NPASS Natural Product

Natural Product: NPC475180

Natural Product ID:	NPC475180
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C37H41N3O12
Standard InCHIKey:	RMRBLWYMCVHEKE-QOVHPNHGSA-N
Standard InCHI:	InChI=1S/C37H41N3O12/c1-11-15(2)37(46)49-14-24-25-21(30(44)16(3)33(47-9)31(25)45)12-22-28-26-27(35(51-19(6)42)29(39(28)8)23(13-38)40(22)24)32(50-18(5)41)17(4)34(48-10)36(26)52-20(7)43/h11,22-24,28-29,35H,12,14H2,1-10H3/b15-11-/t22-,23-,24-,28-,29+,35-/m0/s1
Canonical SMILES:	N#C[C@@H]1N2[C@@H](COC(=O)/C(=CC)/C)C3=C(C[C@H]2[C@@H]2N([C@H]1[C@@H](OC(=O)C)c1c2c(OC(=O)C)c(c(c1OC(=O)C)C)OC)C)C(=O)C(=C(C3=O)OC)C
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
NPO32702	xestospongia sp.	Species	Petrosiidae	Eukaryota		Thailand		PMID[15217287]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3558	Cell Line	QG-56		IC50	=	1600	nM	11473410
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	630	nM	11473410

