NPASS Natural Product

Natural Product: NPC295408

Natural Product ID:	NPC295408
Common Name:	Symplocososide K
IUPAC Name:	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Synonyms:	symplocososide K
Molecular Formula:	C67H98O24
Standard InCHIKey:	LWFZKYRCCSIIFX-PEMAIWRMSA-N
Standard InCHI:	InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)49(51(89-61)58(81)82-12)88-59-47(76)45(74)39(30-69)85-59/h13-15,17,19-21,27,37-42,44-56,59-61,68-70,73-79H,16,18,22-26,28-31H2,1-12H3/b33-27-/t37-,38+,39-,40-,41+,42-,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55-,56-,59-,60-,61+,64-,65+,66-,67-/m0/s1
Canonical SMILES:	COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)/C=C(CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)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
NPO8121	Symplocos chinensis	Species	Symplocaceae	Eukaryota	roots	Nanning City, Guangxi Province, People's Republic of China	1997-JAN	PMID[17190442]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	2400	nM	22440015
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	800	nM	25798528
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	23398362
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	5100	nM	DrugMatrix in vitro pharmacology data
NPT81	Cell Line	A549	Homo sapiens	IC50	=	4000	nM	26087936

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 NPC295408 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	266
0.1-0.2	914
0.2-0.3	1894
0.3-0.4	3380
0.4-0.5	6215
0.5-0.6	7903
0.6-0.7	7605
0.7-0.8	2381
0.8-0.85	202
0.85-0.9	109
0.9-0.95	14
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC150893
1.0	High Similarity	NPC329960
0.9554	High Similarity	NPC477471
0.9554	High Similarity	NPC477466
0.9554	High Similarity	NPC477469
0.9554	High Similarity	NPC477473
0.949	High Similarity	NPC102465
0.947	High Similarity	NPC69425
0.9338	High Similarity	NPC329657
0.9161	High Similarity	NPC477735
0.9156	High Similarity	NPC472549
0.9125	High Similarity	NPC469420
0.9103	High Similarity	NPC477736
0.9103	High Similarity	NPC477467
0.9038	High Similarity	NPC469417
0.9038	High Similarity	NPC477470
0.9038	High Similarity	NPC477474
0.9038	High Similarity	NPC477472
0.9026	High Similarity	NPC477905
0.9026	High Similarity	NPC472548
0.8981	High Similarity	NPC471102
0.8981	High Similarity	NPC469399
0.8974	High Similarity	NPC106895
0.8968	High Similarity	NPC242262
0.8968	High Similarity	NPC158333
0.8968	High Similarity	NPC237549
0.8968	High Similarity	NPC473414
0.8968	High Similarity	NPC256142
0.8968	High Similarity	NPC472030
0.8968	High Similarity	NPC1173
0.8968	High Similarity	NPC304876
0.8968	High Similarity	NPC472022
0.8968	High Similarity	NPC249471
0.8968	High Similarity	NPC257213
0.8968	High Similarity	NPC472005
0.8968	High Similarity	NPC265395
0.8938	High Similarity	NPC471493
0.891	High Similarity	NPC114410
0.891	High Similarity	NPC26033
0.891	High Similarity	NPC228204
0.891	High Similarity	NPC5115
0.891	High Similarity	NPC282239
0.891	High Similarity	NPC112523
0.8902	High Similarity	NPC469421
0.8896	High Similarity	NPC7095
0.8854	High Similarity	NPC217091
0.8846	High Similarity	NPC133430
0.8846	High Similarity	NPC77719
0.8846	High Similarity	NPC469477
0.8839	High Similarity	NPC51602
0.8839	High Similarity	NPC471103
0.8831	High Similarity	NPC60509
0.8831	High Similarity	NPC250046
0.8831	High Similarity	NPC81698
0.8808	High Similarity	NPC475513
0.8808	High Similarity	NPC473755
0.8797	High Similarity	NPC469771
0.8797	High Similarity	NPC472393
0.879	High Similarity	NPC21410
0.879	High Similarity	NPC473670
0.8774	High Similarity	NPC165260
0.8774	High Similarity	NPC469448
0.8774	High Similarity	NPC161239
0.8774	High Similarity	NPC198455
0.8774	High Similarity	NPC112216
0.8765	High Similarity	NPC477491
0.8742	High Similarity	NPC476784
0.8735	High Similarity	NPC13989
0.872	High Similarity	NPC477488
0.8718	High Similarity	NPC101043
0.8718	High Similarity	NPC306799
0.8718	High Similarity	NPC470153
0.871	High Similarity	NPC476975
0.8701	High Similarity	NPC477737
0.8693	High Similarity	NPC111466
0.8688	High Similarity	NPC477623
0.8683	High Similarity	NPC124828
0.8654	High Similarity	NPC254558
0.8654	High Similarity	NPC473214
0.8654	High Similarity	NPC470245
0.865	High Similarity	NPC475567
0.865	High Similarity	NPC473557
0.865	High Similarity	NPC473468
0.8642	High Similarity	NPC66193
0.8636	High Similarity	NPC127857
