NPASS Natural Product

Natural Product: NPC122894

Natural Product ID:	NPC122894
Common Name:	Dichamanetin
IUPAC Name:	(2S)-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:	Dichamanetin
Molecular Formula:	C29H24O6
Standard InCHIKey:	WBZSDBHJYZORRP-VWLOTQADSA-N
Standard InCHI:	InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1
Canonical SMILES:	Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)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
NPO2846	Piper sarmentosum	Species	Piperaceae	Eukaryota		Kego Nature Reserve, Hatinh Province, Vietnam	2008-DEC	PMID[21973101]
NPO22825	Pleurocybella porrigens	Species	Tricholomataceae	Eukaryota				UNPD*
NPO17204	Helminthosporium avenae	Species	Massarinaceae	Eukaryota				UNPD*
NPO19112	Evolvulus nummularius	Species	Convolvulaceae	Eukaryota				UNPD*
NPO22391	Tripterygium forrestii	Species	Celastraceae	Eukaryota				UNPD*
NPO20818	Lactarius subumbonatus	Species	Russulaceae	Eukaryota				UNPD*
NPO2846	Piper sarmentosum	Species	Piperaceae	Eukaryota	Twigs			PMID[21973101]
NPO2846	Piper sarmentosum	Species	Piperaceae	Eukaryota	Leaves			PMID[21973101]
NPO2846	Piper sarmentosum	Species	Piperaceae	Eukaryota	inflorescence			PMID[21973101]
NPO2846	Piper sarmentosum	Species	Piperaceae	Eukaryota	Stems			PMID[21973101]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota				UNPD*
NPO17482	Menispermum dahuricum	Species	Menispermaceae	Eukaryota				UNPD*
NPO20366	Fontinalis antipyretica	Species	Fontinalaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
ED50	3
IC50	1
MIC	2

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	0.02	nM	21973101
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	3.6	nM	21973101
NPT2	Others	Unspecified		ED50	>	0.02	nM	21973101
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	5.01	ug/ml	25791674
NPT4381	Individual Protein	Cell division protein ftsZ	Escherichia coli K-12	IC50	=	12500	nM	25791674
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.8	ug/ml	25791674

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 NPC122894 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	310
0.1-0.2	1204
0.2-0.3	2353
0.3-0.4	6455
0.4-0.5	6921
0.5-0.6	2662
0.6-0.7	4537
0.7-0.8	3546
0.8-0.85	1659
0.85-0.9	831
0.9-0.95	357
0.95-1	54

