NPASS Natural Product

Natural Product: NPC25565

Natural Product ID:	NPC25565
Common Name:	(3S,6S,9S,12S)-3-Benzyl-6,9,12-Tri-Sec-Butyl-1,4,7,10-Tetraazacyclododecane-2,5,8,11-Tetraone
IUPAC Name:	(3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Synonyms:
Molecular Formula:	C27H42N4O4
Standard InCHIKey:	ZRUGSOVQAHAWHC-GSLJADNHSA-N
Standard InCHI:	InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1
Canonical SMILES:	CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C1O)Cc1ccccc1)O)[C@H](CC)C)[C@H](CC)C)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
NPO33240	nonomuraea sp. ta-0426	Species	Streptosporangiaceae	Bacteria				PMID[19013063]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	1
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1125	Cell Line	T98G	Homo sapiens	IC50	=	21.2	nM	PubChem BioAssay data set
NPT6623	Individual Protein	Galanin receptor 1	Rattus norvegicus	IC50	=	29.6	nM	16124779
NPT6505	Individual Protein	Galanin receptor 2	Rattus norvegicus	IC50	=	226	nM	25682561

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 NPC25565 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	66
0.1-0.2	518
0.2-0.3	2793
0.3-0.4	12967
0.4-0.5	11273
0.5-0.6	2608
0.6-0.7	516
0.7-0.8	109
0.8-0.85	18
0.85-0.9	13
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9889	High Similarity	NPC473501
0.9889	High Similarity	NPC475439
0.9271	High Similarity	NPC224610
0.9271	High Similarity	NPC113326
0.9271	High Similarity	NPC194390
0.9271	High Similarity	NPC88267
0.9239	High Similarity	NPC161972
0.9239	High Similarity	NPC303045
0.8913	High Similarity	NPC226438
0.8842	High Similarity	NPC311242
0.8804	High Similarity	NPC159178
0.8804	High Similarity	NPC78041
0.8804	High Similarity	NPC121872
0.8804	High Similarity	NPC471307
0.8804	High Similarity	NPC141139
0.8804	High Similarity	NPC209764
0.8804	High Similarity	NPC74936
0.8696	High Similarity	NPC470877
0.8632	High Similarity	NPC58674
0.8558	High Similarity	NPC474584
0.8526	High Similarity	NPC471309
0.8478	Intermediate Similarity	NPC471638
0.8404	Intermediate Similarity	NPC172128
0.8404	Intermediate Similarity	NPC316108
0.8333	Intermediate Similarity	NPC327481
0.8318	Intermediate Similarity	NPC317254
0.8241	Intermediate Similarity	NPC470544
0.8191	Intermediate Similarity	NPC12429
0.8165	Intermediate Similarity	NPC470545
0.8165	Intermediate Similarity	NPC169328
0.8165	Intermediate Similarity	NPC254088
0.8125	Intermediate Similarity	NPC245259
0.81	Intermediate Similarity	NPC12730
0.8091	Intermediate Similarity	NPC470546
0.8091	Intermediate Similarity	NPC237420
0.8091	Intermediate Similarity	NPC310467
0.8039	Intermediate Similarity	NPC471317
0.8018	Intermediate Similarity	NPC283760
0.8	Intermediate Similarity	NPC325441
0.7963	Intermediate Similarity	NPC276949
0.7963	Intermediate Similarity	NPC35850
0.7946	Intermediate Similarity	NPC476990
0.7946	Intermediate Similarity	NPC478015
0.7946	Intermediate Similarity	NPC477061
0.7946	Intermediate Similarity	NPC478016
0.7946	Intermediate Similarity	NPC45777
0.7946	Intermediate Similarity	NPC478014
0.789	Intermediate Similarity	NPC33742
0.7885	Intermediate Similarity	NPC211551
0.7876	Intermediate Similarity	NPC202521
0.7864	Intermediate Similarity	NPC202613
0.7864	Intermediate Similarity	NPC164859
0.7864	Intermediate Similarity	NPC471310