0.8636	High Similarity	NPC40085
0.8636	High Similarity	NPC264270
0.8608	High Similarity	NPC472658
0.8608	High Similarity	NPC472657
0.8598	High Similarity	NPC475175
0.8598	High Similarity	NPC475198
0.8598	High Similarity	NPC475531
0.859	High Similarity	NPC266265
0.859	High Similarity	NPC471101
0.859	High Similarity	NPC301556
0.859	High Similarity	NPC473215
0.859	High Similarity	NPC92293
0.859	High Similarity	NPC270590
0.8589	High Similarity	NPC471134
0.8581	High Similarity	NPC469513
0.8562	High Similarity	NPC182869
0.8553	High Similarity	NPC469398
0.8553	High Similarity	NPC34066
0.8553	High Similarity	NPC469422
0.8537	High Similarity	NPC61891
0.8526	High Similarity	NPC281717
0.8519	High Similarity	NPC476077
0.8516	High Similarity	NPC472575
0.8516	High Similarity	NPC472572
0.8516	High Similarity	NPC200471
0.8516	High Similarity	NPC476973
0.8516	High Similarity	NPC177940
0.8516	High Similarity	NPC471104
0.8516	High Similarity	NPC184817
0.8516	High Similarity	NPC471107
0.8516	High Similarity	NPC174982
0.8516	High Similarity	NPC29704
0.8516	High Similarity	NPC473088
0.8516	High Similarity	NPC171525
0.8516	High Similarity	NPC472568
0.8516	High Similarity	NPC469349
0.8516	High Similarity	NPC472571
0.8516	High Similarity	NPC471100
0.8516	High Similarity	NPC470157
0.8516	High Similarity	NPC96903
0.8516	High Similarity	NPC158663
0.8516	High Similarity	NPC470159
0.8516	High Similarity	NPC70403
0.8506	High Similarity	NPC477468
0.8497	Intermediate Similarity	NPC77493
0.8494	Intermediate Similarity	NPC469419
0.8491	Intermediate Similarity	NPC219419
0.8481	Intermediate Similarity	NPC469415
0.8466	Intermediate Similarity	NPC165234
0.8466	Intermediate Similarity	NPC477190
0.8466	Intermediate Similarity	NPC475536
0.8466	Intermediate Similarity	NPC43304
0.8466	Intermediate Similarity	NPC477188
0.8452	Intermediate Similarity	NPC163719
0.8452	Intermediate Similarity	NPC475122
0.8452	Intermediate Similarity	NPC472569
0.8452	Intermediate Similarity	NPC475759
0.8452	Intermediate Similarity	NPC472573
0.8452	Intermediate Similarity	NPC11685
0.8452	Intermediate Similarity	NPC470152
0.8452	Intermediate Similarity	NPC70716
0.8452	Intermediate Similarity	NPC188865
0.8452	Intermediate Similarity	NPC125106
0.8452	Intermediate Similarity	NPC95265
0.8452	Intermediate Similarity	NPC241951
0.8452	Intermediate Similarity	NPC472570
0.8452	Intermediate Similarity	NPC95810
0.8452	Intermediate Similarity	NPC57628
0.8452	Intermediate Similarity	NPC25768
0.8452	Intermediate Similarity	NPC476974
0.8442	Intermediate Similarity	NPC472546
0.8438	Intermediate Similarity	NPC259144
0.8438	Intermediate Similarity	NPC469730
0.8438	Intermediate Similarity	NPC114357
0.8438	Intermediate Similarity	NPC155329
0.8438	Intermediate Similarity	NPC473632
0.8438	Intermediate Similarity	NPC132599
0.8438	Intermediate Similarity	NPC473611
0.8434	Intermediate Similarity	NPC40138
0.8431	Intermediate Similarity	NPC183270
0.8431	Intermediate Similarity	NPC477904
0.8418	Intermediate Similarity	NPC303429
0.8418	Intermediate Similarity	NPC222102
0.8415	Intermediate Similarity	NPC475300
0.8415	Intermediate Similarity	NPC475464
0.8415	Intermediate Similarity	NPC322420
0.8415	Intermediate Similarity	NPC473641
0.8415	Intermediate Similarity	NPC475437
0.8415	Intermediate Similarity	NPC475505
0.8415	Intermediate Similarity	NPC473797
0.8411	Intermediate Similarity	NPC473399
0.8411	Intermediate Similarity	NPC473216
0.8402	Intermediate Similarity	NPC477617
0.8397	Intermediate Similarity	NPC472556
0.8397	Intermediate Similarity	NPC301946
0.8397	Intermediate Similarity	NPC277053
0.8387	Intermediate Similarity	NPC163087
0.8387	Intermediate Similarity	NPC91703
0.8377	Intermediate Similarity	NPC87448
0.8377	Intermediate Similarity	NPC291599
0.8377	Intermediate Similarity	NPC41481
0.8377	Intermediate Similarity	NPC97947
0.8377	Intermediate Similarity	NPC472576
0.8377	Intermediate Similarity	NPC16912
0.8377	Intermediate Similarity	NPC118080
0.8377	Intermediate Similarity	NPC27377
0.8375	Intermediate Similarity	NPC229545
0.8375	Intermediate Similarity	NPC134685
0.8375	Intermediate Similarity	NPC248265
0.8375	Intermediate Similarity	NPC11588
0.8364	Intermediate Similarity	NPC477627
0.8354	Intermediate Similarity	NPC275477
0.8344	Intermediate Similarity	NPC474935
0.8333	Intermediate Similarity	NPC80895
0.8333	Intermediate Similarity	NPC471912

