NPASS Natural Product

Natural Product: NPC472206

Natural Product ID:	NPC472206
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H27BrO5
Standard InCHIKey:	DQVQZUBFENXUBC-ATLLOTDBSA-N
Standard InCHI:	InChI=1S/C32H27BrO5/c1-17-18(2)36-29-22-14-15-32(3,4)38-30(22)26-23(19-8-6-5-7-9-19)16-24(34)37-31(26)27(29)25(17)28(35)20-10-12-21(33)13-11-20/h5-18,25H,1-4H3/t17-,18+,25-/m0/s1
Canonical SMILES:	C[C@H]1Oc2c([C@H]([C@H]1C)C(=O)c1ccc(cc1)Br)c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1
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
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota		Malaysia		PMID[7506311]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	46000	nM	25817773

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 NPC472206 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	353
0.1-0.2	1320
0.2-0.3	2442
0.3-0.4	6673
0.4-0.5	7180
0.5-0.6	3580
0.6-0.7	6195
0.7-0.8	3099
0.8-0.85	45
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8544	High Similarity	NPC218300
0.8544	High Similarity	NPC282335
0.8239	Intermediate Similarity	NPC59522
0.8235	Intermediate Similarity	NPC469952
0.8235	Intermediate Similarity	NPC469955
0.8228	Intermediate Similarity	NPC201820
0.8228	Intermediate Similarity	NPC52576
0.8187	Intermediate Similarity	NPC179970
0.816	Intermediate Similarity	NPC151973
0.8155	Intermediate Similarity	NPC175513
0.8125	Intermediate Similarity	NPC295696
0.8117	Intermediate Similarity	NPC55147
0.8117	Intermediate Similarity	NPC54503
0.811	Intermediate Similarity	NPC316960
0.811	Intermediate Similarity	NPC209142
0.811	Intermediate Similarity	NPC317715
0.811	Intermediate Similarity	NPC309512
0.811	Intermediate Similarity	NPC312549
0.811	Intermediate Similarity	NPC204561
0.811	Intermediate Similarity	NPC78835
0.811	Intermediate Similarity	NPC148945
0.8101	Intermediate Similarity	NPC473209
0.8098	Intermediate Similarity	NPC164205
0.8098	Intermediate Similarity	NPC164299
0.8098	Intermediate Similarity	NPC104236
0.8098	Intermediate Similarity	NPC19238
0.8095	Intermediate Similarity	NPC121647
0.8095	Intermediate Similarity	NPC114147
0.8084	Intermediate Similarity	NPC324358
0.8084	Intermediate Similarity	NPC322459
0.8084	Intermediate Similarity	NPC318527
0.8084	Intermediate Similarity	NPC323627
0.8065	Intermediate Similarity	NPC184677
0.8052	Intermediate Similarity	NPC469956
0.805	Intermediate Similarity	NPC472409
0.8047	Intermediate Similarity	NPC97812
0.8047	Intermediate Similarity	NPC114652
0.8038	Intermediate Similarity	NPC71903
0.8037	Intermediate Similarity	NPC146388
0.8037	Intermediate Similarity	NPC208303
0.8037	Intermediate Similarity	NPC161864
0.8025	Intermediate Similarity	NPC472516
0.8012	Intermediate Similarity	NPC43716
0.8012	Intermediate Similarity	NPC475719
0.8012	Intermediate Similarity	NPC101255
0.8	Intermediate Similarity	NPC477528
0.8	Intermediate Similarity	NPC178484
0.7988	Intermediate Similarity	NPC469932
0.7988	Intermediate Similarity	NPC103116
0.7987	Intermediate Similarity	NPC170812
0.7987	Intermediate Similarity	NPC11566