0.785	Intermediate Similarity	NPC319579
0.7835	Intermediate Similarity	NPC258627
0.7807	Intermediate Similarity	NPC252878
0.7778	Intermediate Similarity	NPC329011
0.7768	Intermediate Similarity	NPC314992
0.7748	Intermediate Similarity	NPC2265
0.7742	Intermediate Similarity	NPC14326
0.7739	Intermediate Similarity	NPC46427
0.7739	Intermediate Similarity	NPC6975
0.7727	Intermediate Similarity	NPC118202
0.7723	Intermediate Similarity	NPC33168
0.7708	Intermediate Similarity	NPC473031
0.7706	Intermediate Similarity	NPC273814
0.7685	Intermediate Similarity	NPC474149
0.7684	Intermediate Similarity	NPC3210
0.767	Intermediate Similarity	NPC469457
0.7658	Intermediate Similarity	NPC197470
0.7632	Intermediate Similarity	NPC200964
0.7607	Intermediate Similarity	NPC47667
0.7607	Intermediate Similarity	NPC101719
0.7604	Intermediate Similarity	NPC203076
0.7593	Intermediate Similarity	NPC258056
0.7589	Intermediate Similarity	NPC239357
0.7565	Intermediate Similarity	NPC71684
0.7542	Intermediate Similarity	NPC477937
0.7527	Intermediate Similarity	NPC192623
0.7522	Intermediate Similarity	NPC311737
0.7522	Intermediate Similarity	NPC38458
0.7521	Intermediate Similarity	NPC222466
0.7521	Intermediate Similarity	NPC22746
0.7479	Intermediate Similarity	NPC319766
0.7478	Intermediate Similarity	NPC190663
0.7477	Intermediate Similarity	NPC231705
0.7477	Intermediate Similarity	NPC474544
0.7477	Intermediate Similarity	NPC1986
0.7436	Intermediate Similarity	NPC35996
0.7434	Intermediate Similarity	NPC82963
0.7417	Intermediate Similarity	NPC473322
0.7407	Intermediate Similarity	NPC142297
0.7355	Intermediate Similarity	NPC300315
0.735	Intermediate Similarity	NPC160493
0.7347	Intermediate Similarity	NPC198747
0.7345	Intermediate Similarity	NPC188010
0.7333	Intermediate Similarity	NPC228400
0.7333	Intermediate Similarity	NPC214200
0.7328	Intermediate Similarity	NPC80150
0.7327	Intermediate Similarity	NPC265521
0.7315	Intermediate Similarity	NPC191215
0.7315	Intermediate Similarity	NPC274089
0.7295	Intermediate Similarity	NPC255447
0.7295	Intermediate Similarity	NPC130309
0.7273	Intermediate Similarity	NPC111428
0.7257	Intermediate Similarity	NPC471318
0.7236	Intermediate Similarity	NPC326966
0.7212	Intermediate Similarity	NPC293628
0.7212	Intermediate Similarity	NPC10781
0.7212	Intermediate Similarity	NPC122493
0.7203	Intermediate Similarity	NPC474862
0.7196	Intermediate Similarity	NPC178902
0.7179	Intermediate Similarity	NPC476183
0.7177	Intermediate Similarity	NPC287401
0.7167	Intermediate Similarity	NPC4974
0.7143	Intermediate Similarity	NPC290515
0.7143	Intermediate Similarity	NPC303611
0.7143	Intermediate Similarity	NPC164514
0.7143	Intermediate Similarity	NPC108606
0.7143	Intermediate Similarity	NPC322598
0.7143	Intermediate Similarity	NPC472415
0.7143	Intermediate Similarity	NPC226096
0.7119	Intermediate Similarity	NPC476281
0.7119	Intermediate Similarity	NPC476184
0.7115	Intermediate Similarity	NPC3371
0.7113	Intermediate Similarity	NPC477770
0.7103	Intermediate Similarity	NPC318154
0.7097	Intermediate Similarity	NPC246913
0.7087	Intermediate Similarity	NPC476483
0.7083	Intermediate Similarity	NPC476260
0.7083	Intermediate Similarity	NPC476241
0.7073	Intermediate Similarity	NPC200589
0.7064	Intermediate Similarity	NPC67043
0.7063	Intermediate Similarity	NPC314835