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC295408 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	747
0.2-0.3	1532
0.3-0.4	2834
0.4-0.5	2400
0.5-0.6	1018
0.6-0.7	291
0.7-0.8	71
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8554	High Similarity	NPD7799	Discontinued
0.8208	Intermediate Similarity	NPD8407	Phase 2
0.814	Intermediate Similarity	NPD8368	Discontinued
0.7965	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD7236	Approved
0.7922	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD8313	Approved
0.7841	Intermediate Similarity	NPD8312	Approved
0.7833	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD8435	Approved
0.7805	Intermediate Similarity	NPD7239	Suspended
0.773	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8361	Approved
0.7722	Intermediate Similarity	NPD8360	Approved
0.7709	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD8434	Phase 2
0.7568	Intermediate Similarity	NPD8485	Approved
0.7566	Intermediate Similarity	NPD8319	Approved
0.7566	Intermediate Similarity	NPD8320	Phase 1
0.7514	Intermediate Similarity	NPD8150	Discontinued
0.75	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7433	Intermediate Similarity	NPD7700	Phase 2
0.7433	Intermediate Similarity	NPD7699	Phase 2
0.7389	Intermediate Similarity	NPD7808	Phase 3
0.7384	Intermediate Similarity	NPD7057	Phase 3
0.7384	Intermediate Similarity	NPD7058	Phase 2
0.7368	Intermediate Similarity	NPD8455	Phase 2
0.7368	Intermediate Similarity	NPD8328	Phase 3
0.7337	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7458	Discontinued
0.7333	Intermediate Similarity	NPD7251	Discontinued
0.733	Intermediate Similarity	NPD7435	Discontinued
0.7303	Intermediate Similarity	NPD7228	Approved
0.7278	Intermediate Similarity	NPD6797	Phase 2
0.7273	Intermediate Similarity	NPD6535	Approved
0.7273	Intermediate Similarity	NPD6534	Approved
0.7238	Intermediate Similarity	NPD7240	Approved
0.7231	Intermediate Similarity	NPD8151	Discontinued
0.7202	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7874	Approved
0.7194	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD8166	Discontinued
0.715	Intermediate Similarity	NPD7697	Approved
0.715	Intermediate Similarity	NPD7696	Phase 3
0.715	Intermediate Similarity	NPD7698	Approved
0.7143	Intermediate Similarity	NPD7685	Pre-registration
0.7127	Intermediate Similarity	NPD7472	Approved
0.7127	Intermediate Similarity	NPD7074	Phase 3
0.7113	Intermediate Similarity	NPD7871	Phase 2
0.7113	Intermediate Similarity	NPD7870	Phase 2
0.7104	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD7701	Phase 2
0.7088	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6780	Approved
0.7083	Intermediate Similarity	NPD6776	Approved
0.7083	Intermediate Similarity	NPD6781	Approved
0.7083	Intermediate Similarity	NPD6778	Approved
0.7083	Intermediate Similarity	NPD6777	Approved
0.7083	Intermediate Similarity	NPD6779	Approved
0.7083	Intermediate Similarity	NPD6782	Approved
0.7081	Intermediate Similarity	NPD7961	Discontinued
0.7072	Intermediate Similarity	NPD7054	Approved
0.7069	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7075	Discontinued
0.7035	Intermediate Similarity	NPD8462	Phase 1
0.7022	Intermediate Similarity	NPD8127	Discontinued
0.7017	Intermediate Similarity	NPD3818	Discontinued
0.7017	Intermediate Similarity	NPD3751	Discontinued
0.7011	Intermediate Similarity	NPD37	Approved
0.7006	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD4965	Approved
0.6989	Remote Similarity	NPD4966	Approved
0.6989	Remote Similarity	NPD4967	Phase 2
0.6988	Remote Similarity	NPD7266	Discontinued
0.6985	Remote Similarity	NPD7801	Approved
0.6983	Remote Similarity	NPD3787	Discontinued
0.6968	Remote Similarity	NPD5125	Phase 3
0.6968	Remote Similarity	NPD5126	Approved
0.6964	Remote Similarity	NPD4628	Phase 3
0.6957	Remote Similarity	NPD6559	Discontinued
0.6947	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD6213	Phase 3
0.6947	Remote Similarity	NPD6212	Phase 3
0.6927	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6190	Approved
0.691	Remote Similarity	NPD6234	Discontinued
0.6908	Remote Similarity	NPD2629	Approved
0.6906	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD6166	Phase 2