0.7987	Intermediate Similarity	NPC136095
0.7987	Intermediate Similarity	NPC472515
0.7975	Intermediate Similarity	NPC249942
0.7975	Intermediate Similarity	NPC278600
0.7975	Intermediate Similarity	NPC35501
0.7975	Intermediate Similarity	NPC140120
0.7975	Intermediate Similarity	NPC307883
0.7975	Intermediate Similarity	NPC137262
0.7975	Intermediate Similarity	NPC297886
0.7975	Intermediate Similarity	NPC144512
0.7975	Intermediate Similarity	NPC38153
0.7975	Intermediate Similarity	NPC180477
0.7975	Intermediate Similarity	NPC37428
0.7975	Intermediate Similarity	NPC47040
0.7964	Intermediate Similarity	NPC477530
0.7963	Intermediate Similarity	NPC294365
0.7963	Intermediate Similarity	NPC171656
0.7962	Intermediate Similarity	NPC471630
0.7962	Intermediate Similarity	NPC149320
0.7962	Intermediate Similarity	NPC283019
0.7962	Intermediate Similarity	NPC104796
0.7962	Intermediate Similarity	NPC55615
0.7962	Intermediate Similarity	NPC160727
0.7962	Intermediate Similarity	NPC128529
0.7962	Intermediate Similarity	NPC476455
0.7962	Intermediate Similarity	NPC177281
0.795	Intermediate Similarity	NPC251372
0.7939	Intermediate Similarity	NPC29777
0.7939	Intermediate Similarity	NPC474735
0.7939	Intermediate Similarity	NPC471115
0.7929	Intermediate Similarity	NPC15815
0.7929	Intermediate Similarity	NPC105584
0.7927	Intermediate Similarity	NPC266572
0.7927	Intermediate Similarity	NPC161191
0.7927	Intermediate Similarity	NPC469933
0.7925	Intermediate Similarity	NPC36414
0.7925	Intermediate Similarity	NPC17848
0.7917	Intermediate Similarity	NPC32867
0.7917	Intermediate Similarity	NPC470625
0.7914	Intermediate Similarity	NPC470322
0.7914	Intermediate Similarity	NPC57470
0.7908	Intermediate Similarity	NPC60704
0.7908	Intermediate Similarity	NPC139595
0.7908	Intermediate Similarity	NPC293642
0.7904	Intermediate Similarity	NPC121568
0.7901	Intermediate Similarity	NPC71739
0.7898	Intermediate Similarity	NPC472424
0.7898	Intermediate Similarity	NPC471625
0.7898	Intermediate Similarity	NPC281241
0.7898	Intermediate Similarity	NPC66705
0.7898	Intermediate Similarity	NPC471909
0.7898	Intermediate Similarity	NPC86892
0.7892	Intermediate Similarity	NPC189773
0.7892	Intermediate Similarity	NPC290671
0.7888	Intermediate Similarity	NPC229916
0.7882	Intermediate Similarity	NPC98023
0.7882	Intermediate Similarity	NPC195136
0.7882	Intermediate Similarity	NPC226462
0.7879	Intermediate Similarity	NPC146014
0.7879	Intermediate Similarity	NPC473016
0.7875	Intermediate Similarity	NPC155552
0.7875	Intermediate Similarity	NPC310370
0.7875	Intermediate Similarity	NPC183642
0.787	Intermediate Similarity	NPC257166
0.787	Intermediate Similarity	NPC1796
0.7866	Intermediate Similarity	NPC296998
0.7866	Intermediate Similarity	NPC23728
0.7866	Intermediate Similarity	NPC474108
0.7866	Intermediate Similarity	NPC24673
0.7866	Intermediate Similarity	NPC471285
0.7866	Intermediate Similarity	NPC473077
0.7866	Intermediate Similarity	NPC201731
0.7866	Intermediate Similarity	NPC79469
0.7866	Intermediate Similarity	NPC104406
