NPASS Natural Product

Natural Product: NPC314176

Natural Product ID:	NPC314176
Common Name:	Sansanmycin F
IUPAC Name:	2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Synonyms:	Sansanmycin F
Molecular Formula:	C43H53N9O11S
Standard InCHIKey:	QPTYHBWZLVOTNW-JPBMKOMKSA-N
Standard InCHI:	InChI=1S/C43H53N9O11S/c1-22(51(4)38(58)31-17-23-16-25(53)10-11-28(23)43(2,3)50-31)35(37(57)45-21-26-19-33(54)39(63-26)52-14-12-34(55)48-42(52)62)49-36(56)30(13-15-64-5)46-41(61)47-32(40(59)60)18-24-20-44-29-9-7-6-8-27(24)29/h6-12,14,16,20-22,30-33,35,39,44,50,53-54H,13,15,17-19H2,1-5H3,(H,45,57)(H,49,56)(H,59,60)(H2,46,47,61)(H,48,55,62)/b26-21+/t22?,30?,31?,32?,33-,35?,39-/m1/s1
Canonical SMILES:	CSCCC(C(=NC(C(N(C(=O)C1Cc2cc(O)ccc2C(N1)(C)C)C)C)C(=N/C=C/1C[C@H]([C@@H](O1)n1ccc(nc1=O)O)O)O)O)N=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)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
NPO32063	Streptomyces sp080513sc-24	Species	Streptomycetaceae	Bacteria				StreptomeDB*
NPO31603	Streptomyces ss	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	16	ug/ml	22280816

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 NPC314176 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	346
0.1-0.2	1859
0.2-0.3	9162
0.3-0.4	8772
0.4-0.5	7300
0.5-0.6	2007
0.6-0.7	1278
0.7-0.8	145
0.8-0.85	10
0.85-0.9	1
0.9-0.95	3
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9958	High Similarity	NPC478011
0.9793	High Similarity	NPC478012
0.9665	High Similarity	NPC314056
0.9625	High Similarity	NPC315467
0.9545	High Similarity	NPC478013
0.9504	High Similarity	NPC478009
0.9344	High Similarity	NPC478010
0.9295	High Similarity	NPC478006
0.9208	High Similarity	NPC314882
0.8577	High Similarity	NPC89987
0.8216	Intermediate Similarity	NPC24370
0.8216	Intermediate Similarity	NPC319232
0.8163	Intermediate Similarity	NPC323752
0.8159	Intermediate Similarity	NPC478007
0.8099	Intermediate Similarity	NPC125597
0.8091	Intermediate Similarity	NPC478008
0.805	Intermediate Similarity	NPC473317
0.8039	Intermediate Similarity	NPC153400
0.8031	Intermediate Similarity	NPC477635
0.8031	Intermediate Similarity	NPC477630
0.7992	Intermediate Similarity	NPC28945
0.7967	Intermediate Similarity	NPC326363
0.7944	Intermediate Similarity	NPC220852
0.792	Intermediate Similarity	NPC285343
0.7868	Intermediate Similarity	NPC477633
0.784	Intermediate Similarity	NPC325976
0.7778	Intermediate Similarity	NPC281049
0.7764	Intermediate Similarity	NPC64216
0.7699	Intermediate Similarity	NPC478005
0.768	Intermediate Similarity	NPC322135
0.7677	Intermediate Similarity	NPC82472
0.7659	Intermediate Similarity	NPC63279
0.7656	Intermediate Similarity	NPC171393
0.7656	Intermediate Similarity	NPC295452
0.7654	Intermediate Similarity	NPC478157
0.764	Intermediate Similarity	NPC100547
0.7638	Intermediate Similarity	NPC477634
0.7628	Intermediate Similarity	NPC297642
0.7613	Intermediate Similarity	NPC54744
0.761	Intermediate Similarity	NPC223409
0.761	Intermediate Similarity	NPC95240
0.76	Intermediate Similarity	NPC124920
0.76	Intermediate Similarity	NPC304307
0.76	Intermediate Similarity	NPC118559
0.76	Intermediate Similarity	NPC261251
0.76	Intermediate Similarity	NPC34580
0.7593	Intermediate Similarity	NPC478158
0.7589	Intermediate Similarity	NPC323198
0.7579	Intermediate Similarity	NPC14288
0.756	Intermediate Similarity	NPC214142
0.7549	Intermediate Similarity	NPC54803
0.7549	Intermediate Similarity	NPC165743
0.7549	Intermediate Similarity	NPC321592