0.6906	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD8516	Approved
0.6903	Remote Similarity	NPD8517	Approved
0.6903	Remote Similarity	NPD8515	Approved
0.6903	Remote Similarity	NPD8513	Phase 3
0.6897	Remote Similarity	NPD6599	Discontinued
0.6897	Remote Similarity	NPD8404	Phase 2
0.6875	Remote Similarity	NPD7819	Suspended
0.6863	Remote Similarity	NPD4198	Discontinued
0.686	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD7008	Discontinued
0.6851	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD6801	Discontinued
0.6816	Remote Similarity	NPD7783	Phase 2
0.6816	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4380	Phase 2
0.6798	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD5844	Phase 1
0.678	Remote Similarity	NPD5760	Phase 2
0.678	Remote Similarity	NPD5761	Phase 2
0.6778	Remote Similarity	NPD5494	Approved
0.6776	Remote Similarity	NPD7473	Discontinued
0.6774	Remote Similarity	NPD6765	Approved
0.6774	Remote Similarity	NPD6764	Approved
0.677	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6273	Approved
0.6751	Remote Similarity	NPD6823	Phase 2
0.675	Remote Similarity	NPD7736	Approved
0.6744	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5402	Approved
0.6742	Remote Similarity	NPD3817	Phase 2
0.674	Remote Similarity	NPD7199	Phase 2
0.6734	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD6232	Discontinued
0.6667	Remote Similarity	NPD7003	Approved
0.6648	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6959	Discontinued
0.6647	Remote Similarity	NPD6799	Approved
0.6646	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD7680	Approved
0.6633	Remote Similarity	NPD7497	Discontinued
0.6632	Remote Similarity	NPD6785	Approved
0.6632	Remote Similarity	NPD6784	Approved
0.663	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5403	Approved
0.6611	Remote Similarity	NPD3882	Suspended
0.6609	Remote Similarity	NPD2532	Approved
0.6609	Remote Similarity	NPD2533	Approved
0.6609	Remote Similarity	NPD5401	Approved
0.6609	Remote Similarity	NPD2534	Approved
0.6607	Remote Similarity	NPD7097	Phase 1
0.6606	Remote Similarity	NPD3764	Approved
0.6605	Remote Similarity	NPD7319	Approved
0.6599	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7411	Suspended
0.6554	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD3226	Approved
0.6522	Remote Similarity	NPD7507	Approved
0.6519	Remote Similarity	NPD7768	Phase 2
0.6519	Remote Similarity	NPD7741	Discontinued
0.6516	Remote Similarity	NPD6010	Discontinued
0.6514	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6674	Discontinued
0.65	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD969	Suspended
0.6491	Remote Similarity	NPD2346	Discontinued
0.6488	Remote Similarity	NPD6355	Discontinued
0.6485	Remote Similarity	NPD7999	Approved
0.6474	Remote Similarity	NPD5951	Approved
0.6473	Remote Similarity	NPD7930	Approved
0.6461	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD6686	Approved
0.6444	Remote Similarity	NPD1934	Approved
0.6438	Remote Similarity	NPD6370	Approved
0.6438	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD5406	Approved
0.6433	Remote Similarity	NPD5405	Approved
0.6433	Remote Similarity	NPD5408	Approved
0.6433	Remote Similarity	NPD5404	Approved
0.6425	Remote Similarity	NPD7028	Phase 2
0.6416	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD1465	Phase 2
0.6405	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD2182	Approved
0.6398	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD5763	Approved
0.6395	Remote Similarity	NPD5762	Approved
0.6393	Remote Similarity	NPD3749	Approved
0.6391	Remote Similarity	NPD230	Phase 1
0.638	Remote Similarity	NPD8293	Discontinued
0.6379	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD8033	Approved
0.6375	Remote Similarity	NPD7503	Approved
0.6372	Remote Similarity	NPD8059	Phase 3
0.6372	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7390	Discontinued
0.6364	Remote Similarity	NPD2067	Discontinued
0.6358	Remote Similarity	NPD7492	Approved
0.6346	Remote Similarity	NPD6858	Approved
0.6346	Remote Similarity	NPD8133	Approved
0.6346	Remote Similarity	NPD7094	Approved
0.6332	Remote Similarity	NPD8090	Clinical (unspecified phase)