Similarity Score	Similarity Level	Natural Product ID
0.993	High Similarity	NPC3642
0.9787	High Similarity	NPC470136
0.9787	High Similarity	NPC470135
0.9787	High Similarity	NPC39045
0.9724	High Similarity	NPC208011
0.9724	High Similarity	NPC174086
0.9724	High Similarity	NPC78324
0.9724	High Similarity	NPC115601
0.9724	High Similarity	NPC39154
0.9718	High Similarity	NPC470132
0.9718	High Similarity	NPC470131
0.9718	High Similarity	NPC470134
0.9718	High Similarity	NPC109183
0.9718	High Similarity	NPC470133
0.9718	High Similarity	NPC473078
0.9658	High Similarity	NPC121568
0.9653	High Similarity	NPC132345
0.9592	High Similarity	NPC182555
0.9592	High Similarity	NPC134171
0.9592	High Similarity	NPC300668
0.9592	High Similarity	NPC66441
0.958	High Similarity	NPC228779
0.9527	High Similarity	NPC32867
0.9527	High Similarity	NPC69531
0.9507	High Similarity	NPC324134
0.9507	High Similarity	NPC10937
0.9507	High Similarity	NPC40833
0.9507	High Similarity	NPC66515
0.9507	High Similarity	NPC1089
0.9507	High Similarity	NPC125855
0.9507	High Similarity	NPC182852
0.9507	High Similarity	NPC161506
0.9507	High Similarity	NPC296917
0.9507	High Similarity	NPC37496
0.9507	High Similarity	NPC166934
0.9507	High Similarity	NPC194432
0.9507	High Similarity	NPC306829
0.9507	High Similarity	NPC32739
0.9507	High Similarity	NPC76338
0.9507	High Similarity	NPC227579
0.9507	High Similarity	NPC223500
0.9507	High Similarity	NPC228504
0.9507	High Similarity	NPC107572
0.9507	High Similarity	NPC78
0.9507	High Similarity	NPC166482
0.9507	High Similarity	NPC265040
0.9507	High Similarity	NPC177354
0.9507	High Similarity	NPC328164
0.9507	High Similarity	NPC64915
0.9507	High Similarity	NPC324436
0.9507	High Similarity	NPC167624
0.9507	High Similarity	NPC220998
0.9507	High Similarity	NPC76372
0.9507	High Similarity	NPC148757
0.9463	High Similarity	NPC257166
0.9463	High Similarity	NPC1796
0.9463	High Similarity	NPC475184
0.9448	High Similarity	NPC161191
0.9444	High Similarity	NPC20488
0.9444	High Similarity	NPC67805
0.9444	High Similarity	NPC142405
0.9444	High Similarity	NPC267375
0.9444	High Similarity	NPC176229
0.9444	High Similarity	NPC214774
0.9444	High Similarity	NPC470647
0.9444	High Similarity	NPC88964
0.9444	High Similarity	NPC111786
0.9444	High Similarity	NPC312973
0.9444	High Similarity	NPC83357
0.9444	High Similarity	NPC301276
0.9444	High Similarity	NPC54577
0.9444	High Similarity	NPC195621
0.9444	High Similarity	NPC475052
0.9444	High Similarity	NPC246948
0.9441	High Similarity	NPC310130
0.9441	High Similarity	NPC214166
0.9441	High Similarity	NPC143896
0.9441	High Similarity	NPC257097
0.9441	High Similarity	NPC149026
0.9441	High Similarity	NPC91560
0.9441	High Similarity	NPC77794
0.9441	High Similarity	NPC223812
0.9441	High Similarity	NPC478086
0.9441	High Similarity	NPC75049
0.9441	High Similarity	NPC39329
0.9441	High Similarity	NPC185276
0.9441	High Similarity	NPC221432
0.9441	High Similarity	NPC107177
0.9441	High Similarity	NPC175504
0.9441	High Similarity	NPC169591
0.9441	High Similarity	NPC68104
0.9441	High Similarity	NPC316816
0.9441	High Similarity	NPC85162
0.9441	High Similarity	NPC81697
0.9441	High Similarity	NPC150408
0.9441	High Similarity	NPC164980
0.9441	High Similarity	NPC125894
0.9441	High Similarity	NPC278249
0.9437	High Similarity	NPC324386
