NPASS Natural Product

Natural Product: NPC9905

Natural Product ID:	NPC9905
Common Name:	Brevifoliol
IUPAC Name:	[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
Synonyms:	Brevifoliol
Molecular Formula:	C31H40O9
Standard InCHIKey:	VWGCDYGRSUJYGJ-GPOPEEISSA-N
Standard InCHI:	InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(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
NPO24820	Taxus cuspidata	Species	Taxaceae	Eukaryota		Japan		PMID[14987066]
NPO27064	Taxus brevifolia	Species	Taxaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	5
Others	4

Activity Type	# Activity
Cell Line	9

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.08	ug/ml	14987066
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.0031	ug/ml	17950495
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	0.86	ug/ml	17950495
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	=	0.0025	ug/ml	17950495
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	0.055	ug/ml	17950495
NPT91	Cell Line	KB	Homo sapiens	IC90	=	0.6	ug/ml	17950495
NPT83	Cell Line	MCF7	Homo sapiens	IC90	=	6.16	ug/ml	17950495
NPT492	Cell Line	Caco-2	Homo sapiens	IC90	=	1.32	ug/ml	17950495
NPT65	Cell Line	HepG2	Homo sapiens	IC90	=	1.13	ug/ml	17950495

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 NPC9905 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	199
0.1-0.2	780
0.2-0.3	1582
0.3-0.4	2807
0.4-0.5	5547
0.5-0.6	8077
0.6-0.7	10010
0.7-0.8	1529
0.8-0.85	193
0.85-0.9	146
0.9-0.95	10
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9924	High Similarity	NPC87934
0.9924	High Similarity	NPC162613
0.9774	High Similarity	NPC192658
0.963	High Similarity	NPC34943
0.9559	High Similarity	NPC125882
0.9559	High Similarity	NPC92867
0.9559	High Similarity	NPC311825
0.9556	High Similarity	NPC95449
0.9552	High Similarity	NPC266374
0.9489	High Similarity	NPC240115
0.9489	High Similarity	NPC20255
0.9281	High Similarity	NPC473760
0.9209	High Similarity	NPC48599
0.9209	High Similarity	NPC209592
0.9071	High Similarity	NPC473602
0.9071	High Similarity	NPC312393
0.9051	High Similarity	NPC472547
0.9051	High Similarity	NPC90614
0.9014	High Similarity	NPC31829
0.8986	High Similarity	NPC41481
0.8986	High Similarity	NPC97947
0.8986	High Similarity	NPC291599
0.8986	High Similarity	NPC118080
0.8986	High Similarity	NPC27377
0.8986	High Similarity	NPC472576
0.8986	High Similarity	NPC87448
0.8939	High Similarity	NPC58061
0.8913	High Similarity	NPC275592
0.8913	High Similarity	NPC100913
0.8913	High Similarity	NPC171207
0.8913	High Similarity	NPC97667
0.8905	High Similarity	NPC39549
0.8873	High Similarity	NPC132652
0.8865	High Similarity	NPC472556
0.8857	High Similarity	NPC163087
0.8857	High Similarity	NPC477894
0.8855	High Similarity	NPC284022
0.8849	High Similarity	NPC16912