Structure

NPC295408 OpenBabel07101719152D 91 99 0 0 1 0 0 0 0 0999 V2000 -0.8489 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 5.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 -3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 5.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 5.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 5.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7976 -2.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 5.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 5.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 -2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2444 -3.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3989 -1.6687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5466 -1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6978 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2444 -1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3955 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -4.4109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8890 -0.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0933 -4.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2331 -0.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9421 -4.4109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6399 -0.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6399 -1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7910 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7910 -1.9604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8489 -0.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6978 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5466 2.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5466 1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2444 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3376 -0.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9421 -3.4307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9421 -1.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6978 2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8489 -0.4901 0.0000 C 0 0 1 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 -1.6978 0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5466 -3.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7724 -2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -0.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3376 -3.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 4.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -4.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8638 -0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -5.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4369 0.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -4.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 2.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -2.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4401 -1.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 2.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 0.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 62 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 0 0 0 0 8 63 1 0 0 0 0 10 65 1 0 0 0 0 12 82 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 32 2 0 0 0 0 18 33 1 0 0 0 0 19 35 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 2 0 0 0 0 27 43 1 0 0 0 0 28 37 1 0 0 0 0 28 62 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 34 71 2 0 0 0 0 34 83 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 1 0 0 0 38 29 1 1 0 0 0 38 44 1 0 0 0 0 38 84 1 0 0 0 0 39 30 1 6 0 0 0 39 45 1 0 0 0 0 39 85 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 6 0 0 0 41 64 1 6 0 0 0 41 65 1 0 0 0 0 42 63 1 0 0 0 0 42 86 1 6 0 0 0 43 72 2 0 0 0 0 43 87 1 0 0 0 0 44 46 1 0 0 0 0 44 73 1 6 0 0 0 45 47 1 0 0 0 0 45 74 1 1 0 0 0 46 48 1 0 0 0 0 46 75 1 1 0 0 0 47 59 1 0 0 0 0 47 76 1 6 0 0 0 48 60 1 0 0 0 0 48 77 1 6 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 88 1 1 0 0 0 50 52 1 0 0 0 0 50 83 1 6 0 0 0 51 58 1 6 0 0 0 51 89 1 0 0 0 0 52 61 1 0 0 0 0 52 90 1 1 0 0 0 53 54 1 0 0 0 0 53 66 1 1 0 0 0 53 78 1 0 0 0 0 54 67 1 1 0 0 0 54 79 1 0 0 0 0 55 56 1 0 0 0 0 55 62 1 0 0 0 0 55 87 1 6 0 0 0 56 67 1 1 0 0 0 56 91 1 0 0 0 0 57 80 2 0 0 0 0 57 91 1 0 0 0 0 58 81 2 0 0 0 0 58 82 1 0 0 0 0 59 85 1 0 0 0 0 59 88 1 1 0 0 0 60 84 1 0 0 0 0 60 90 1 1 0 0 0 61 86 1 6 0 0 0 61 89 1 0 0 0 0 64 9 1 6 0 0 0 65 66 1 1 0 0 0 66 11 1 1 0 0 0 67 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566494
ChEMBL	CHEMBL501323
ZINC

Physicochemical Properties

Molecular Weight:	1286.64
ALogP:	-0.9491
MLogP:	6.19
XLogP:	7.763
# Rotatable Bonds:	44
Polar Surface Area:	362.88
# H-Bond Aceptor:	24
# H-Bond Donor:	10
# Rings:	9
# Heavy Atoms:	91

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General Info & Identifiers & Properties
Structure MOL file
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