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 NPC475180 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	294
0.1-0.2	1361
0.2-0.3	3915
0.3-0.4	8309
0.4-0.5	5773
0.5-0.6	8796
0.6-0.7	2316
0.7-0.8	120
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9896	High Similarity	NPC473746
0.94	High Similarity	NPC44040
0.8947	High Similarity	NPC211215
0.8929	High Similarity	NPC473660
0.8341	Intermediate Similarity	NPC185031
0.75	Intermediate Similarity	NPC119818
0.75	Intermediate Similarity	NPC2173
0.75	Intermediate Similarity	NPC328700
0.75	Intermediate Similarity	NPC202771
0.7427	Intermediate Similarity	NPC47077
0.7427	Intermediate Similarity	NPC14507
0.7426	Intermediate Similarity	NPC293093
0.7421	Intermediate Similarity	NPC82056
0.7409	Intermediate Similarity	NPC38964
0.738	Intermediate Similarity	NPC316292
0.7364	Intermediate Similarity	NPC133864
0.7346	Intermediate Similarity	NPC204580
0.7323	Intermediate Similarity	NPC476569
0.7315	Intermediate Similarity	NPC314946
0.7311	Intermediate Similarity	NPC73020
0.7311	Intermediate Similarity	NPC14622
0.7311	Intermediate Similarity	NPC124302
0.7311	Intermediate Similarity	NPC83019
0.7311	Intermediate Similarity	NPC70290
0.7311	Intermediate Similarity	NPC215098
0.7311	Intermediate Similarity	NPC46744
0.7308	Intermediate Similarity	NPC208890
0.7295	Intermediate Similarity	NPC214629
0.7281	Intermediate Similarity	NPC315914
0.7277	Intermediate Similarity	NPC115284
0.7277	Intermediate Similarity	NPC10908
0.7277	Intermediate Similarity	NPC227060
0.7277	Intermediate Similarity	NPC76682
0.7277	Intermediate Similarity	NPC63646
0.7277	Intermediate Similarity	NPC198498
0.7277	Intermediate Similarity	NPC276890
0.7277	Intermediate Similarity	NPC317439
0.7277	Intermediate Similarity	NPC317145
0.7264	Intermediate Similarity	NPC66909
0.7256	Intermediate Similarity	NPC244191
0.7255	Intermediate Similarity	NPC241704
0.7246	Intermediate Similarity	NPC302275
0.7243	Intermediate Similarity	NPC72788
0.7243	Intermediate Similarity	NPC473786
0.7243	Intermediate Similarity	NPC120671
0.7243	Intermediate Similarity	NPC314100
0.7243	Intermediate Similarity	NPC226652
0.7241	Intermediate Similarity	NPC251580
0.7241	Intermediate Similarity	NPC129518
0.7241	Intermediate Similarity	NPC41376
0.7241	Intermediate Similarity	NPC12424
0.7238	Intermediate Similarity	NPC63152
0.7212	Intermediate Similarity	NPC302245
0.7212	Intermediate Similarity	NPC16357
0.7212	Intermediate Similarity	NPC95426
0.7209	Intermediate Similarity	NPC311781
0.7197	Intermediate Similarity	NPC131258
0.7192	Intermediate Similarity	NPC10871
0.7184	Intermediate Similarity	NPC32154
0.7177	Intermediate Similarity	NPC212237
0.7177	Intermediate Similarity	NPC139783
0.7177	Intermediate Similarity	NPC65312
0.7177	Intermediate Similarity	NPC116465
0.7176	Intermediate Similarity	NPC286135
0.7171	Intermediate Similarity	NPC35680
0.7143	Intermediate Similarity	NPC275680
0.7143	Intermediate Similarity	NPC22115
0.713	Intermediate Similarity	NPC151470
0.713	Intermediate Similarity	NPC64576
0.713	Intermediate Similarity	NPC201055
0.713	Intermediate Similarity	NPC254045
0.713	Intermediate Similarity	NPC316164
0.7115	Intermediate Similarity	NPC73492
0.7115	Intermediate Similarity	NPC299990
0.7109	Intermediate Similarity	NPC206900
0.7108	Intermediate Similarity	NPC227683
0.7101	Intermediate Similarity	NPC243454
0.7101	Intermediate Similarity	NPC475479
0.7079	Intermediate Similarity	NPC474858
0.7075	Intermediate Similarity	NPC473716
0.7075	Intermediate Similarity	NPC475597
0.7067	Intermediate Similarity	NPC239584
0.7067	Intermediate Similarity	NPC115906
0.7056	Intermediate Similarity	NPC477258
0.7048	Intermediate Similarity	NPC249996
0.7042	Intermediate Similarity	NPC94499
0.7041	Intermediate Similarity	NPC476579
0.7037	Intermediate Similarity	NPC267414
0.7033	Intermediate Similarity	NPC285931
0.7033	Intermediate Similarity	NPC8836
0.7033	Intermediate Similarity	NPC182052
0.7033	Intermediate Similarity	NPC7715