0.8841	High Similarity	NPC473301
0.8832	High Similarity	NPC472551
0.8832	High Similarity	NPC472372
0.8832	High Similarity	NPC472374
0.8832	High Similarity	NPC472545
0.8824	High Similarity	NPC28836
0.8824	High Similarity	NPC311492
0.8815	High Similarity	NPC233692
0.8815	High Similarity	NPC239358
0.8803	High Similarity	NPC478263
0.8794	High Similarity	NPC475759
0.8794	High Similarity	NPC38696
0.8794	High Similarity	NPC470152
0.8794	High Similarity	NPC241951
0.8786	High Similarity	NPC34012
0.8767	High Similarity	NPC132599
0.8767	High Similarity	NPC473632
0.8767	High Similarity	NPC469730
0.8759	High Similarity	NPC477893
0.8759	High Similarity	NPC291638
0.8759	High Similarity	NPC472577
0.8759	High Similarity	NPC17877
0.8759	High Similarity	NPC233581
0.8759	High Similarity	NPC195647
0.8759	High Similarity	NPC66761
0.8759	High Similarity	NPC22571
0.8759	High Similarity	NPC469648
0.8759	High Similarity	NPC469647
0.8759	High Similarity	NPC138641
0.8759	High Similarity	NPC283875
0.8759	High Similarity	NPC145649
0.875	High Similarity	NPC472248
0.875	High Similarity	NPC476173
0.8741	High Similarity	NPC327031
0.8732	High Similarity	NPC473088
0.8732	High Similarity	NPC472575
0.8732	High Similarity	NPC158663
0.8732	High Similarity	NPC478264
0.8732	High Similarity	NPC469349
0.8732	High Similarity	NPC472568
0.8732	High Similarity	NPC471104
0.8732	High Similarity	NPC171525
0.8732	High Similarity	NPC470159
0.8732	High Similarity	NPC70403
0.8732	High Similarity	NPC29704
0.8732	High Similarity	NPC472571
0.8732	High Similarity	NPC174982
0.8732	High Similarity	NPC177940
0.8732	High Similarity	NPC472572
0.8732	High Similarity	NPC200471
0.8732	High Similarity	NPC476973
0.8732	High Similarity	NPC184817
0.8732	High Similarity	NPC96903
0.8732	High Similarity	NPC470157
0.8723	High Similarity	NPC131966
0.8723	High Similarity	NPC191387
0.8723	High Similarity	NPC91703
0.8714	High Similarity	NPC242355
0.8696	High Similarity	NPC202729
0.8686	High Similarity	NPC474608
0.8676	High Similarity	NPC233860
0.8667	High Similarity	NPC147561
0.8662	High Similarity	NPC472570
0.8662	High Similarity	NPC70716
0.8662	High Similarity	NPC472573
0.8662	High Similarity	NPC188865
0.8662	High Similarity	NPC25768
0.8662	High Similarity	NPC95265
0.8662	High Similarity	NPC163719
0.8662	High Similarity	NPC475122
0.8662	High Similarity	NPC11685
0.8662	High Similarity	NPC125106
0.8662	High Similarity	NPC57628
0.8662	High Similarity	NPC95810
0.8662	High Similarity	NPC472569
0.8662	High Similarity	NPC476974
0.8652	High Similarity	NPC472546
0.8647	High Similarity	NPC275576
0.8639	High Similarity	NPC473611
0.8633	High Similarity	NPC27721
0.8623	High Similarity	NPC477896
0.8623	High Similarity	NPC200154
0.8601	High Similarity	NPC25043
0.8601	High Similarity	NPC134131
0.8582	High Similarity	NPC169913