0.9437	High Similarity	NPC96408
0.9437	High Similarity	NPC279650
0.9437	High Similarity	NPC248372
0.9437	High Similarity	NPC166689
0.9437	High Similarity	NPC14871
0.9437	High Similarity	NPC213322
0.9437	High Similarity	NPC312391
0.9437	High Similarity	NPC110038
0.9437	High Similarity	NPC17170
0.9437	High Similarity	NPC258630
0.9437	High Similarity	NPC26238
0.9437	High Similarity	NPC156190
0.9437	High Similarity	NPC4743
0.94	High Similarity	NPC123544
0.94	High Similarity	NPC51247
0.94	High Similarity	NPC105584
0.94	High Similarity	NPC51760
0.94	High Similarity	NPC15815
0.94	High Similarity	NPC295090
0.9388	High Similarity	NPC78835
0.9388	High Similarity	NPC204561
0.9388	High Similarity	NPC317715
0.9388	High Similarity	NPC148945
0.9388	High Similarity	NPC309512
0.9388	High Similarity	NPC316960
0.9388	High Similarity	NPC178484
0.9384	High Similarity	NPC288840
0.9384	High Similarity	NPC291746
0.9379	High Similarity	NPC296998
0.9379	High Similarity	NPC473077
0.9379	High Similarity	NPC23728
0.9379	High Similarity	NPC110303
0.9379	High Similarity	NPC283234
0.9375	High Similarity	NPC197252
0.9375	High Similarity	NPC209040
0.9375	High Similarity	NPC473013
0.9375	High Similarity	NPC131568
0.9375	High Similarity	NPC131579
0.9375	High Similarity	NPC235217
0.9375	High Similarity	NPC236766
0.9375	High Similarity	NPC473014
0.9375	High Similarity	NPC319752
0.9375	High Similarity	NPC473015
0.9366	High Similarity	NPC6407
0.9366	High Similarity	NPC110228
0.9366	High Similarity	NPC188243
0.9338	High Similarity	NPC98023
0.9338	High Similarity	NPC226462
0.9338	High Similarity	NPC195136
0.9338	High Similarity	NPC42965
0.9333	High Similarity	NPC323627
0.9333	High Similarity	NPC324358
0.9333	High Similarity	NPC322459
0.9333	High Similarity	NPC318527
0.9329	High Similarity	NPC37253
0.9329	High Similarity	NPC79375
0.9329	High Similarity	NPC201227
0.9329	High Similarity	NPC258474
0.9315	High Similarity	NPC189087
0.9315	High Similarity	NPC132592
0.9315	High Similarity	NPC160821
0.9315	High Similarity	NPC321623
0.931	High Similarity	NPC474161
0.931	High Similarity	NPC472629
0.931	High Similarity	NPC127059
0.931	High Similarity	NPC285630
0.931	High Similarity	NPC476088
0.9301	High Similarity	NPC3188
0.9296	High Similarity	NPC274784
0.9296	High Similarity	NPC310135
0.9296	High Similarity	NPC20709
0.9296	High Similarity	NPC140890
0.9296	High Similarity	NPC225153
0.9296	High Similarity	NPC150648
0.9296	High Similarity	NPC329203
0.9296	High Similarity	NPC265871
0.9296	High Similarity	NPC222342
0.9291	High Similarity	NPC243083
0.9291	High Similarity	NPC13768
0.9291	High Similarity	NPC32441
0.9291	High Similarity	NPC12296
0.9291	High Similarity	NPC295261
0.9291	High Similarity	NPC296490
0.9291	High Similarity	NPC79943
0.9291	High Similarity	NPC107586
0.9291	High Similarity	NPC287246
0.9276	High Similarity	NPC301256
0.9276	High Similarity	NPC312273
0.9272	High Similarity	NPC195167
0.9267	High Similarity	NPC61112
0.9267	High Similarity	NPC309648
0.9267	High Similarity	NPC198489
0.9262	High Similarity	NPC244250
0.9262	High Similarity	NPC72425
0.9262	High Similarity	NPC71061
0.9262	High Similarity	NPC290830
0.9262	High Similarity	NPC303485
0.9262	High Similarity	NPC20907
0.9262	High Similarity	NPC194593
0.9257	High Similarity	NPC67322
0.9257	High Similarity	NPC325429