0.751	Intermediate Similarity	NPC475859
0.751	Intermediate Similarity	NPC475969
0.75	Intermediate Similarity	NPC184225
0.7473	Intermediate Similarity	NPC321939
0.7471	Intermediate Similarity	NPC470784
0.747	Intermediate Similarity	NPC470730
0.747	Intermediate Similarity	NPC477175
0.7461	Intermediate Similarity	NPC477549
0.746	Intermediate Similarity	NPC313804
0.746	Intermediate Similarity	NPC315804
0.7459	Intermediate Similarity	NPC320968
0.7451	Intermediate Similarity	NPC284888
0.7441	Intermediate Similarity	NPC474877
0.7432	Intermediate Similarity	NPC184680
0.7429	Intermediate Similarity	NPC75634
0.7422	Intermediate Similarity	NPC33064
0.7422	Intermediate Similarity	NPC245055
0.7403	Intermediate Similarity	NPC470785
0.7402	Intermediate Similarity	NPC477176
0.7402	Intermediate Similarity	NPC470729
0.7391	Intermediate Similarity	NPC186351
0.7391	Intermediate Similarity	NPC244536
0.7377	Intermediate Similarity	NPC162860
0.7373	Intermediate Similarity	NPC477177
0.7366	Intermediate Similarity	NPC88008
0.7355	Intermediate Similarity	NPC473376
0.7344	Intermediate Similarity	NPC476874
0.7326	Intermediate Similarity	NPC272549
0.7323	Intermediate Similarity	NPC323244
0.7321	Intermediate Similarity	NPC315893
0.7321	Intermediate Similarity	NPC316110
0.7321	Intermediate Similarity	NPC313587
0.7314	Intermediate Similarity	NPC476098
0.7295	Intermediate Similarity	NPC54420
0.7287	Intermediate Similarity	NPC75726
0.7287	Intermediate Similarity	NPC31385
0.7287	Intermediate Similarity	NPC110602
0.728	Intermediate Similarity	NPC303658
0.7276	Intermediate Similarity	NPC328924
0.7269	Intermediate Similarity	NPC478029
0.7261	Intermediate Similarity	NPC45459
0.7261	Intermediate Similarity	NPC315491
0.7259	Intermediate Similarity	NPC478028
0.7256	Intermediate Similarity	NPC181081
0.7231	Intermediate Similarity	NPC15801
0.7227	Intermediate Similarity	NPC56109
0.7227	Intermediate Similarity	NPC191382
0.7224	Intermediate Similarity	NPC323927
0.7222	Intermediate Similarity	NPC74619
0.7216	Intermediate Similarity	NPC125181
0.7216	Intermediate Similarity	NPC242872
0.7216	Intermediate Similarity	NPC263117
0.7206	Intermediate Similarity	NPC5145
0.7203	Intermediate Similarity	NPC41679
0.72	Intermediate Similarity	NPC117980
0.72	Intermediate Similarity	NPC74969
0.7191	Intermediate Similarity	NPC14812
0.7165	Intermediate Similarity	NPC478141
0.7165	Intermediate Similarity	NPC155444
0.716	Intermediate Similarity	NPC194740
0.716	Intermediate Similarity	NPC475506
0.7143	Intermediate Similarity	NPC477516
0.7137	Intermediate Similarity	NPC474183
0.7131	Intermediate Similarity	NPC155143
0.7128	Intermediate Similarity	NPC260909
0.7127	Intermediate Similarity	NPC473800
0.7126	Intermediate Similarity	NPC60621
0.7121	Intermediate Similarity	NPC39092
0.7117	Intermediate Similarity	NPC472789
0.7109	Intermediate Similarity	NPC19170
0.7103	Intermediate Similarity	NPC79386
0.7103	Intermediate Similarity	NPC305984
0.71	Intermediate Similarity	NPC189079
0.7098	Intermediate Similarity	NPC220851
0.7093	Intermediate Similarity	NPC33949
0.7085	Intermediate Similarity	NPC316403
0.7083	Intermediate Similarity	NPC81175
0.7078	Intermediate Similarity	NPC100321
0.7075	Intermediate Similarity	NPC264285
0.707	Intermediate Similarity	NPC475271
0.7063	Intermediate Similarity	NPC469928
0.7061	Intermediate Similarity	NPC295228
0.7061	Intermediate Similarity	NPC193761
0.7059	Intermediate Similarity	NPC475746
0.7057	Intermediate Similarity	NPC473312