0.7866	Intermediate Similarity	NPC237635
0.7866	Intermediate Similarity	NPC110303
0.7866	Intermediate Similarity	NPC97716
0.7866	Intermediate Similarity	NPC177995
0.7862	Intermediate Similarity	NPC103001
0.7862	Intermediate Similarity	NPC259685
0.7862	Intermediate Similarity	NPC253616
0.7862	Intermediate Similarity	NPC157855
0.7857	Intermediate Similarity	NPC79375
0.7857	Intermediate Similarity	NPC222185
0.7857	Intermediate Similarity	NPC37253
0.7853	Intermediate Similarity	NPC1886
0.7853	Intermediate Similarity	NPC196137
0.7853	Intermediate Similarity	NPC469953
0.7844	Intermediate Similarity	NPC174086
0.784	Intermediate Similarity	NPC147145
0.7836	Intermediate Similarity	NPC165549
0.7836	Intermediate Similarity	NPC92589
0.7834	Intermediate Similarity	NPC100986
0.7834	Intermediate Similarity	NPC260265
0.7834	Intermediate Similarity	NPC319859
0.7834	Intermediate Similarity	NPC195343
0.7834	Intermediate Similarity	NPC127888
0.7834	Intermediate Similarity	NPC84894
0.7834	Intermediate Similarity	NPC74655
0.7834	Intermediate Similarity	NPC198381
0.7834	Intermediate Similarity	NPC287182
0.7834	Intermediate Similarity	NPC164269
0.7834	Intermediate Similarity	NPC47163
0.7834	Intermediate Similarity	NPC166672
0.7834	Intermediate Similarity	NPC267412
0.7834	Intermediate Similarity	NPC18804
0.7831	Intermediate Similarity	NPC474660
0.7824	Intermediate Similarity	NPC295090
0.7824	Intermediate Similarity	NPC471541
0.7824	Intermediate Similarity	NPC51247
0.7821	Intermediate Similarity	NPC175159
0.7821	Intermediate Similarity	NPC19157
0.7818	Intermediate Similarity	NPC189087
0.7818	Intermediate Similarity	NPC132592
0.7818	Intermediate Similarity	NPC321623
0.7818	Intermediate Similarity	NPC160821
0.7818	Intermediate Similarity	NPC39195
0.7818	Intermediate Similarity	NPC6511
0.7811	Intermediate Similarity	NPC469936
0.7811	Intermediate Similarity	NPC475797
0.7811	Intermediate Similarity	NPC109967
0.7811	Intermediate Similarity	NPC474609
0.7811	Intermediate Similarity	NPC474738
0.7811	Intermediate Similarity	NPC321372
0.7811	Intermediate Similarity	NPC129053
0.7811	Intermediate Similarity	NPC78554
0.7811	Intermediate Similarity	NPC69531
0.7805	Intermediate Similarity	NPC475052
0.7805	Intermediate Similarity	NPC228779
0.7805	Intermediate Similarity	NPC470647
0.7805	Intermediate Similarity	NPC312973
0.7805	Intermediate Similarity	NPC67805
0.7805	Intermediate Similarity	NPC473078
0.7805	Intermediate Similarity	NPC474161
0.7805	Intermediate Similarity	NPC476088
0.7805	Intermediate Similarity	NPC470133
0.7805	Intermediate Similarity	NPC83357
0.7805	Intermediate Similarity	NPC470134
0.7805	Intermediate Similarity	NPC176229
0.7805	Intermediate Similarity	NPC267375
0.7805	Intermediate Similarity	NPC246948
0.7805	Intermediate Similarity	NPC111786
0.7805	Intermediate Similarity	NPC25844
0.7805	Intermediate Similarity	NPC477955
0.7805	Intermediate Similarity	NPC88964
0.7805	Intermediate Similarity	NPC109183
0.7805	Intermediate Similarity	NPC20488
0.7805	Intermediate Similarity	NPC301276
0.7805	Intermediate Similarity	NPC470132