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC122894 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	913
0.2-0.3	1410
0.3-0.4	2493
0.4-0.5	2107
0.5-0.6	1268
0.6-0.7	449
0.7-0.8	161
0.8-0.85	27
0.85-0.9	17
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9291	High Similarity	NPD1550	Clinical (unspecified phase)
0.9291	High Similarity	NPD1552	Clinical (unspecified phase)
0.9225	High Similarity	NPD1549	Phase 2
0.92	High Similarity	NPD8443	Clinical (unspecified phase)
0.9128	High Similarity	NPD7411	Suspended
0.911	High Similarity	NPD7410	Clinical (unspecified phase)
0.9026	High Similarity	NPD6959	Discontinued
0.898	High Similarity	NPD4378	Clinical (unspecified phase)
0.8974	High Similarity	NPD7852	Clinical (unspecified phase)
0.8933	High Similarity	NPD4380	Phase 2
0.8882	High Similarity	NPD2393	Clinical (unspecified phase)
0.8766	High Similarity	NPD7768	Phase 2
0.875	High Similarity	NPD1510	Phase 2
0.871	High Similarity	NPD7075	Discontinued
0.869	High Similarity	NPD2796	Approved
0.8636	High Similarity	NPD7096	Clinical (unspecified phase)
0.8616	High Similarity	NPD6166	Phase 2
0.8616	High Similarity	NPD6168	Clinical (unspecified phase)
0.8616	High Similarity	NPD6167	Clinical (unspecified phase)
0.8601	High Similarity	NPD1240	Approved
0.859	High Similarity	NPD4381	Clinical (unspecified phase)
0.8571	High Similarity	NPD1934	Approved
0.8516	High Similarity	NPD7819	Suspended
0.8514	High Similarity	NPD7421	Clinical (unspecified phase)
0.8483	Intermediate Similarity	NPD1607	Approved
0.8471	Intermediate Similarity	NPD3749	Approved
0.8457	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD6801	Discontinued
0.8291	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD6799	Approved
0.8289	Intermediate Similarity	NPD1511	Approved
0.8212	Intermediate Similarity	NPD3750	Approved
0.8207	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7074	Phase 3
0.8182	Intermediate Similarity	NPD1512	Approved
0.8165	Intermediate Similarity	NPD2801	Approved
0.8137	Intermediate Similarity	NPD5494	Approved
0.8133	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD5403	Approved
0.8121	Intermediate Similarity	NPD7054	Approved
0.8089	Intermediate Similarity	NPD6599	Discontinued
0.8082	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD7472	Approved
0.8069	Intermediate Similarity	NPD4908	Phase 1
0.8067	Intermediate Similarity	NPD1551	Phase 2
0.8063	Intermediate Similarity	NPD3882	Suspended
0.8052	Intermediate Similarity	NPD7390	Discontinued
0.8026	Intermediate Similarity	NPD2800	Approved
0.8024	Intermediate Similarity	NPD6797	Phase 2
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD5401	Approved
0.7987	Intermediate Similarity	NPD6651	Approved
0.7976	Intermediate Similarity	NPD7251	Discontinued
0.7976	Intermediate Similarity	NPD6559	Discontinued
0.7958	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD3818	Discontinued
0.7929	Intermediate Similarity	NPD7808	Phase 3
0.7927	Intermediate Similarity	NPD6232	Discontinued
0.7892	Intermediate Similarity	NPD7473	Discontinued
0.7888	Intermediate Similarity	NPD3817	Phase 2
0.7881	Intermediate Similarity	NPD3748	Approved
0.7871	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD2935	Discontinued
0.7824	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD5953	Discontinued
0.7798	Intermediate Similarity	NPD7286	Phase 2
0.7792	Intermediate Similarity	NPD1243	Approved
0.7785	Intermediate Similarity	NPD920	Approved
0.7778	Intermediate Similarity	NPD8312	Approved
0.7778	Intermediate Similarity	NPD8313	Approved
0.7778	Intermediate Similarity	NPD2344	Approved
0.7778	Intermediate Similarity	NPD5402	Approved
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7763	Intermediate Similarity	NPD2799	Discontinued
0.774	Intermediate Similarity	NPD1203	Approved
0.7718	Intermediate Similarity	NPD2313	Discontinued
0.7716	Intermediate Similarity	NPD8455	Phase 2
0.7708	Intermediate Similarity	NPD1610	Phase 2
0.7697	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD4360	Phase 2
0.7684	Intermediate Similarity	NPD4363	Phase 3
0.7682	Intermediate Similarity	NPD5124	Phase 1
0.7682	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD1548	Phase 1
0.7647	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD7033	Discontinued
0.7628	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD4628	Phase 3
0.7597	Intermediate Similarity	NPD6100	Approved
0.7597	Intermediate Similarity	NPD5408	Approved
0.7597	Intermediate Similarity	NPD5405	Approved
0.7597	Intermediate Similarity	NPD6099	Approved
0.7597	Intermediate Similarity	NPD5404	Approved
0.7597	Intermediate Similarity	NPD5406	Approved
0.7593	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD6832	Phase 2
0.758	Intermediate Similarity	NPD2309	Approved
0.7578	Intermediate Similarity	NPD3226	Approved
0.7578	Intermediate Similarity	NPD7458	Discontinued
0.7571	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD7003	Approved
0.75	Intermediate Similarity	NPD943	Approved
