NPASS Natural Product

Natural Product: NPC249428

Natural Product ID:	NPC249428
Common Name:	Bruceolline K
IUPAC Name:	(2R)-3,3-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrocyclopenta[b]indol-1-one
Synonyms:	Bruceolline K
Molecular Formula:	C19H23NO7
Standard InCHIKey:	OVQDAMWIXJSLMW-UZLGDHMWSA-N
Standard InCHI:	InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2C(=O)c3c(C2(C)C)[nH]c2c3cccc2)[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
NPO15436	Brucea mollis	Species	Simaroubaceae	Eukaryota	Stems			PMID[22070654]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	22070654
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	22070654
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	22070654
NPT2	Others	Unspecified		IC50	>	10000	nM	22070654
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	22070654

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 NPC249428 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	246
0.1-0.2	1173
0.2-0.3	3841
0.3-0.4	11936
0.4-0.5	10603
0.5-0.6	1882
0.6-0.7	1087
0.7-0.8	119
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8854	High Similarity	NPC67551
0.8095	Intermediate Similarity	NPC12344
0.7799	Intermediate Similarity	NPC476115
0.7773	Intermediate Similarity	NPC474905
0.7707	Intermediate Similarity	NPC267343
0.7661	Intermediate Similarity	NPC82070
0.765	Intermediate Similarity	NPC476114
0.7647	Intermediate Similarity	NPC154339
0.7642	Intermediate Similarity	NPC18661
0.7626	Intermediate Similarity	NPC52254
0.7621	Intermediate Similarity	NPC57453
0.7604	Intermediate Similarity	NPC471284
0.7593	Intermediate Similarity	NPC235900
0.758	Intermediate Similarity	NPC174788
0.7568	Intermediate Similarity	NPC475271
0.7548	Intermediate Similarity	NPC231342
0.7476	Intermediate Similarity	NPC149708
0.7465	Intermediate Similarity	NPC134848
0.7457	Intermediate Similarity	NPC470843
0.7457	Intermediate Similarity	NPC94541
0.7455	Intermediate Similarity	NPC96131
0.7454	Intermediate Similarity	NPC469743
0.7436	Intermediate Similarity	NPC214106
0.7418	Intermediate Similarity	NPC123019
0.7397	Intermediate Similarity	NPC472291
0.7378	Intermediate Similarity	NPC233727
0.7376	Intermediate Similarity	NPC312645
0.7373	Intermediate Similarity	NPC477548
0.7364	Intermediate Similarity	NPC313640
0.7348	Intermediate Similarity	NPC475619
0.7339	Intermediate Similarity	NPC234999
0.733	Intermediate Similarity	NPC315555
0.7325	Intermediate Similarity	NPC27324
0.7325	Intermediate Similarity	NPC268676
0.7324	Intermediate Similarity	NPC214428
0.7311	Intermediate Similarity	NPC473800
0.7295	Intermediate Similarity	NPC119700
0.7281	Intermediate Similarity	NPC244741
0.7277	Intermediate Similarity	NPC61813
0.7273	Intermediate Similarity	NPC244856
0.7273	Intermediate Similarity	NPC475778
0.7269	Intermediate Similarity	NPC267926
0.7268	Intermediate Similarity	NPC469358
0.724	Intermediate Similarity	NPC236424
0.724	Intermediate Similarity	NPC229348
