NPASS Natural Product

Natural Product: NPC115335

Natural Product ID:	NPC115335
Common Name:	Erybreadin B
IUPAC Name:
Synonyms:
Molecular Formula:	C25H26O4
Standard InCHIKey:	XDRMVDDOBVPELW-CYFREDJKSA-N
Standard InCHI:	InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1
Canonical SMILES:	CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C
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
NPO13293	Lespedeza floribunda	Species	Fabaceae	Eukaryota	roots			PMID[19132934]
NPO8526	Erythrina abyssinica	Species	Fabaceae	Eukaryota				PMID[19836230]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	4
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	7700	nM	24613456
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	11800	nM	17190440
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6200	nM	11325227
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5600	nM	PubChem BioAssay data set
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4200	nM	7595595
NPT2	Others	Unspecified		IC50	=	2930	nM	DrugMatrix in vitro pharmacology data

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 NPC115335 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	248
0.1-0.2	1071
0.2-0.3	2152
0.3-0.4	5660
0.4-0.5	7883
0.5-0.6	2571
0.6-0.7	5101
0.7-0.8	4940
0.8-0.85	978
0.85-0.9	191
0.9-0.95	49
0.95-1	45

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC198154
1.0	High Similarity	NPC225696
1.0	High Similarity	NPC296915
1.0	High Similarity	NPC223008
1.0	High Similarity	NPC97834
0.9843	High Similarity	NPC13005
0.9764	High Similarity	NPC206224
0.9764	High Similarity	NPC118114
0.9764	High Similarity	NPC164804
0.9764	High Similarity	NPC196765
0.9764	High Similarity	NPC293203
0.9764	High Similarity	NPC280653
0.9764	High Similarity	NPC118683
0.9764	High Similarity	NPC12875
0.9764	High Similarity	NPC228369
0.9764	High Similarity	NPC129106
0.9764	High Similarity	NPC476166
0.9764	High Similarity	NPC129784
0.9764	High Similarity	NPC17343
0.9764	High Similarity	NPC236014
0.9764	High Similarity	NPC268917
0.9764	High Similarity	NPC68205
0.9764	High Similarity	NPC164574
0.9764	High Similarity	NPC244888
0.9764	High Similarity	NPC150011
0.9764	High Similarity	NPC207892
0.9764	High Similarity	NPC211413
0.9764	High Similarity	NPC300875
0.9692	High Similarity	NPC18189
0.9692	High Similarity	NPC262585
0.9692	High Similarity	NPC20829
0.9685	High Similarity	NPC470225
0.9685	High Similarity	NPC27187
0.9612	High Similarity	NPC77196
0.9612	High Similarity	NPC85435
0.9609	High Similarity	NPC181497
0.9609	High Similarity	NPC271945
0.9549	High Similarity	NPC5155
0.9545	High Similarity	NPC475836
0.9538	High Similarity	NPC117048
0.9538	High Similarity	NPC124085
0.9528	High Similarity	NPC39064
0.9528	High Similarity	NPC38664
0.9528	High Similarity	NPC47283
0.9528	High Similarity	NPC53986
0.947	High Similarity	NPC474687
0.9462	High Similarity	NPC92805
0.9457	High Similarity	NPC162801
0.9453	High Similarity	NPC134360
0.9453	High Similarity	NPC93962
0.9449	High Similarity	NPC149796
0.9394	High Similarity	NPC3049
0.9375	High Similarity	NPC274717
0.937	High Similarity	NPC283049
0.937	High Similarity	NPC471215
0.937	High Similarity	NPC230479
0.937	High Similarity	NPC262573
0.937	High Similarity	NPC50315
0.937	High Similarity	NPC26879
0.9291	High Similarity	NPC188022
0.9291	High Similarity	NPC17809
0.9291	High Similarity	NPC102540
0.9291	High Similarity	NPC285040
0.9291	High Similarity	NPC103420
0.927	High Similarity	NPC469557
0.9242	High Similarity	NPC473107
0.9219	High Similarity	NPC276212
0.9213	High Similarity	NPC246648
0.9213	High Similarity	NPC294156
0.9213	High Similarity	NPC134195
0.9213	High Similarity	NPC106914
0.9213	High Similarity	NPC86502
0.9213	High Similarity	NPC197351
0.9213	High Similarity	NPC256015
0.9173	High Similarity	NPC125579
0.916	High Similarity	NPC103799
0.9141	High Similarity	NPC81641
0.9137	High Similarity	NPC21776
0.9137	High Similarity	NPC16269
0.9134	High Similarity	NPC76465