0.7054	Intermediate Similarity	NPC294693
0.7054	Intermediate Similarity	NPC157931
0.7052	Intermediate Similarity	NPC471080
0.7052	Intermediate Similarity	NPC469592
0.7049	Intermediate Similarity	NPC213308
0.7048	Intermediate Similarity	NPC303374
0.7046	Intermediate Similarity	NPC237901
0.7046	Intermediate Similarity	NPC195788
0.7041	Intermediate Similarity	NPC315499
0.7041	Intermediate Similarity	NPC178858
0.7037	Intermediate Similarity	NPC473640
0.7037	Intermediate Similarity	NPC306376
0.7036	Intermediate Similarity	NPC472285
0.7033	Intermediate Similarity	NPC150447
0.7031	Intermediate Similarity	NPC16352
0.7031	Intermediate Similarity	NPC31097
0.7028	Intermediate Similarity	NPC223791
0.7028	Intermediate Similarity	NPC476116
0.7028	Intermediate Similarity	NPC107077
0.7027	Intermediate Similarity	NPC297862
0.7027	Intermediate Similarity	NPC471762
0.7016	Intermediate Similarity	NPC270918
0.7008	Intermediate Similarity	NPC469594
0.7008	Intermediate Similarity	NPC477714
0.7004	Intermediate Similarity	NPC470500
0.7004	Intermediate Similarity	NPC475070
0.7	Intermediate Similarity	NPC133609
0.6996	Remote Similarity	NPC471192
0.6996	Remote Similarity	NPC156704
0.6996	Remote Similarity	NPC470731
0.6996	Remote Similarity	NPC330009
0.6992	Remote Similarity	NPC474896
0.6988	Remote Similarity	NPC6215
0.6988	Remote Similarity	NPC470126
0.6984	Remote Similarity	NPC74562
0.6984	Remote Similarity	NPC316181
0.6984	Remote Similarity	NPC151781
0.6984	Remote Similarity	NPC266931
0.6984	Remote Similarity	NPC229348
0.6981	Remote Similarity	NPC475816
0.698	Remote Similarity	NPC470497
0.6971	Remote Similarity	NPC99666
0.6971	Remote Similarity	NPC284685
0.6969	Remote Similarity	NPC476041
0.6969	Remote Similarity	NPC477715
0.6969	Remote Similarity	NPC304926
0.6967	Remote Similarity	NPC171317
0.6965	Remote Similarity	NPC253987
0.6965	Remote Similarity	NPC280272
0.6953	Remote Similarity	NPC272174
0.6952	Remote Similarity	NPC471891
0.6952	Remote Similarity	NPC116701
0.6947	Remote Similarity	NPC207686
0.6944	Remote Similarity	NPC471193
0.6944	Remote Similarity	NPC471194
0.6944	Remote Similarity	NPC153980
0.6944	Remote Similarity	NPC6865
0.6939	Remote Similarity	NPC293917
0.6935	Remote Similarity	NPC69843
0.6929	Remote Similarity	NPC470732
0.6929	Remote Similarity	NPC476114
0.6926	Remote Similarity	NPC9482

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314176 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	576
0.2-0.3	927
0.3-0.4	1666
0.4-0.5	2625
0.5-0.6	2162
0.6-0.7	930
0.7-0.8	80
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
0.7851	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7631	Intermediate Similarity	NPD7603	Discontinued
0.7601	Intermediate Similarity	NPD7655	Discontinued
0.751	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.751	Intermediate Similarity	NPD7970	Approved
0.7459	Intermediate Similarity	NPD7470	Discontinued
0.7422	Intermediate Similarity	NPD7807	Clinical (unspecified phase)
0.7406	Intermediate Similarity	NPD8255	Phase 2
0.7391	Intermediate Similarity	NPD4086	Phase 1
0.7391	Intermediate Similarity	NPD8430	Approved
0.7379	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD8356	Approved
0.7366	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD8272	Phase 2
0.7347	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD4885	Approved
0.7326	Intermediate Similarity	NPD8421	Discontinued
0.7315	Intermediate Similarity	NPD7558	Phase 2
0.7303	Intermediate Similarity	NPD8442	Discontinued