0.724	Intermediate Similarity	NPC89508
0.724	Intermediate Similarity	NPC306644
0.7238	Intermediate Similarity	NPC55493
0.7237	Intermediate Similarity	NPC57690
0.7235	Intermediate Similarity	NPC277350
0.7229	Intermediate Similarity	NPC70155
0.7225	Intermediate Similarity	NPC141428
0.722	Intermediate Similarity	NPC71037
0.7217	Intermediate Similarity	NPC282033
0.7215	Intermediate Similarity	NPC472752
0.7207	Intermediate Similarity	NPC274842
0.7207	Intermediate Similarity	NPC474412
0.7204	Intermediate Similarity	NPC247735
0.7204	Intermediate Similarity	NPC472295
0.7204	Intermediate Similarity	NPC269886
0.7204	Intermediate Similarity	NPC81802
0.7204	Intermediate Similarity	NPC472210
0.7196	Intermediate Similarity	NPC241024
0.7184	Intermediate Similarity	NPC472444
0.7177	Intermediate Similarity	NPC221873
0.7177	Intermediate Similarity	NPC46413
0.7176	Intermediate Similarity	NPC260900
0.7168	Intermediate Similarity	NPC2395
0.7163	Intermediate Similarity	NPC99428
0.715	Intermediate Similarity	NPC52557
0.715	Intermediate Similarity	NPC165201
0.7149	Intermediate Similarity	NPC235885
0.7143	Intermediate Similarity	NPC469470
0.7143	Intermediate Similarity	NPC472586
0.7143	Intermediate Similarity	NPC290529
0.7143	Intermediate Similarity	NPC165599
0.7143	Intermediate Similarity	NPC469501
0.7136	Intermediate Similarity	NPC302191
0.7122	Intermediate Similarity	NPC472443
0.7118	Intermediate Similarity	NPC79107
0.7118	Intermediate Similarity	NPC475424
0.7117	Intermediate Similarity	NPC87856
0.7117	Intermediate Similarity	NPC219087
0.7117	Intermediate Similarity	NPC151976
0.7117	Intermediate Similarity	NPC476467
0.7115	Intermediate Similarity	NPC62510
0.7105	Intermediate Similarity	NPC266192
0.7104	Intermediate Similarity	NPC187255
0.7101	Intermediate Similarity	NPC472108
0.7101	Intermediate Similarity	NPC139291
0.7098	Intermediate Similarity	NPC204491
0.7098	Intermediate Similarity	NPC132211
0.7098	Intermediate Similarity	NPC203614
0.7098	Intermediate Similarity	NPC85702
0.7097	Intermediate Similarity	NPC162730
0.7097	Intermediate Similarity	NPC476874
0.7097	Intermediate Similarity	NPC474116
0.7091	Intermediate Similarity	NPC258062
0.7091	Intermediate Similarity	NPC127677
0.7083	Intermediate Similarity	NPC252338
0.7062	Intermediate Similarity	NPC329858
0.7062	Intermediate Similarity	NPC206967
0.7062	Intermediate Similarity	NPC314333
0.7056	Intermediate Similarity	NPC472293
0.7054	Intermediate Similarity	NPC165964
0.7045	Intermediate Similarity	NPC46225
0.7045	Intermediate Similarity	NPC225821
0.7037	Intermediate Similarity	NPC74413
0.7037	Intermediate Similarity	NPC472296
0.7037	Intermediate Similarity	NPC472297
0.7032	Intermediate Similarity	NPC314648
0.7031	Intermediate Similarity	NPC147446
0.7027	Intermediate Similarity	NPC314834
0.7026	Intermediate Similarity	NPC473806
0.7026	Intermediate Similarity	NPC471634
0.7023	Intermediate Similarity	NPC227582
0.7014	Intermediate Similarity	NPC34271