0.75	Intermediate Similarity	NPD3787	Discontinued
0.7484	Intermediate Similarity	NPD7212	Phase 2
0.7484	Intermediate Similarity	NPD7213	Phase 3
0.7483	Intermediate Similarity	NPD6798	Discontinued
0.7483	Intermediate Similarity	NPD3268	Approved
0.7458	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD4287	Approved
0.7436	Intermediate Similarity	NPD2346	Discontinued
0.7432	Intermediate Similarity	NPD3225	Approved
0.7427	Intermediate Similarity	NPD3751	Discontinued
0.7425	Intermediate Similarity	NPD919	Approved
0.7415	Intermediate Similarity	NPD9717	Approved
0.7405	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1465	Phase 2
0.7386	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1613	Approved
0.7383	Intermediate Similarity	NPD2797	Approved
0.7353	Intermediate Similarity	NPD3926	Phase 2
0.7348	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD4361	Phase 2
0.7347	Intermediate Similarity	NPD422	Phase 1
0.7346	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD2654	Approved
0.7341	Intermediate Similarity	NPD1729	Discontinued
0.7337	Intermediate Similarity	NPD1247	Approved
0.7333	Intermediate Similarity	NPD2798	Approved
0.7329	Intermediate Similarity	NPD7447	Phase 1
0.7326	Intermediate Similarity	NPD7177	Discontinued
0.7303	Intermediate Similarity	NPD4625	Phase 3
0.7294	Intermediate Similarity	NPD5710	Approved
0.7294	Intermediate Similarity	NPD5711	Approved
0.7294	Intermediate Similarity	NPD7229	Phase 3
0.7283	Intermediate Similarity	NPD6779	Approved
0.7283	Intermediate Similarity	NPD6780	Approved
0.7283	Intermediate Similarity	NPD6776	Approved
0.7283	Intermediate Similarity	NPD6778	Approved
0.7283	Intermediate Similarity	NPD6777	Approved
0.7283	Intermediate Similarity	NPD6781	Approved
0.7283	Intermediate Similarity	NPD6782	Approved
0.7273	Intermediate Similarity	NPD5890	Approved
0.7273	Intermediate Similarity	NPD5889	Approved
0.7255	Intermediate Similarity	NPD3764	Approved
0.7249	Intermediate Similarity	NPD8151	Discontinued
0.7246	Intermediate Similarity	NPD4288	Approved
0.7237	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD7584	Approved
0.723	Intermediate Similarity	NPD1201	Approved
0.7229	Intermediate Similarity	NPD7577	Discontinued
0.7226	Intermediate Similarity	NPD1933	Approved
0.7219	Intermediate Similarity	NPD7870	Phase 2
0.7219	Intermediate Similarity	NPD7871	Phase 2
0.7208	Intermediate Similarity	NPD6233	Phase 2
0.7197	Intermediate Similarity	NPD4308	Phase 3
0.7192	Intermediate Similarity	NPD9545	Approved
0.7189	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD3972	Approved
0.7178	Intermediate Similarity	NPD6273	Approved
0.7171	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2861	Phase 2
0.7166	Intermediate Similarity	NPD7698	Approved
0.7166	Intermediate Similarity	NPD7697	Approved
0.7166	Intermediate Similarity	NPD7696	Phase 3
0.7166	Intermediate Similarity	NPD7435	Discontinued
0.716	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD6104	Discontinued
0.7152	Intermediate Similarity	NPD3266	Approved
0.7152	Intermediate Similarity	NPD3267	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7135	Intermediate Similarity	NPD7199	Phase 2
0.7134	Intermediate Similarity	NPD7097	Phase 1
0.7126	Intermediate Similarity	NPD6844	Discontinued
0.7126	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6585	Discontinued
0.7107	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7440	Discontinued
0.7083	Intermediate Similarity	NPD7783	Phase 2
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7083	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1608	Approved
0.7063	Intermediate Similarity	NPD2424	Discontinued
0.7056	Intermediate Similarity	NPD8150	Discontinued
0.7055	Intermediate Similarity	NPD9493	Approved
0.7052	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD2296	Approved
0.7039	Intermediate Similarity	NPD1164	Approved
0.7037	Intermediate Similarity	NPD3295	Clinical (unspecified phase)

Structure

CID122894 OpenBabel06191715482D 35 39 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -3.4641 -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 0.8660 -1.5000 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 -4.3301 -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 -2.5981 -1.5000 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 -5.1962 -2.0000 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 0.0000 -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 1 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 -2.5981 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 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 -1.7321 -3.0000 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 17 1 6 0 0 0 25 35 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	181193
ChEMBL	CHEMBL1835968
ZINC

Physicochemical Properties

Molecular Weight:	468.16
ALogP:	-1.3623
MLogP:	3.99
XLogP:	5.633
# Rotatable Bonds:	9
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	35

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