0.7303	Intermediate Similarity	NPD8247	Approved
0.7303	Intermediate Similarity	NPD8246	Approved
0.7279	Intermediate Similarity	NPD8284	Discontinued
0.7261	Intermediate Similarity	NPD484	Approved
0.7248	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD8524	Approved
0.724	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7780	Approved
0.7227	Intermediate Similarity	NPD7781	Approved
0.721	Intermediate Similarity	NPD7689	Approved
0.72	Intermediate Similarity	NPD5612	Discontinued
0.7181	Intermediate Similarity	NPD7952	Approved
0.7181	Intermediate Similarity	NPD7950	Approved
0.7181	Intermediate Similarity	NPD7791	Approved
0.7181	Intermediate Similarity	NPD7790	Approved
0.7181	Intermediate Similarity	NPD7789	Approved
0.7181	Intermediate Similarity	NPD7951	Approved
0.7181	Intermediate Similarity	NPD7953	Approved
0.718	Intermediate Similarity	NPD4558	Phase 2
0.7177	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD8310	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD7948	Phase 1
0.7132	Intermediate Similarity	NPD7589	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD8459	Approved
0.7128	Intermediate Similarity	NPD8460	Approved
0.7121	Intermediate Similarity	NPD7731	Approved
0.7121	Intermediate Similarity	NPD8292	Phase 2
0.7121	Intermediate Similarity	NPD7730	Approved
0.7117	Intermediate Similarity	NPD7181	Phase 3
0.7102	Intermediate Similarity	NPD8072	Approved
0.7093	Intermediate Similarity	NPD8489	Phase 1
0.709	Intermediate Similarity	NPD8101	Phase 3
0.7085	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7082	Intermediate Similarity	NPD7711	Discontinued
0.708	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD8093	Discontinued
0.7077	Intermediate Similarity	NPD8119	Discontinued
0.7076	Intermediate Similarity	NPD8363	Approved
0.7076	Intermediate Similarity	NPD8364	Approved
0.7073	Intermediate Similarity	NPD8349	Phase 1
0.7066	Intermediate Similarity	NPD7824	Approved
0.7061	Intermediate Similarity	NPD8073	Approved
0.7052	Intermediate Similarity	NPD8094	Discontinued
0.7046	Intermediate Similarity	NPD8465	Approved
0.7046	Intermediate Similarity	NPD8467	Approved
0.7046	Intermediate Similarity	NPD8466	Approved
0.7045	Intermediate Similarity	NPD8016	Phase 3
0.7045	Intermediate Similarity	NPD7403	Phase 1
0.7045	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7271	Approved
0.7028	Intermediate Similarity	NPD8525	Approved
0.7028	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD4897	Phase 2
0.7012	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7967	Discontinued
0.7004	Intermediate Similarity	NPD8169	Discontinued
0.6992	Remote Similarity	NPD5507	Approved
0.6992	Remote Similarity	NPD5506	Approved
0.6981	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD8100	Phase 3
0.6971	Remote Similarity	NPD7955	Approved
0.6971	Remote Similarity	NPD7956	Approved
0.6962	Remote Similarity	NPD5559	Phase 2
0.6952	Remote Similarity	NPD6276	Discontinued
0.695	Remote Similarity	NPD7426	Phase 1
0.695	Remote Similarity	NPD8289	Discontinued
0.6949	Remote Similarity	NPD8463	Approved
0.6947	Remote Similarity	NPD7797	Approved
0.6947	Remote Similarity	NPD8425	Approved
0.6947	Remote Similarity	NPD7796	Approved
0.6947	Remote Similarity	NPD8426	Approved
0.6945	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7069	Discontinued
0.694	Remote Similarity	NPD5018	Phase 3
0.6939	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6938	Remote Similarity	NPD6753	Phase 1