0.7014	Intermediate Similarity	NPC175474
0.7009	Intermediate Similarity	NPC237702
0.7004	Intermediate Similarity	NPC74360
0.7	Intermediate Similarity	NPC160381
0.6995	Remote Similarity	NPC472113
0.6995	Remote Similarity	NPC472292
0.6991	Remote Similarity	NPC472285
0.6991	Remote Similarity	NPC195457
0.6983	Remote Similarity	NPC475362
0.6981	Remote Similarity	NPC472112
0.6979	Remote Similarity	NPC35208
0.6971	Remote Similarity	NPC107836
0.6968	Remote Similarity	NPC314297
0.6968	Remote Similarity	NPC315545
0.6968	Remote Similarity	NPC257175
0.6967	Remote Similarity	NPC278434
0.6966	Remote Similarity	NPC475720
0.6966	Remote Similarity	NPC319880
0.6966	Remote Similarity	NPC244839
0.6966	Remote Similarity	NPC474192
0.6966	Remote Similarity	NPC320324
0.6964	Remote Similarity	NPC473493
0.696	Remote Similarity	NPC187494
0.6957	Remote Similarity	NPC55772
0.6957	Remote Similarity	NPC270009
0.6955	Remote Similarity	NPC132539
0.6948	Remote Similarity	NPC138370
0.6948	Remote Similarity	NPC472097
0.6942	Remote Similarity	NPC84347
0.694	Remote Similarity	NPC146824
0.6938	Remote Similarity	NPC19679
0.6936	Remote Similarity	NPC238278
0.6933	Remote Similarity	NPC253482
0.6933	Remote Similarity	NPC267965
0.6931	Remote Similarity	NPC115232
0.6927	Remote Similarity	NPC191310
0.6927	Remote Similarity	NPC199851
0.6927	Remote Similarity	NPC79129
0.6927	Remote Similarity	NPC195461
0.6927	Remote Similarity	NPC254240
0.6927	Remote Similarity	NPC313985
0.6927	Remote Similarity	NPC312870
0.6927	Remote Similarity	NPC294909
0.6927	Remote Similarity	NPC128265
0.6927	Remote Similarity	NPC249150
0.6927	Remote Similarity	NPC81654
0.6927	Remote Similarity	NPC49196
0.6927	Remote Similarity	NPC97525
0.6926	Remote Similarity	NPC475137
0.6926	Remote Similarity	NPC475498
0.6923	Remote Similarity	NPC473689
0.6923	Remote Similarity	NPC314855
0.6923	Remote Similarity	NPC315638
0.6923	Remote Similarity	NPC313345
0.6923	Remote Similarity	NPC292416
0.6923	Remote Similarity	NPC313796
0.692	Remote Similarity	NPC470189
0.692	Remote Similarity	NPC40919
0.6919	Remote Similarity	NPC235684
0.691	Remote Similarity	NPC471190
0.691	Remote Similarity	NPC475644
0.691	Remote Similarity	NPC471977
0.691	Remote Similarity	NPC470486
0.6909	Remote Similarity	NPC98715
0.6909	Remote Similarity	NPC477135
0.6908	Remote Similarity	NPC111275
0.6906	Remote Similarity	NPC271862
0.6906	Remote Similarity	NPC284102
0.6898	Remote Similarity	NPC131273
0.6898	Remote Similarity	NPC473441
0.6897	Remote Similarity	NPC112547
0.6897	Remote Similarity	NPC472762
0.6895	Remote Similarity	NPC472846
0.689	Remote Similarity	NPC314394
0.6889	Remote Similarity	NPC323551
0.6889	Remote Similarity	NPC280473
0.6886	Remote Similarity	NPC319556
0.6884	Remote Similarity	NPC285469
0.6883	Remote Similarity	NPC76565
0.6878	Remote Similarity	NPC327904
0.6878	Remote Similarity	NPC38959
0.6878	Remote Similarity	NPC477043
0.6867	Remote Similarity	NPC475600