0.7033	Intermediate Similarity	NPC229373
0.7033	Intermediate Similarity	NPC311973
0.7033	Intermediate Similarity	NPC30779
0.7033	Intermediate Similarity	NPC223690
0.7033	Intermediate Similarity	NPC279228
0.7033	Intermediate Similarity	NPC239824
0.7033	Intermediate Similarity	NPC271013
0.7033	Intermediate Similarity	NPC217748
0.7033	Intermediate Similarity	NPC258657
0.7033	Intermediate Similarity	NPC104196
0.7033	Intermediate Similarity	NPC90998
0.7033	Intermediate Similarity	NPC328155
0.7033	Intermediate Similarity	NPC185639
0.7033	Intermediate Similarity	NPC290582
0.7033	Intermediate Similarity	NPC49075
0.7033	Intermediate Similarity	NPC181796
0.7033	Intermediate Similarity	NPC290005
0.7033	Intermediate Similarity	NPC222661
0.7033	Intermediate Similarity	NPC54654
0.7033	Intermediate Similarity	NPC15414
0.7033	Intermediate Similarity	NPC42663
0.7033	Intermediate Similarity	NPC251735
0.7019	Intermediate Similarity	NPC220961
0.7009	Intermediate Similarity	NPC478091
0.7009	Intermediate Similarity	NPC256124
0.7009	Intermediate Similarity	NPC473589
0.7009	Intermediate Similarity	NPC30182
0.7009	Intermediate Similarity	NPC478092
0.7009	Intermediate Similarity	NPC315253
0.7	Intermediate Similarity	NPC167116
0.7	Intermediate Similarity	NPC80472
0.7	Intermediate Similarity	NPC254441
0.7	Intermediate Similarity	NPC274716
0.699	Remote Similarity	NPC329992
0.6986	Remote Similarity	NPC286119
0.6986	Remote Similarity	NPC195538
0.6981	Remote Similarity	NPC166979
0.6981	Remote Similarity	NPC141440
0.6977	Remote Similarity	NPC174783
0.6968	Remote Similarity	NPC314596
0.6966	Remote Similarity	NPC476429
0.6963	Remote Similarity	NPC478093
0.6952	Remote Similarity	NPC476202
0.6948	Remote Similarity	NPC281581
0.6944	Remote Similarity	NPC279665
0.6944	Remote Similarity	NPC234318
0.6934	Remote Similarity	NPC162694
0.6934	Remote Similarity	NPC230098
0.6933	Remote Similarity	NPC476258
0.6933	Remote Similarity	NPC304837
0.6923	Remote Similarity	NPC222524
0.6916	Remote Similarity	NPC180210
0.6916	Remote Similarity	NPC314914
0.6916	Remote Similarity	NPC478046
0.6916	Remote Similarity	NPC478047
0.6916	Remote Similarity	NPC321226
0.6916	Remote Similarity	NPC328856
0.6915	Remote Similarity	NPC329640
0.6908	Remote Similarity	NPC152680
0.6908	Remote Similarity	NPC190783
0.6908	Remote Similarity	NPC232386
0.6901	Remote Similarity	NPC469437
0.69	Remote Similarity	NPC57512
0.69	Remote Similarity	NPC170101
0.6893	Remote Similarity	NPC474708
0.689	Remote Similarity	NPC329816
0.689	Remote Similarity	NPC309692
0.6886	Remote Similarity	NPC316368
0.6886	Remote Similarity	NPC284236
0.6884	Remote Similarity	NPC24260
0.6878	Remote Similarity	NPC284842
0.6872	Remote Similarity	NPC478048
0.6869	Remote Similarity	NPC274661
0.6869	Remote Similarity	NPC82457
0.6869	Remote Similarity	NPC48490
0.6869	Remote Similarity	NPC175890
0.6869	Remote Similarity	NPC11296
0.6864	Remote Similarity	NPC67346
0.6863	Remote Similarity	NPC24465
0.6849	Remote Similarity	NPC475654
0.6845	Remote Similarity	NPC475845
0.6837	Remote Similarity	NPC191132
0.6837	Remote Similarity	NPC60295
0.6834	Remote Similarity	NPC476580
0.6832	Remote Similarity	NPC106786
0.6829	Remote Similarity	NPC13916
0.6829	Remote Similarity	NPC264850
0.6825	Remote Similarity	NPC473562
0.6822	Remote Similarity	NPC237579
0.682	Remote Similarity	NPC33256
0.6814	Remote Similarity	NPC59567
0.6812	Remote Similarity	NPC75958
0.6805	Remote Similarity	NPC113455
0.6798	Remote Similarity	NPC475780
0.6798	Remote Similarity	NPC26353
0.6796	Remote Similarity	NPC57812
0.6796	Remote Similarity	NPC474324
0.679	Remote Similarity	NPC120239
0.6787	Remote Similarity	NPC140577
0.6787	Remote Similarity	NPC43069
0.6786	Remote Similarity	NPC232883
0.6784	Remote Similarity	NPC218575
0.678	Remote Similarity	NPC180306
0.6779	Remote Similarity	NPC149090
0.6779	Remote Similarity	NPC19520
0.6777	Remote Similarity	NPC244554
0.6776	Remote Similarity	NPC214116
0.6776	Remote Similarity	NPC477259