0.6938	Remote Similarity	NPD6752	Phase 1
0.6932	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD6456	Discontinued
0.6926	Remote Similarity	NPD8429	Approved
0.6926	Remote Similarity	NPD8428	Approved
0.6926	Remote Similarity	NPD8427	Approved
0.6923	Remote Similarity	NPD6165	Phase 2
0.6923	Remote Similarity	NPD6164	Phase 2
0.6914	Remote Similarity	NPD7944	Discontinued
0.69	Remote Similarity	NPD5482	Discontinued
0.6889	Remote Similarity	NPD8250	Phase 2
0.6886	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8075	Discontinued
0.6884	Remote Similarity	NPD7708	Approved
0.6883	Remote Similarity	NPD4511	Phase 1
0.688	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.6877	Remote Similarity	NPD6230	Discontinued
0.6873	Remote Similarity	NPD8091	Phase 3
0.6873	Remote Similarity	NPD6173	Approved
0.687	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7112	Discontinued
0.686	Remote Similarity	NPD7726	Phase 1
0.6855	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD7803	Approved
0.6846	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6844	Remote Similarity	NPD8106	Phase 2
0.6842	Remote Similarity	NPD4601	Approved
0.6842	Remote Similarity	NPD4600	Approved
0.684	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.684	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.684	Remote Similarity	NPD7957	Phase 1
0.6836	Remote Similarity	NPD8271	Discontinued
0.6824	Remote Similarity	NPD5148	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5149	Phase 2
0.6822	Remote Similarity	NPD6242	Discontinued
0.6818	Remote Similarity	NPD5015	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD6517	Phase 3
0.6803	Remote Similarity	NPD6716	Phase 1
0.6802	Remote Similarity	NPD3814	Phase 1
0.6801	Remote Similarity	NPD8102	Discontinued
0.68	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5901	Discontinued
0.679	Remote Similarity	NPD8359	Phase 2
0.679	Remote Similarity	NPD7486	Phase 1
0.6788	Remote Similarity	NPD6724	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2916	Discontinued
0.6773	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6773	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD5067	Phase 2
0.6772	Remote Similarity	NPD5066	Phase 2
0.6768	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6764	Remote Similarity	NPD8370	Discontinued
0.6763	Remote Similarity	NPD5116	Phase 1
0.6762	Remote Similarity	NPD6665	Discontinued
0.6762	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7817	Phase 1
0.6746	Remote Similarity	NPD1392	Approved
0.6744	Remote Similarity	NPD3354	Phase 2
0.6744	Remote Similarity	NPD6568	Discontinued
0.6742	Remote Similarity	NPD4454	Phase 2
0.6742	Remote Similarity	NPD3006	Discontinued
0.6732	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD5147	Discontinued
0.6729	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7859	Phase 2
0.6726	Remote Similarity	NPD8288	Phase 2
0.6726	Remote Similarity	NPD8287	Phase 1
0.6726	Remote Similarity	NPD3343	Phase 3
0.6719	Remote Similarity	NPD2509	Approved
0.6719	Remote Similarity	NPD2510	Approved
0.6719	Remote Similarity	NPD6376	Discontinued
0.6718	Remote Similarity	NPD7194	Discontinued
0.6708	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7619	Phase 3
0.6707	Remote Similarity	NPD7618	Phase 3
0.6706	Remote Similarity	NPD7001	Phase 3
0.6706	Remote Similarity	NPD3003	Approved
0.6705	Remote Similarity	NPD7980	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5014	Discontinued
0.6703	Remote Similarity	NPD6228	Discontinued
