
0.72	Intermediate Similarity	NPD4097	Suspended
0.7194	Intermediate Similarity	NPD7340	Approved
0.7181	Intermediate Similarity	NPD2238	Phase 2
0.7179	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4357	Discontinued
0.7179	Intermediate Similarity	NPD7041	Phase 2
0.7179	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD6799	Approved
0.7176	Intermediate Similarity	NPD940	Approved
0.7176	Intermediate Similarity	NPD846	Approved
0.7172	Intermediate Similarity	NPD2797	Approved
0.7171	Intermediate Similarity	NPD2796	Approved
0.7171	Intermediate Similarity	NPD2935	Discontinued
0.7153	Intermediate Similarity	NPD5327	Phase 3
0.7153	Intermediate Similarity	NPD6582	Phase 2
0.7153	Intermediate Similarity	NPD6583	Phase 3
0.7152	Intermediate Similarity	NPD6111	Discontinued
0.7152	Intermediate Similarity	NPD7097	Phase 1
0.7151	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5536	Phase 2
0.7143	Intermediate Similarity	NPD3060	Approved
0.7143	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD230	Phase 1
0.7126	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6599	Discontinued

Structure

NPC70682 OpenBabel07101718182D 27 29 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 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 -0.0000 2.0000 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 2.5981 -2.5000 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 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 1 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	637051
ChEMBL	CHEMBL501755
ZINC

Physicochemical Properties

Molecular Weight:	370.18
ALogP:	0.7258
MLogP:	3.33
XLogP:	3.352
# Rotatable Bonds:	11
Polar Surface Area:	68.15
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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