0.9134	High Similarity	NPC38761
0.9104	High Similarity	NPC471522
0.9077	High Similarity	NPC222572
0.9077	High Similarity	NPC87224
0.9055	High Similarity	NPC150026
0.9055	High Similarity	NPC36016
0.9055	High Similarity	NPC100099
0.9051	High Similarity	NPC59841
0.9051	High Similarity	NPC475891
0.9051	High Similarity	NPC2613
0.9051	High Similarity	NPC204347
0.9037	High Similarity	NPC470308
0.9037	High Similarity	NPC470307
0.9023	High Similarity	NPC215037
0.8976	High Similarity	NPC54972
0.8976	High Similarity	NPC193364
0.8963	High Similarity	NPC141717
0.8955	High Similarity	NPC476616
0.8955	High Similarity	NPC476617
0.8955	High Similarity	NPC476615
0.8921	High Similarity	NPC45257
0.8921	High Similarity	NPC12641
0.8921	High Similarity	NPC93323
0.8921	High Similarity	NPC475492
0.8921	High Similarity	NPC280092
0.8915	High Similarity	NPC159132
0.8905	High Similarity	NPC309124
0.8905	High Similarity	NPC184797
0.8905	High Similarity	NPC27495
0.8897	High Similarity	NPC477938
0.8889	High Similarity	NPC15109
0.8889	High Similarity	NPC11727
0.8889	High Similarity	NPC473413
0.8865	High Similarity	NPC101376
0.8857	High Similarity	NPC106126
0.8857	High Similarity	NPC108994
0.8855	High Similarity	NPC473134
0.8849	High Similarity	NPC102044
0.8849	High Similarity	NPC85264
0.8849	High Similarity	NPC47633
0.8841	High Similarity	NPC87725
0.8841	High Similarity	NPC263261
0.8841	High Similarity	NPC277331
0.8841	High Similarity	NPC100482
0.8832	High Similarity	NPC236306
0.8832	High Similarity	NPC260741
0.8832	High Similarity	NPC232164
0.8832	High Similarity	NPC70682
0.8832	High Similarity	NPC473739
0.8832	High Similarity	NPC32630
0.8824	High Similarity	NPC126101
0.8819	High Similarity	NPC93398
0.8819	High Similarity	NPC160196
0.8819	High Similarity	NPC258979
0.8819	High Similarity	NPC8283
0.8815	High Similarity	NPC131950
0.8806	High Similarity	NPC472798
0.8794	High Similarity	NPC233980
0.8786	High Similarity	NPC63879
0.8786	High Similarity	NPC473108
0.8777	High Similarity	NPC107161
0.8777	High Similarity	NPC472353
0.8768	High Similarity	NPC213607
0.8768	High Similarity	NPC182509
0.8768	High Similarity	NPC174787
0.875	High Similarity	NPC151224
0.8741	High Similarity	NPC11060
0.874	High Similarity	NPC59561
0.874	High Similarity	NPC295259
0.874	High Similarity	NPC172253
0.8731	High Similarity	NPC472590
0.8731	High Similarity	NPC160623
0.8723	High Similarity	NPC43716
0.8723	High Similarity	NPC101255
0.8723	High Similarity	NPC475719
0.8722	High Similarity	NPC472796
0.8722	High Similarity	NPC96719
0.8722	High Similarity	NPC472795
0.8722	High Similarity	NPC472797
0.8722	High Similarity	NPC222108
0.8712	High Similarity	NPC46978
0.8705	High Similarity	NPC247291
0.8705	High Similarity	NPC108674
0.8705	High Similarity	NPC265075
0.8705	High Similarity	NPC35216
0.8702	High Similarity	NPC167571
0.8702	High Similarity	NPC278552
0.8702	High Similarity	NPC207179
0.8699	High Similarity	NPC188578
0.8699	High Similarity	NPC80918
0.8699	High Similarity	NPC159922
0.8696	High Similarity	NPC144512
0.8696	High Similarity	NPC471388
0.8696	High Similarity	NPC137262
0.8696	High Similarity	NPC35501
0.8696	High Similarity	NPC37428
0.8696	High Similarity	NPC47040
0.8696	High Similarity	NPC278600
0.8692	High Similarity	NPC474160
0.8686	High Similarity	NPC265433
0.8686	High Similarity	NPC234952
0.8686	High Similarity	NPC230734
0.8686	High Similarity	NPC470802
0.8686	High Similarity	NPC227503
0.8686	High Similarity	NPC270456
0.8686	High Similarity	NPC248727
0.8686	High Similarity	NPC474639
0.8686	High Similarity	NPC472800
0.8686	High Similarity	NPC173660
0.8686	High Similarity	NPC78047
0.8686	High Similarity	NPC162659
0.8686	High Similarity	NPC327735
0.8682	High Similarity	NPC476633
0.8671	High Similarity	NPC227516
0.8671	High Similarity	NPC20757
0.8662	High Similarity	NPC260397
0.8662	High Similarity	NPC14468
0.8661	High Similarity	NPC74821
0.8661	High Similarity	NPC131118
0.8647	High Similarity	NPC211179