0.8582	High Similarity	NPC224491
0.8581	High Similarity	NPC11410
0.8571	High Similarity	NPC471135
0.8562	High Similarity	NPC472398
0.8562	High Similarity	NPC470153
0.8552	High Similarity	NPC76103
0.8552	High Similarity	NPC476975
0.8552	High Similarity	NPC301556
0.8552	High Similarity	NPC92293
0.8552	High Similarity	NPC471101
0.8552	High Similarity	NPC266265
0.8552	High Similarity	NPC270590
0.8551	High Similarity	NPC134937
0.8551	High Similarity	NPC48929
0.8551	High Similarity	NPC298547
0.8551	High Similarity	NPC324898
0.8542	High Similarity	NPC474935
0.854	High Similarity	NPC238370
0.8521	High Similarity	NPC140021
0.8521	High Similarity	NPC182869
0.8514	High Similarity	NPC251139
0.8511	High Similarity	NPC48017
0.8511	High Similarity	NPC477904
0.8511	High Similarity	NPC183270
0.8511	High Similarity	NPC200592
0.8511	High Similarity	NPC473109
0.8511	High Similarity	NPC147880
0.8511	High Similarity	NPC476094
0.8511	High Similarity	NPC473085
0.8511	High Similarity	NPC4341
0.8511	High Similarity	NPC184747
0.8511	High Similarity	NPC473060
0.8511	High Similarity	NPC473081
0.8511	High Similarity	NPC473112
0.8511	High Similarity	NPC43241
0.8511	High Similarity	NPC473613
0.8511	High Similarity	NPC473758
0.8511	High Similarity	NPC211137
0.85	High Similarity	NPC183122
0.85	High Similarity	NPC205305
0.85	High Similarity	NPC327511
0.85	High Similarity	NPC283375
0.8493	Intermediate Similarity	NPC473214
0.8493	Intermediate Similarity	NPC470245
0.8493	Intermediate Similarity	NPC125033
0.8489	Intermediate Similarity	NPC149401
0.8489	Intermediate Similarity	NPC279637
0.8483	Intermediate Similarity	NPC217918
0.8483	Intermediate Similarity	NPC281717
0.8472	Intermediate Similarity	NPC127857
0.8467	Intermediate Similarity	NPC72915
0.8467	Intermediate Similarity	NPC319404
0.8456	Intermediate Similarity	NPC475638
0.8456	Intermediate Similarity	NPC475548
0.8456	Intermediate Similarity	NPC290683
0.844	Intermediate Similarity	NPC53361
0.844	Intermediate Similarity	NPC210591
0.844	Intermediate Similarity	NPC121268
0.844	Intermediate Similarity	NPC475652
0.844	Intermediate Similarity	NPC214550
0.8435	Intermediate Similarity	NPC471103
0.8435	Intermediate Similarity	NPC96308
0.8435	Intermediate Similarity	NPC197037
0.8425	Intermediate Similarity	NPC60509
0.8425	Intermediate Similarity	NPC473215
0.8425	Intermediate Similarity	NPC81698
0.8425	Intermediate Similarity	NPC250046
0.8417	Intermediate Similarity	NPC153617
0.84	Intermediate Similarity	NPC322048
0.84	Intermediate Similarity	NPC318447
0.8394	Intermediate Similarity	NPC475508
0.8392	Intermediate Similarity	NPC183540
0.8389	Intermediate Similarity	NPC21410
0.8389	Intermediate Similarity	NPC473670
0.8378	Intermediate Similarity	NPC472548
0.8378	Intermediate Similarity	NPC477905
0.8369	Intermediate Similarity	NPC475373