0.6702	Remote Similarity	NPD6023	Discontinued
0.6692	Remote Similarity	NPD3263	Phase 3
0.668	Remote Similarity	NPD5632	Approved
0.668	Remote Similarity	NPD7222	Phase 2
0.668	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.668	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6679	Remote Similarity	NPD5046	Discontinued
0.6679	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3394	Approved
0.6667	Remote Similarity	NPD3389	Approved
0.6667	Remote Similarity	NPD3393	Approved
0.6667	Remote Similarity	NPD8321	Discontinued
0.6667	Remote Similarity	NPD5450	Discontinued
0.6667	Remote Similarity	NPD6494	Phase 2
0.6667	Remote Similarity	NPD4080	Discontinued
0.6667	Remote Similarity	NPD6742	Phase 2

Structure

CID314176 OpenBabel06191716122D 64 69 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 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -4.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 -4.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -6.1285 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -8.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8772 -7.2614 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -6.9945 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 -2.5981 -1.5000 0.0000 C 0 0 3 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 3.4641 -6.0000 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 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -5.5933 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 5.0468 -6.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6962 -5.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4595 -7.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -5.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 -6.2433 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 4.5468 -7.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8662 -7.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -6.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -6.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0473 -8.7749 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 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6852 -5.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 51 1 0 0 0 0 5 64 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 27 2 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 28 2 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 52 1 0 0 0 0 15 64 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 19 26 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 45 1 0 0 0 0 22 35 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 36 1 0 0 0 0 30 46 1 0 0 0 0 31 38 1 0 0 0 0 31 50 1 0 0 0 0 32 40 1 0 0 0 0 32 47 1 0 0 0 0 33 39 1 0 0 0 0 33 54 1 1 0 0 0 34 48 2 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 49 1 0 0 0 0 36 49 2 3 0 0 0 36 56 1 0 0 0 0 37 45 2 3 0 0 0 37 57 1 0 0 0 0 38 51 1 0 0 0 0 38 58 2 0 0 0 0 39 52 1 6 0 0 0 39 63 1 0 0 0 0 40 59 2 0 0 0 0 40 60 1 0 0 0 0 41 46 2 3 0 0 0 41 47 1 0 0 0 0 41 61 1 0 0 0 0 42 48 1 0 0 0 0 42 52 1 0 0 0 0 42 62 2 0 0 0 0 43 50 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71461209
ChEMBL	CHEMBL2204425
ZINC

Physicochemical Properties

Molecular Weight:	903.36
ALogP:	-4.1394
MLogP:	3.88
XLogP:	2.383
# Rotatable Bonds:	30
Polar Surface Area:	323.12
# H-Bond Aceptor:	19
# H-Bond Donor:	10
# Rings:	6
# Heavy Atoms:	64

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