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC115335 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	855
0.2-0.3	1312
0.3-0.4	2571
0.4-0.5	2104
0.5-0.6	1153
0.6-0.7	712
0.7-0.8	191
0.8-0.85	15
0.85-0.9	4
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.938	High Similarity	NPD4907	Clinical (unspecified phase)
0.9225	High Similarity	NPD4908	Phase 1
0.8976	High Similarity	NPD1610	Phase 2
0.8661	High Similarity	NPD1548	Phase 1
0.8582	High Similarity	NPD4625	Phase 3
0.8571	High Similarity	NPD2861	Phase 2
0.8467	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD5124	Phase 1
0.8409	Intermediate Similarity	NPD4749	Approved
0.8394	Intermediate Similarity	NPD1613	Approved
0.8394	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8162	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD7212	Phase 2
0.8082	Intermediate Similarity	NPD7213	Phase 3
0.8043	Intermediate Similarity	NPD3027	Phase 3
0.8027	Intermediate Similarity	NPD7447	Phase 1
0.8027	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7466	Approved
0.7931	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD4380	Phase 2
0.7857	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD422	Phase 1
0.7843	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5588	Approved
0.777	Intermediate Similarity	NPD5058	Phase 3
0.7755	Intermediate Similarity	NPD3750	Approved
0.7746	Intermediate Similarity	NPD4060	Phase 1
0.774	Intermediate Similarity	NPD1549	Phase 2
0.7737	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD6671	Approved
0.7724	Intermediate Similarity	NPD6100	Approved
0.7724	Intermediate Similarity	NPD6099	Approved
0.7708	Intermediate Similarity	NPD4538	Approved
0.7708	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD4536	Approved
0.7698	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD8651	Approved
0.7681	Intermediate Similarity	NPD6696	Suspended
0.7655	Intermediate Similarity	NPD7033	Discontinued
0.7635	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD7768	Phase 2
0.7603	Intermediate Similarity	NPD2796	Approved
0.7597	Intermediate Similarity	NPD7411	Suspended
0.7595	Intermediate Similarity	NPD5494	Approved
0.7591	Intermediate Similarity	NPD1091	Approved
0.758	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD7075	Discontinued
0.7568	Intermediate Similarity	NPD1652	Phase 2
0.7551	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD6002	Phase 3
0.7551	Intermediate Similarity	NPD6005	Phase 3
0.7551	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD6004	Phase 3
0.755	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD1934	Approved
0.7547	Intermediate Similarity	NPD6959	Discontinued
0.7534	Intermediate Similarity	NPD5960	Phase 3
0.7534	Intermediate Similarity	NPD1510	Phase 2
0.7517	Intermediate Similarity	NPD3892	Phase 2
0.75	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD7229	Phase 3
0.75	Intermediate Similarity	NPD2797	Approved
0.75	Intermediate Similarity	NPD2424	Discontinued
0.7485	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD7097	Phase 1
0.745	Intermediate Similarity	NPD6674	Discontinued
0.7448	Intermediate Similarity	NPD6355	Discontinued
0.7442	Intermediate Similarity	NPD968	Approved
0.7436	Intermediate Similarity	NPD37	Approved
0.7421	Intermediate Similarity	NPD6234	Discontinued
0.7415	Intermediate Similarity	NPD3748	Approved