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC9905 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	695
0.2-0.3	1397
0.3-0.4	2489
0.4-0.5	2293
0.5-0.6	1498
0.6-0.7	540
0.7-0.8	48
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8095	Intermediate Similarity	NPD7236	Approved
0.7947	Intermediate Similarity	NPD7239	Suspended
0.7914	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7799	Discontinued
0.7612	Intermediate Similarity	NPD2629	Approved
0.76	Intermediate Similarity	NPD4628	Phase 3
0.7518	Intermediate Similarity	NPD7741	Discontinued
0.7484	Intermediate Similarity	NPD7058	Phase 2
0.7484	Intermediate Similarity	NPD7057	Phase 3
0.7455	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3764	Approved
0.7321	Intermediate Similarity	NPD8368	Discontinued
0.731	Intermediate Similarity	NPD8434	Phase 2
0.7294	Intermediate Similarity	NPD8407	Phase 2
0.7293	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD2182	Approved
0.726	Intermediate Similarity	NPD7008	Discontinued
0.7244	Intermediate Similarity	NPD6273	Approved
0.7195	Intermediate Similarity	NPD8127	Discontinued
0.7176	Intermediate Similarity	NPD6647	Phase 2
0.7174	Intermediate Similarity	NPD4198	Discontinued
0.7143	Intermediate Similarity	NPD6685	Approved
0.7126	Intermediate Similarity	NPD8360	Approved
0.7126	Intermediate Similarity	NPD8361	Approved
0.7101	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD5951	Approved
0.7097	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6190	Approved
0.7059	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6004	Phase 3
0.7059	Intermediate Similarity	NPD6005	Phase 3
0.7059	Intermediate Similarity	NPD6002	Phase 3
0.7059	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6663	Approved
0.7047	Intermediate Similarity	NPD7961	Discontinued
0.7037	Intermediate Similarity	NPD5760	Phase 2
0.7037	Intermediate Similarity	NPD5761	Phase 2
0.7037	Intermediate Similarity	NPD7819	Suspended
0.7032	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD8435	Approved
0.7021	Intermediate Similarity	NPD9545	Approved
0.7018	Intermediate Similarity	NPD7685	Pre-registration
0.7012	Intermediate Similarity	NPD7075	Discontinued
0.7011	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD5736	Approved
0.6993	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD164	Approved
0.6975	Remote Similarity	NPD37	Approved
0.6962	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6599	Discontinued
0.6957	Remote Similarity	NPD4380	Phase 2
0.6954	Remote Similarity	NPD6355	Discontinued
0.6954	Remote Similarity	NPD230	Phase 1
0.6951	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD4966	Approved
0.6951	Remote Similarity	NPD4965	Approved
0.6951	Remote Similarity	NPD4967	Phase 2
0.6947	Remote Similarity	NPD1238	Approved
0.6944	Remote Similarity	NPD6287	Discontinued
0.6941	Remote Similarity	NPD5844	Phase 1
0.6939	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6085	Phase 2
0.6933	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5125	Phase 3
0.6923	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3750	Approved
0.6923	Remote Similarity	NPD8166	Discontinued
0.6923	Remote Similarity	NPD5126	Approved
0.6919	Remote Similarity	NPD6765	Approved
0.6919	Remote Similarity	NPD6764	Approved
0.6917	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD5765	Approved
0.6908	Remote Similarity	NPD6653	Approved
0.6903	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD7458	Discontinued
0.689	Remote Similarity	NPD5402	Approved
0.6889	Remote Similarity	NPD8485	Approved
0.6884	Remote Similarity	NPD6912	Phase 3
0.6883	Remote Similarity	NPD2935	Discontinued
0.6875	Remote Similarity	NPD5403	Approved
0.6871	Remote Similarity	NPD6801	Discontinued
0.6866	Remote Similarity	NPD1237	Approved
0.6861	Remote Similarity	NPD2067	Discontinued
0.6859	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD2533	Approved
0.6855	Remote Similarity	NPD2532	Approved
0.6855	Remote Similarity	NPD2534	Approved
0.6839	Remote Similarity	NPD5762	Approved
0.6839	Remote Similarity	NPD5763	Approved
0.6839	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD7266	Discontinued
0.6835	Remote Similarity	NPD6858	Approved
0.6835	Remote Similarity	NPD7094	Approved
0.6828	Remote Similarity	NPD4807	Approved
0.6828	Remote Similarity	NPD4806	Approved
0.6824	Remote Similarity	NPD7473	Discontinued
0.6818	Remote Similarity	NPD2799	Discontinued
0.6818	Remote Similarity	NPD7305	Phase 1
0.6818	Remote Similarity	NPD8150	Discontinued
0.6815	Remote Similarity	NPD7003	Approved
0.6815	Remote Similarity	NPD5048	Discontinued
0.6815	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5306	Approved
0.6806	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5305	Approved
0.6792	Remote Similarity	NPD6799	Approved
0.6791	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD1929	Approved