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472206 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	984
0.2-0.3	1530
0.3-0.4	2738
0.4-0.5	2060
0.5-0.6	1092
0.6-0.7	321
0.7-0.8	84
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7964	Intermediate Similarity	NPD4288	Approved
0.7962	Intermediate Similarity	NPD3748	Approved
0.7892	Intermediate Similarity	NPD7411	Suspended
0.7857	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD7768	Phase 2
0.7803	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD2796	Approved
0.7798	Intermediate Similarity	NPD7819	Suspended
0.7744	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD3750	Approved
0.7692	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD5124	Phase 1
0.7658	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7637	Intermediate Similarity	NPD4287	Approved
0.7572	Intermediate Similarity	NPD5494	Approved
0.7571	Intermediate Similarity	NPD5844	Phase 1
0.7558	Intermediate Similarity	NPD7075	Discontinued
0.7558	Intermediate Similarity	NPD3749	Approved
0.7545	Intermediate Similarity	NPD920	Approved
0.7529	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD5403	Approved
0.7439	Intermediate Similarity	NPD1243	Approved
0.7425	Intermediate Similarity	NPD5401	Approved
0.7425	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD4380	Phase 2
0.741	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD2799	Discontinued
0.7378	Intermediate Similarity	NPD1549	Phase 2
0.7365	Intermediate Similarity	NPD6799	Approved
0.7358	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD5402	Approved
0.733	Intermediate Similarity	NPD6959	Discontinued
0.7317	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD6599	Discontinued
0.7293	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4307	Phase 2
0.7261	Intermediate Similarity	NPD3267	Approved
0.7261	Intermediate Similarity	NPD3266	Approved
0.7257	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2313	Discontinued
0.7233	Intermediate Similarity	NPD4908	Phase 1
0.7233	Intermediate Similarity	NPD6832	Phase 2
0.7212	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1510	Phase 2
0.7186	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7003	Approved
0.7184	Intermediate Similarity	NPD8455	Phase 2
0.7168	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2797	Approved
0.7151	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3817	Phase 2
0.7143	Intermediate Similarity	NPD3268	Approved
0.7135	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD919	Approved
0.7118	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6166	Phase 2
0.7111	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD2346	Discontinued
0.7091	Intermediate Similarity	NPD4308	Phase 3
0.7083	Intermediate Similarity	NPD4628	Phase 3
0.7081	Intermediate Similarity	NPD8312	Approved
0.7081	Intermediate Similarity	NPD8313	Approved
0.7076	Intermediate Similarity	NPD6273	Approved
0.7072	Intermediate Similarity	NPD7473	Discontinued
0.7065	Intermediate Similarity	NPD6559	Discontinued
0.7052	Intermediate Similarity	NPD3226	Approved
0.7052	Intermediate Similarity	NPD7458	Discontinued
0.7048	Intermediate Similarity	NPD1551	Phase 2
0.7037	Intermediate Similarity	NPD1296	Phase 2
0.7035	Intermediate Similarity	NPD5586	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD1934	Approved
0.7017	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6232	Discontinued
0.7	Intermediate Similarity	NPD7229	Phase 3
0.6982	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD5890	Approved
0.6971	Remote Similarity	NPD5889	Approved
0.6964	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1240	Approved
0.6946	Remote Similarity	NPD2935	Discontinued
0.694	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD3764	Approved
0.6933	Remote Similarity	NPD6798	Discontinued
0.6919	Remote Similarity	NPD2532	Approved
0.6919	Remote Similarity	NPD2533	Approved
0.6919	Remote Similarity	NPD5953	Discontinued
0.6919	Remote Similarity	NPD2534	Approved
0.6914	Remote Similarity	NPD6585	Discontinued
0.6911	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD7054	Approved
0.6894	Remote Similarity	NPD2798	Approved
0.6893	Remote Similarity	NPD2801	Approved
0.6893	Remote Similarity	NPD1465	Phase 2
0.6875	Remote Similarity	NPD3225	Approved
0.6872	Remote Similarity	NPD8285	Discontinued
0.6867	Remote Similarity	NPD1607	Approved
0.6865	Remote Similarity	NPD7074	Phase 3
0.6865	Remote Similarity	NPD7472	Approved
0.6856	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD2296	Approved
0.6848	Remote Similarity	NPD3818	Discontinued
0.6845	Remote Similarity	NPD7808	Phase 3
0.6845	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6797	Phase 2
0.6826	Remote Similarity	NPD7097	Phase 1