0.7407	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD4967	Phase 2
0.7405	Intermediate Similarity	NPD4965	Approved
0.7405	Intermediate Similarity	NPD4966	Approved
0.7405	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD940	Approved
0.7402	Intermediate Similarity	NPD846	Approved
0.7379	Intermediate Similarity	NPD2238	Phase 2
0.7378	Intermediate Similarity	NPD5844	Phase 1
0.7368	Intermediate Similarity	NPD7041	Phase 2
0.7368	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD3268	Approved
0.7358	Intermediate Similarity	NPD3749	Approved
0.7357	Intermediate Similarity	NPD6582	Phase 2
0.7357	Intermediate Similarity	NPD6583	Phase 3
0.7357	Intermediate Similarity	NPD5327	Phase 3
0.7349	Intermediate Similarity	NPD6559	Discontinued
0.7333	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2800	Approved
0.7333	Intermediate Similarity	NPD7157	Approved
0.7329	Intermediate Similarity	NPD5735	Approved
0.7328	Intermediate Similarity	NPD2684	Approved
0.7325	Intermediate Similarity	NPD6801	Discontinued
0.7324	Intermediate Similarity	NPD6584	Phase 3
0.7317	Intermediate Similarity	NPD7228	Approved
0.7305	Intermediate Similarity	NPD3225	Approved
0.7305	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6666	Approved
0.7303	Intermediate Similarity	NPD6667	Approved
0.7301	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD6166	Phase 2
0.7301	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7741	Discontinued
0.729	Intermediate Similarity	NPD1653	Approved
0.7279	Intermediate Similarity	NPD4097	Suspended
0.7279	Intermediate Similarity	NPD7340	Approved
0.7279	Intermediate Similarity	NPD6353	Approved
0.7278	Intermediate Similarity	NPD2801	Approved
0.7278	Intermediate Similarity	NPD8455	Phase 2
0.7273	Intermediate Similarity	NPD3018	Phase 2
0.7273	Intermediate Similarity	NPD4750	Phase 3
0.7267	Intermediate Similarity	NPD7037	Approved
0.7261	Intermediate Similarity	NPD6072	Discontinued
0.726	Intermediate Similarity	NPD4140	Approved
0.726	Intermediate Similarity	NPD1240	Approved
0.7255	Intermediate Similarity	NPD1511	Approved
0.7252	Intermediate Similarity	NPD290	Approved
0.7244	Intermediate Similarity	NPD3020	Approved
0.7244	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6798	Discontinued
0.7239	Intermediate Similarity	NPD5535	Approved
0.7239	Intermediate Similarity	NPD7843	Approved
0.723	Intermediate Similarity	NPD2200	Suspended
0.7222	Intermediate Similarity	NPD7199	Phase 2
0.7212	Intermediate Similarity	NPD3818	Discontinued
0.7208	Intermediate Similarity	NPD2532	Approved
0.7208	Intermediate Similarity	NPD2533	Approved
0.7208	Intermediate Similarity	NPD2534	Approved
0.7203	Intermediate Similarity	NPD3691	Phase 2
0.7203	Intermediate Similarity	NPD3690	Phase 2
0.7202	Intermediate Similarity	NPD7549	Discontinued
0.72	Intermediate Similarity	NPD5762	Approved
0.72	Intermediate Similarity	NPD5763	Approved
0.72	Intermediate Similarity	NPD7030	Discontinued
0.7194	Intermediate Similarity	NPD5126	Approved
0.7194	Intermediate Similarity	NPD5125	Phase 3
0.7188	Intermediate Similarity	NPD3882	Suspended
0.7185	Intermediate Similarity	NPD5283	Phase 1
0.7185	Intermediate Similarity	NPD1398	Phase 1
0.7181	Intermediate Similarity	NPD3846	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6331	Phase 2
0.7171	Intermediate Similarity	NPD4535	Phase 3