0.6791	Remote Similarity	NPD1930	Approved
0.679	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD7137	Phase 2
0.6766	Remote Similarity	NPD6234	Discontinued
0.6761	Remote Similarity	NPD6784	Approved
0.6761	Remote Similarity	NPD6785	Approved
0.676	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5401	Approved
0.675	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7768	Phase 2
0.6746	Remote Similarity	NPD6232	Discontinued
0.6743	Remote Similarity	NPD8312	Approved
0.6743	Remote Similarity	NPD8313	Approved
0.6741	Remote Similarity	NPD5909	Discontinued
0.6733	Remote Similarity	NPD6832	Phase 2
0.6731	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6559	Discontinued
0.6713	Remote Similarity	NPD7610	Discontinued
0.671	Remote Similarity	NPD7033	Discontinued
0.671	Remote Similarity	NPD3748	Approved
0.6709	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD4110	Phase 3
0.6708	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7411	Suspended
0.6692	Remote Similarity	NPD2066	Phase 3
0.6688	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD3817	Phase 2
0.6687	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD3226	Approved
0.6687	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7199	Phase 2
0.6686	Remote Similarity	NPD3818	Discontinued
0.6686	Remote Similarity	NPD7228	Approved
0.6667	Remote Similarity	NPD1608	Approved
0.6667	Remote Similarity	NPD6099	Approved
0.6667	Remote Similarity	NPD1934	Approved
0.6667	Remote Similarity	NPD4140	Approved
0.6667	Remote Similarity	NPD7497	Discontinued
0.6667	Remote Similarity	NPD2438	Suspended
0.6667	Remote Similarity	NPD1551	Phase 2
0.6667	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6100	Approved
0.6667	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD4106	Approved
0.6644	Remote Similarity	NPD4135	Approved
0.6644	Remote Similarity	NPD4136	Approved
0.6644	Remote Similarity	NPD2797	Approved
0.6643	Remote Similarity	NPD9493	Approved
0.6627	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD8455	Phase 2
0.6624	Remote Similarity	NPD2346	Discontinued
0.6617	Remote Similarity	NPD9495	Approved
0.6609	Remote Similarity	NPD7074	Phase 3
0.6604	Remote Similarity	NPD2575	Approved
0.6603	Remote Similarity	NPD4308	Phase 3
0.6603	Remote Similarity	NPD1510	Phase 2
0.6601	Remote Similarity	NPD7715	Approved
0.6601	Remote Similarity	NPD7714	Approved
0.66	Remote Similarity	NPD5647	Approved
0.6582	Remote Similarity	NPD1549	Phase 2
0.6579	Remote Similarity	NPD7095	Approved
0.6577	Remote Similarity	NPD1876	Approved
0.657	Remote Similarity	NPD6166	Phase 2
0.657	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.657	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD5408	Approved
0.6561	Remote Similarity	NPD2796	Approved
0.6561	Remote Similarity	NPD5406	Approved
0.6561	Remote Similarity	NPD5404	Approved
0.6561	Remote Similarity	NPD5405	Approved
0.6558	Remote Similarity	NPD1240	Approved
0.6556	Remote Similarity	NPD5204	Approved
0.6554	Remote Similarity	NPD6637	Approved
0.6552	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD7054	Approved
0.6548	Remote Similarity	NPD3882	Suspended
0.6543	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7097	Phase 1
0.6536	Remote Similarity	NPD6798	Discontinued
0.6536	Remote Similarity	NPD2313	Discontinued
0.6536	Remote Similarity	NPD3268	Approved

Structure

CID9905 OpenBabel06191715332D 40 43 0 0 1 0 0 0 0 0999 V2000 -1.6431 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 -2.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.8895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8898 0.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4240 2.6124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5958 -0.7471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7740 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.2566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9131 -0.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1852 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0736 1.8595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4934 -3.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -1.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 32 2 0 0 0 0 18 38 1 0 0 0 0 19 33 2 0 0 0 0 19 39 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 1 0 0 0 22 34 1 6 0 0 0 23 35 1 6 0 0 0 24 30 1 1 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 1 0 0 0 27 30 1 6 0 0 0 27 39 1 0 0 0 0 28 36 2 0 0 0 0 28 40 1 0 0 0 0 29 37 1 0 0 0 0 30 7 1 1 0 0 0 31 29 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	178222
ChEMBL	CHEMBL470498
ZINC

Physicochemical Properties

Molecular Weight:	556.27
ALogP:	-0.1947
MLogP:	3.88
XLogP:	3.199
# Rotatable Bonds:	17
Polar Surface Area:	139.59
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	40

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