0.6824	Remote Similarity	NPD2800	Approved
0.6816	Remote Similarity	NPD3882	Suspended
0.6811	Remote Similarity	NPD7286	Phase 2
0.6807	Remote Similarity	NPD6355	Discontinued
0.6807	Remote Similarity	NPD1933	Approved
0.6806	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD1610	Phase 2
0.6792	Remote Similarity	NPD422	Phase 1
0.6791	Remote Similarity	NPD7251	Discontinued
0.6788	Remote Similarity	NPD8032	Phase 2
0.6786	Remote Similarity	NPD7033	Discontinued
0.6776	Remote Similarity	NPD3926	Phase 2
0.6772	Remote Similarity	NPD17	Approved
0.6763	Remote Similarity	NPD1511	Approved
0.6758	Remote Similarity	NPD1247	Approved
0.6758	Remote Similarity	NPD7199	Phase 2
0.6755	Remote Similarity	NPD7549	Discontinued
0.6755	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6100	Approved
0.6746	Remote Similarity	NPD6099	Approved
0.6744	Remote Similarity	NPD3887	Approved
0.6743	Remote Similarity	NPD7427	Discontinued
0.6742	Remote Similarity	NPD37	Approved
0.6737	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD1203	Approved
0.6725	Remote Similarity	NPD1652	Phase 2
0.6722	Remote Similarity	NPD4966	Approved
0.6722	Remote Similarity	NPD4967	Phase 2
0.6722	Remote Similarity	NPD4965	Approved
0.6707	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD4618	Approved
0.6707	Remote Similarity	NPD4622	Approved
0.6706	Remote Similarity	NPD6002	Phase 3
0.6706	Remote Similarity	NPD6005	Phase 3
0.6706	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD6004	Phase 3
0.6688	Remote Similarity	NPD5535	Approved
0.6687	Remote Similarity	NPD6233	Phase 2
0.6687	Remote Similarity	NPD1019	Discontinued
0.6686	Remote Similarity	NPD1512	Approved
0.6686	Remote Similarity	NPD7466	Approved
0.6686	Remote Similarity	NPD5049	Phase 3
0.6685	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD6971	Discontinued
0.6667	Remote Similarity	NPD4363	Phase 3
0.6667	Remote Similarity	NPD7177	Discontinued
0.6667	Remote Similarity	NPD1876	Approved
0.6667	Remote Similarity	NPD7228	Approved
0.6667	Remote Similarity	NPD8127	Discontinued
0.6667	Remote Similarity	NPD3751	Discontinued
0.6667	Remote Similarity	NPD4360	Phase 2
0.6648	Remote Similarity	NPD6234	Discontinued
0.6647	Remote Similarity	NPD5404	Approved
0.6647	Remote Similarity	NPD5405	Approved
0.6647	Remote Similarity	NPD2979	Phase 3
0.6647	Remote Similarity	NPD5406	Approved
0.6647	Remote Similarity	NPD5408	Approved
0.6647	Remote Similarity	NPD4476	Approved
0.6647	Remote Similarity	NPD2438	Suspended
0.6647	Remote Similarity	NPD4477	Approved
0.6646	Remote Similarity	NPD9717	Approved
0.6646	Remote Similarity	NPD1608	Approved
0.6646	Remote Similarity	NPD3972	Approved
0.6645	Remote Similarity	NPD1241	Discontinued
0.663	Remote Similarity	NPD6808	Phase 2
0.663	Remote Similarity	NPD3787	Discontinued
0.6627	Remote Similarity	NPD5688	Approved
0.6627	Remote Similarity	NPD5689	Approved
0.6615	Remote Similarity	NPD8434	Phase 2
0.6615	Remote Similarity	NPD8150	Discontinued
0.6608	Remote Similarity	NPD2344	Approved
0.6595	Remote Similarity	NPD5242	Approved
0.6585	Remote Similarity	NPD7783	Phase 2
0.6585	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD1281	Approved
0.6575	Remote Similarity	NPD5353	Approved
0.6571	Remote Similarity	NPD7213	Phase 3
0.6571	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD7212	Phase 2
0.657	Remote Similarity	NPD2424	Discontinued
0.6569	Remote Similarity	NPD8151	Discontinued
0.6568	Remote Similarity	NPD6651	Approved
0.6566	Remote Similarity	NPD4625	Phase 3

Structure

NPC472206 OpenBabel07101718332D 38 43 0 0 1 0 0 0 0 0999 V2000 5.1962 2.0000 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 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 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 -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 -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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 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 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 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 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 2.5981 0.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 1 1 1 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 2 1 1 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 24 34 2 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 35 2 0 0 0 0 29 36 1 0 0 0 0 30 38 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	455256
ChEMBL	CHEMBL334861
ZINC

Physicochemical Properties

Molecular Weight:	570.10
ALogP:	1.4427
MLogP:	4.32
XLogP:	8.534
# Rotatable Bonds:	8
Polar Surface Area:	61.83
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	38

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