0.717	Intermediate Similarity	NPD5929	Approved
0.7169	Intermediate Similarity	NPD7054	Approved
0.7162	Intermediate Similarity	NPD1607	Approved
0.7162	Intermediate Similarity	NPD2157	Approved
0.7161	Intermediate Similarity	NPD1512	Approved
0.7152	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1551	Phase 2
0.7133	Intermediate Similarity	NPD2935	Discontinued
0.7126	Intermediate Similarity	NPD7074	Phase 3
0.7126	Intermediate Similarity	NPD7472	Approved
0.7115	Intermediate Similarity	NPD5403	Approved
0.7115	Intermediate Similarity	NPD920	Approved
0.7114	Intermediate Similarity	NPD7119	Phase 2
0.7113	Intermediate Similarity	NPD2983	Phase 2
0.7113	Intermediate Similarity	NPD2982	Phase 2
0.7086	Intermediate Similarity	NPD4360	Phase 2
0.7086	Intermediate Similarity	NPD4363	Phase 3
0.7083	Intermediate Similarity	NPD6797	Phase 2
0.7083	Intermediate Similarity	NPD4624	Approved
0.7075	Intermediate Similarity	NPD6233	Phase 2
0.7071	Intermediate Similarity	NPD4626	Approved
0.7071	Intermediate Similarity	NPD2667	Approved
0.7071	Intermediate Similarity	NPD6516	Phase 2
0.7071	Intermediate Similarity	NPD5846	Approved
0.7071	Intermediate Similarity	NPD2668	Approved
0.7067	Intermediate Similarity	NPD2799	Discontinued
0.7067	Intermediate Similarity	NPD4108	Discontinued
0.7059	Intermediate Similarity	NPD4628	Phase 3
0.7055	Intermediate Similarity	NPD7095	Approved
0.7054	Intermediate Similarity	NPD1242	Phase 1
0.7042	Intermediate Similarity	NPD2981	Phase 2
0.7042	Intermediate Similarity	NPD2231	Phase 2
0.7042	Intermediate Similarity	NPD2235	Phase 2
0.7042	Intermediate Similarity	NPD1608	Approved
0.7042	Intermediate Similarity	NPD2232	Approved
0.7042	Intermediate Similarity	NPD2230	Approved
0.7042	Intermediate Similarity	NPD2233	Approved
0.7041	Intermediate Similarity	NPD7251	Discontinued
0.7032	Intermediate Similarity	NPD6799	Approved
0.7027	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD3620	Phase 2
0.7021	Intermediate Similarity	NPD3496	Discontinued
0.702	Intermediate Similarity	NPD4477	Approved
0.702	Intermediate Similarity	NPD4476	Approved
0.7019	Intermediate Similarity	NPD3817	Phase 2
0.7019	Intermediate Similarity	NPD5402	Approved

Structure

NPC115335 OpenBabel07101718202D 29 33 0 0 1 0 0 0 0 0999 V2000 -9.9968 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1308 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2647 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3987 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 0.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1308 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 0.6226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5327 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 1.6226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3987 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 1.9316 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 19 13 1 6 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 18 1 6 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45268827
ChEMBL	CHEMBL561967
ZINC

Physicochemical Properties

Molecular Weight:	390.18
ALogP:	1.6718
MLogP:	3.77
XLogP:	4.665
# Rotatable Bonds:	7
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	29

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