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC249428 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	544
0.2-0.3	790
0.3-0.4	2051
0.4-0.5	3374
0.5-0.6	1816
0.6-0.7	376
0.7-0.8	13
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
0.7454	Intermediate Similarity	NPD4506	Discontinued
0.7264	Intermediate Similarity	NPD5003	Discontinued
0.7175	Intermediate Similarity	NPD8160	Phase 2
0.7169	Intermediate Similarity	NPD2509	Approved
0.7169	Intermediate Similarity	NPD2510	Approved
0.7143	Intermediate Similarity	NPD2565	Phase 2
0.7143	Intermediate Similarity	NPD2564	Approved
0.7143	Intermediate Similarity	NPD6176	Phase 1
0.7117	Intermediate Similarity	NPD6657	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4499	Approved
0.7059	Intermediate Similarity	NPD7941	Phase 3
0.7035	Intermediate Similarity	NPD7878	Phase 2
0.703	Intermediate Similarity	NPD2844	Phase 3
0.6996	Remote Similarity	NPD6962	Phase 2
0.6986	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6955	Remote Similarity	NPD6987	Phase 1
0.6947	Remote Similarity	NPD3393	Approved
0.6947	Remote Similarity	NPD3394	Approved
0.6947	Remote Similarity	NPD3389	Approved
0.6937	Remote Similarity	NPD8423	Phase 2
0.6937	Remote Similarity	NPD8399	Phase 1
0.6936	Remote Similarity	NPD4373	Phase 2
0.693	Remote Similarity	NPD6770	Approved
0.6927	Remote Similarity	NPD4601	Approved
0.6927	Remote Similarity	NPD4600	Approved
0.6927	Remote Similarity	NPD4500	Approved
0.6927	Remote Similarity	NPD4501	Approved
0.6923	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2096	Phase 2
0.6905	Remote Similarity	NPD2091	Phase 2
0.6858	Remote Similarity	NPD3795	Approved
0.6858	Remote Similarity	NPD3794	Approved
0.6857	Remote Similarity	NPD2094	Phase 2
0.6857	Remote Similarity	NPD2092	Phase 2
0.6857	Remote Similarity	NPD2095	Phase 2
0.6851	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD4952	Phase 3
0.6808	Remote Similarity	NPD4948	Discontinued
0.6791	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD4602	Approved
0.6769	Remote Similarity	NPD8326	Phase 3
0.6769	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD8325	Phase 3
0.6767	Remote Similarity	NPD6995	Phase 1
0.6757	Remote Similarity	NPD2920	Discontinued
0.6731	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD8468	Phase 2
0.6712	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD53	Approved
0.6682	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD7777	Approved
0.6682	Remote Similarity	NPD7778	Approved
0.6667	Remote Similarity	NPD8096	Phase 3
0.6667	Remote Similarity	NPD7727	Phase 2
0.6667	Remote Similarity	NPD8097	Phase 3
0.6667	Remote Similarity	NPD5632	Approved
0.6652	Remote Similarity	NPD56	Approved
0.6652	Remote Similarity	NPD8283	Approved
0.6652	Remote Similarity	NPD3947	Discontinued
0.6652	Remote Similarity	NPD8282	Approved
0.6652	Remote Similarity	NPD5901	Discontinued
0.6636	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD7001	Phase 3
0.662	Remote Similarity	NPD1534	Approved
0.662	Remote Similarity	NPD5596	Phase 2
0.662	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD3280	Approved
0.6609	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD7707	Approved
0.6607	Remote Similarity	NPD8072	Approved
0.6606	Remote Similarity	NPD7946	Pre-registration
0.6604	Remote Similarity	NPD5899	Approved
0.6604	Remote Similarity	NPD5898	Approved
0.6604	Remote Similarity	NPD5897	Approved
0.6598	Remote Similarity	NPD3006	Discontinued
0.6588	Remote Similarity	NPD6641	Approved
0.6588	Remote Similarity	NPD6642	Approved
0.6584	Remote Similarity	NPD5257	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD4328	Approved
0.6578	Remote Similarity	NPD5426	Phase 3
0.6577	Remote Similarity	NPD6249	Phase 2
0.6577	Remote Similarity	NPD6248	Phase 2
0.6571	Remote Similarity	NPD482	Approved
0.6562	Remote Similarity	NPD8073	Approved
0.6557	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD8329	Phase 3
0.6553	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD7957	Phase 1
0.6537	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD6517	Phase 3
0.6524	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD6182	Approved
0.6524	Remote Similarity	NPD43	Approved
0.6522	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD1573	Approved
0.6507	Remote Similarity	NPD1575	Approved
0.6504	Remote Similarity	NPD8098	Approved
0.6498	Remote Similarity	NPD3925	Approved
0.6478	Remote Similarity	NPD7470	Discontinued
0.6478	Remote Similarity	NPD5416	Discontinued
0.6476	Remote Similarity	NPD3003	Approved
0.6476	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD1631	Approved
0.6471	Remote Similarity	NPD4427	Phase 2
0.6466	Remote Similarity	NPD5293	Phase 2
0.6458	Remote Similarity	NPD7824	Approved
0.645	Remote Similarity	NPD7454	Approved