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475180 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	724
0.2-0.3	1308
0.3-0.4	2670
0.4-0.5	2596
0.5-0.6	1298
0.6-0.7	330
0.7-0.8	35
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
0.75	Intermediate Similarity	NPD5005	Approved
0.75	Intermediate Similarity	NPD5006	Approved
0.7327	Intermediate Similarity	NPD8156	Discontinued
0.7321	Intermediate Similarity	NPD7907	Approved
0.7311	Intermediate Similarity	NPD4420	Approved
0.7277	Intermediate Similarity	NPD8252	Approved
0.7277	Intermediate Similarity	NPD8099	Discontinued
0.7277	Intermediate Similarity	NPD8251	Approved
0.7264	Intermediate Similarity	NPD2973	Approved
0.7264	Intermediate Similarity	NPD2974	Approved
0.7264	Intermediate Similarity	NPD2975	Approved
0.7243	Intermediate Similarity	NPD4107	Approved
0.7241	Intermediate Similarity	NPD5312	Approved
0.7241	Intermediate Similarity	NPD5313	Approved
0.7209	Intermediate Similarity	NPD4482	Phase 3
0.7197	Intermediate Similarity	NPD8153	Approved
0.7197	Intermediate Similarity	NPD8152	Approved
0.7183	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD4580	Approved
0.715	Intermediate Similarity	NPD5677	Discontinued
0.7149	Intermediate Similarity	NPD5676	Approved
0.713	Intermediate Similarity	NPD3452	Approved
0.713	Intermediate Similarity	NPD2493	Approved
0.713	Intermediate Similarity	NPD3450	Approved
0.713	Intermediate Similarity	NPD2494	Approved
0.7116	Intermediate Similarity	NPD8285	Discontinued
0.7114	Intermediate Similarity	NPD6107	Approved
0.7082	Intermediate Similarity	NPD6625	Approved
0.7067	Intermediate Similarity	NPD2968	Approved
0.7067	Intermediate Similarity	NPD2971	Approved
0.7033	Intermediate Similarity	NPD8054	Approved
0.7033	Intermediate Similarity	NPD8053	Approved
0.7032	Intermediate Similarity	NPD4582	Approved
0.7032	Intermediate Similarity	NPD4583	Approved
0.7005	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD7048	Phase 3
0.6986	Remote Similarity	NPD4002	Approved
0.6986	Remote Similarity	NPD4004	Approved
0.6977	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD5242	Approved
0.6957	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3641	Approved
0.6939	Remote Similarity	NPD3640	Phase 3
0.6939	Remote Similarity	NPD3639	Approved
0.6937	Remote Similarity	NPD7701	Phase 2
0.693	Remote Similarity	NPD4111	Phase 1
0.693	Remote Similarity	NPD4665	Approved
0.6927	Remote Similarity	NPD4481	Phase 3
0.6866	Remote Similarity	NPD5353	Approved
0.6864	Remote Similarity	NPD3057	Approved
0.6857	Remote Similarity	NPD7549	Discontinued
0.6842	Remote Similarity	NPD5980	Discovery
0.6792	Remote Similarity	NPD6853	Approved
0.6792	Remote Similarity	NPD6851	Approved
0.6791	Remote Similarity	NPD2490	Approved
0.6791	Remote Similarity	NPD2488	Approved
0.6787	Remote Similarity	NPD2972	Approved
0.6787	Remote Similarity	NPD3533	Approved
0.6776	Remote Similarity	NPD7291	Discontinued
0.6776	Remote Similarity	NPD7906	Approved
0.6767	Remote Similarity	NPD6997	Phase 2
0.6752	Remote Similarity	NPD8491	Approved
0.6746	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6745	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4040	Phase 1
0.6724	Remote Similarity	NPD8366	Approved
0.6701	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.668	Remote Similarity	NPD8461	Discontinued
0.6667	Remote Similarity	NPD6788	Approved
0.6667	Remote Similarity	NPD4584	Approved
0.6667	Remote Similarity	NPD5711	Approved
0.6667	Remote Similarity	NPD7827	Phase 1
0.6667	Remote Similarity	NPD5710	Approved
0.6652	Remote Similarity	NPD8095	Phase 1
0.6652	Remote Similarity	NPD8320	Phase 1
0.6652	Remote Similarity	NPD8319	Approved
0.6637	Remote Similarity	NPD3448	Approved
0.6637	Remote Similarity	NPD2491	Approved
0.6636	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4773	Phase 2
0.6634	Remote Similarity	NPD4772	Phase 2
0.6623	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD7783	Phase 2
0.662	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD6297	Approved
0.66	Remote Similarity	NPD8492	Approved
0.6593	Remote Similarity	NPD7583	Approved
0.6593	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD5844	Phase 1
0.6587	Remote Similarity	NPD7956	Approved
0.6587	Remote Similarity	NPD7955	Approved
0.6582	Remote Similarity	NPD8469	Approved
0.6573	Remote Similarity	NPD8367	Approved
0.6569	Remote Similarity	NPD4585	Approved
0.6564	Remote Similarity	NPD7585	Approved
0.656	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6618	Phase 2
0.6552	Remote Similarity	NPD6386	Approved
0.6552	Remote Similarity	NPD8404	Phase 2
0.6552	Remote Similarity	NPD6385	Approved
0.6547	Remote Similarity	NPD5457	Discontinued
0.6533	Remote Similarity	NPD7696	Phase 3
0.6533	Remote Similarity	NPD7698	Approved
0.6533	Remote Similarity	NPD7697	Approved
0.6524	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD7047	Phase 3
0.6507	Remote Similarity	NPD7874	Approved
0.6507	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD6071	Discontinued
0.6502	Remote Similarity	NPD7811	Phase 3
0.6502	Remote Similarity	NPD7810	Phase 3
0.6496	Remote Similarity	NPD7708	Approved
0.6495	Remote Similarity	NPD7039	Approved
0.6495	Remote Similarity	NPD7038	Approved
0.6491	Remote Similarity	NPD4859	Phase 1
0.6488	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD2388	Discontinued
0.6471	Remote Similarity	NPD6873	Phase 2
0.6459	Remote Similarity	NPD7803	Approved
0.6455	Remote Similarity	NPD7296	Approved
0.6445	Remote Similarity	NPD2898	Approved
0.6439	Remote Similarity	NPD7298	Approved
0.6435	Remote Similarity	NPD7312	Approved
0.6435	Remote Similarity	NPD7310	Approved
0.6435	Remote Similarity	NPD7313	Approved
0.6435	Remote Similarity	NPD7311	Approved
0.6432	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD7871	Phase 2
0.6432	Remote Similarity	NPD7870	Phase 2
0.6429	Remote Similarity	NPD4166	Phase 2
0.6422	Remote Similarity	NPD4663	Approved
0.6418	Remote Similarity	NPD1424	Approved
0.6411	Remote Similarity	NPD5494	Approved
0.6408	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7309	Approved
0.6398	Remote Similarity	NPD2970	Approved
0.6398	Remote Similarity	NPD2969	Approved
0.6391	Remote Similarity	NPD8151	Discontinued
0.639	Remote Similarity	NPD5090	Approved
0.639	Remote Similarity	NPD5089	Approved
0.6389	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6388	Remote Similarity	NPD7497	Discontinued
0.6387	Remote Similarity	NPD3912	Discontinued
0.6379	Remote Similarity	NPD7922	Phase 1
0.6364	Remote Similarity	NPD5709	Phase 3
0.6364	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD4578	Approved
0.6359	Remote Similarity	NPD4577	Approved
0.6359	Remote Similarity	NPD7281	Phase 3
0.6359	Remote Similarity	NPD7280	Phase 3
0.6356	Remote Similarity	NPD2899	Discontinued
0.6351	Remote Similarity	NPD3051	Approved
0.6346	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD5564	Approved
0.6336	Remote Similarity	NPD7801	Approved
0.6335	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4666	Phase 3
0.6333	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6332	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6776	Approved
0.6327	Remote Similarity	NPD6779	Approved
0.6327	Remote Similarity	NPD6777	Approved
0.6327	Remote Similarity	NPD6781	Approved
0.6327	Remote Similarity	NPD6780	Approved
0.6327	Remote Similarity	NPD6782	Approved
0.6327	Remote Similarity	NPD6778	Approved
0.6323	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD6842	Approved
0.6318	Remote Similarity	NPD6843	Phase 3
0.6318	Remote Similarity	NPD7124	Phase 2
0.6318	Remote Similarity	NPD6841	Approved
0.6316	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD7435	Discontinued
0.6316	Remote Similarity	NPD7885	Phase 2
0.6316	Remote Similarity	NPD7886	Phase 2
0.6316	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD7700	Phase 2
0.6311	Remote Similarity	NPD5889	Approved
0.6311	Remote Similarity	NPD7699	Phase 2
0.6311	Remote Similarity	NPD5890	Approved
0.6305	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6305	Remote Similarity	NPD6090	Discontinued
0.6304	Remote Similarity	NPD7584	Approved
0.6298	Remote Similarity	NPD2563	Approved
0.6298	Remote Similarity	NPD5978	Approved
0.6298	Remote Similarity	NPD2560	Approved
0.6298	Remote Similarity	NPD5977	Approved
0.6293	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD27	Approved
0.6291	Remote Similarity	NPD2489	Approved
0.6288	Remote Similarity	NPD6644	Discontinued
0.6284	Remote Similarity	NPD4078	Clinical (unspecified phase)