0.645	Remote Similarity	NPD7455	Approved
0.6449	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD5473	Discontinued
0.6435	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD8114	Approved
0.6432	Remote Similarity	NPD7688	Phase 1
0.6432	Remote Similarity	NPD8115	Approved
0.6431	Remote Similarity	NPD7708	Approved
0.6429	Remote Similarity	NPD3800	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD1326	Approved
0.6429	Remote Similarity	NPD1325	Approved
0.6429	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD1592	Phase 3
0.6409	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD2213	Approved
0.6408	Remote Similarity	NPD2214	Approved
0.6405	Remote Similarity	NPD4885	Approved
0.6404	Remote Similarity	NPD2715	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6242	Discontinued
0.6395	Remote Similarity	NPD7803	Approved
0.6391	Remote Similarity	NPD4520	Approved
0.639	Remote Similarity	NPD8374	Phase 3
0.6388	Remote Similarity	NPD5487	Phase 1
0.6383	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD7952	Approved
0.6379	Remote Similarity	NPD7791	Approved
0.6379	Remote Similarity	NPD7951	Approved
0.6379	Remote Similarity	NPD7789	Approved
0.6379	Remote Similarity	NPD7953	Approved
0.6379	Remote Similarity	NPD7950	Approved
0.6379	Remote Similarity	NPD7790	Approved
0.6375	Remote Similarity	NPD7730	Approved
0.6375	Remote Similarity	NPD5482	Discontinued
0.6375	Remote Similarity	NPD7731	Approved
0.6372	Remote Similarity	NPD6595	Phase 3
0.6372	Remote Similarity	NPD7817	Phase 1
0.6368	Remote Similarity	NPD750	Phase 2
0.6367	Remote Similarity	NPD6530	Approved
0.6367	Remote Similarity	NPD6531	Approved
0.6364	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.636	Remote Similarity	NPD7271	Approved
0.636	Remote Similarity	NPD2721	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD6456	Discontinued
0.6356	Remote Similarity	NPD6999	Discontinued
0.6356	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD1768	Approved
0.6356	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD2144	Approved
0.6355	Remote Similarity	NPD7865	Approved
0.6343	Remote Similarity	NPD4383	Clinical (unspecified phase)
0.634	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD6206	Phase 1
0.6336	Remote Similarity	NPD5475	Discontinued
0.6335	Remote Similarity	NPD5913	Phase 3
0.6335	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD1630	Approved
0.6325	Remote Similarity	NPD5903	Approved
0.6325	Remote Similarity	NPD5902	Approved
0.6325	Remote Similarity	NPD4897	Phase 2
0.6323	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD7944	Discontinued
0.6322	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD4334	Discontinued
0.6316	Remote Similarity	NPD7181	Phase 3
0.6316	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD4397	Phase 1
0.6311	Remote Similarity	NPD6261	Phase 3
0.6307	Remote Similarity	NPD3259	Approved
0.6302	Remote Similarity	NPD8466	Approved
0.6302	Remote Similarity	NPD8467	Approved
0.6302	Remote Similarity	NPD8465	Approved
0.6301	Remote Similarity	NPD5444	Phase 1
0.6298	Remote Similarity	NPD6733	Discontinued
0.6293	Remote Similarity	NPD648	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD3258	Approved
0.6284	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD7781	Approved
0.6281	Remote Similarity	NPD7780	Approved
0.628	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD8406	Clinical (unspecified phase)

Structure

CID249428 OpenBabel06191716052D 27 30 0 0 1 0 0 0 0 0999 V2000 0.8326 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3659 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7781 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.1756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7045 -1.5823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7781 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -0.8135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8271 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 1.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 1.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 0.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -1.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 7 1 1 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 22 1 6 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 1 0 0 0 15 18 1 0 0 0 0 15 25 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 6 0 0 0 18 26 1 0 0 0 0 18 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	56833859
ChEMBL	CHEMBL1922992
ZINC

Physicochemical Properties

Molecular Weight:	377.15
ALogP:	-2.1343
MLogP:	2.67
XLogP:	0.824
# Rotatable Bonds:	9
Polar Surface Area:	132.24
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	27

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