Structure

NPC475180 OpenBabel07101719522D 52 56 0 0 1 0 0 0 0 0999 V2000 5.1243 -4.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -6.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -3.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 -2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 1.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -5.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -1.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7942 -2.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5262 -2.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3923 -2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0718 -2.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -4.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -2.4959 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.8272 -1.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -3.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -3.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -5.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -2.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 1.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -4.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 39 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 38 3 0 0 0 0 14 24 1 0 0 0 0 14 49 1 0 0 0 0 15 37 1 0 0 0 0 16 30 1 0 0 0 0 16 33 2 0 0 0 0 17 32 2 0 0 0 0 17 34 1 0 0 0 0 18 41 2 0 0 0 0 18 50 1 0 0 0 0 19 42 2 0 0 0 0 19 51 1 0 0 0 0 20 43 2 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 6 0 0 0 23 29 1 0 0 0 0 23 40 1 1 0 0 0 24 25 1 0 0 0 0 24 40 1 6 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 35 1 0 0 0 0 28 26 1 6 0 0 0 28 39 1 0 0 0 0 29 35 1 0 0 0 0 29 39 1 1 0 0 0 30 44 2 0 0 0 0 31 33 1 0 0 0 0 31 45 2 0 0 0 0 32 50 1 0 0 0 0 33 47 1 0 0 0 0 34 36 2 0 0 0 0 34 48 1 0 0 0 0 35 51 1 1 0 0 0 36 52 1 0 0 0 0 37 46 2 0 0 0 0 37 49 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11377581
ChEMBL	CHEMBL500334
ZINC

Physicochemical Properties

Molecular Weight:	719.27
ALogP:	1.4021
MLogP:	3.88
XLogP:	1.225
# Rotatable Bonds:	22
Polar Surface Area:	188.07
# H-Bond Aceptor:	12
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	52

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