0.7048	Intermediate Similarity	NPC324569
0.7027	Intermediate Similarity	NPC24101
0.7027	Intermediate Similarity	NPC96224
0.7025	Intermediate Similarity	NPC476125
0.7025	Intermediate Similarity	NPC476179
0.7025	Intermediate Similarity	NPC472414
0.7008	Intermediate Similarity	NPC6570
0.7008	Intermediate Similarity	NPC68865
0.7008	Intermediate Similarity	NPC471264
0.7008	Intermediate Similarity	NPC471265
0.7	Intermediate Similarity	NPC130898
0.7	Intermediate Similarity	NPC474804
0.7	Intermediate Similarity	NPC476278
0.7	Intermediate Similarity	NPC474973
0.6992	Remote Similarity	NPC296712
0.699	Remote Similarity	NPC323164
0.6984	Remote Similarity	NPC248283
0.6983	Remote Similarity	NPC14672
0.6983	Remote Similarity	NPC315276
0.6983	Remote Similarity	NPC285926
0.6972	Remote Similarity	NPC150254
0.6972	Remote Similarity	NPC147000
0.6972	Remote Similarity	NPC304761
0.6972	Remote Similarity	NPC226778
0.6967	Remote Similarity	NPC278097
0.696	Remote Similarity	NPC246079
0.6957	Remote Similarity	NPC244738
0.6953	Remote Similarity	NPC132636
0.6952	Remote Similarity	NPC471320
0.6952	Remote Similarity	NPC471319
0.6949	Remote Similarity	NPC319950
0.6935	Remote Similarity	NPC478147
0.6917	Remote Similarity	NPC109151
0.6909	Remote Similarity	NPC143516
0.6907	Remote Similarity	NPC231986
0.6905	Remote Similarity	NPC244866
0.6899	Remote Similarity	NPC163392
0.6899	Remote Similarity	NPC476259
0.6899	Remote Similarity	NPC239762
0.6891	Remote Similarity	NPC160120
0.6891	Remote Similarity	NPC289330
0.6891	Remote Similarity	NPC17388
0.6891	Remote Similarity	NPC53596
0.6891	Remote Similarity	NPC471308
0.6882	Remote Similarity	NPC122327
0.6882	Remote Similarity	NPC113000
0.6882	Remote Similarity	NPC112609
0.6881	Remote Similarity	NPC178681
0.6875	Remote Similarity	NPC127741
0.6875	Remote Similarity	NPC64205
0.6875	Remote Similarity	NPC153690
0.6857	Remote Similarity	NPC20142
0.6857	Remote Similarity	NPC215351
0.6855	Remote Similarity	NPC295478
0.6855	Remote Similarity	NPC71271
0.6855	Remote Similarity	NPC472413
0.685	Remote Similarity	NPC141050
0.685	Remote Similarity	NPC267237
0.6848	Remote Similarity	NPC208302
0.6846	Remote Similarity	NPC263493
0.6846	Remote Similarity	NPC168113
0.6846	Remote Similarity	NPC269398
0.6846	Remote Similarity	NPC469426
0.6846	Remote Similarity	NPC469427
0.6846	Remote Similarity	NPC476989
0.6846	Remote Similarity	NPC197921

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC25565 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	89
0.1-0.2	309
0.2-0.3	797
0.3-0.4	2023
0.4-0.5	3463
0.5-0.6	1780
0.6-0.7	593
0.7-0.8	96
0.8-0.85	7
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9158	High Similarity	NPD4760	Clinical (unspecified phase)
0.9022	High Similarity	NPD6690	Approved
0.8817	High Similarity	NPD1812	Approved
0.8817	High Similarity	NPD1814	Approved
0.8438	Intermediate Similarity	NPD4814	Discontinued
0.8144	Intermediate Similarity	NPD1080	Approved
0.8077	Intermediate Similarity	NPD6038	Clinical (unspecified phase)
0.8019	Intermediate Similarity	NPD3643	Approved
0.8019	Intermediate Similarity	NPD3644	Approved
0.8019	Intermediate Similarity	NPD3642	Approved
0.8	Intermediate Similarity	NPD6360	Discontinued
0.7946	Intermediate Similarity	NPD7342	Discontinued
0.7778	Intermediate Similarity	NPD3651	Discontinued
0.7768	Intermediate Similarity	NPD2218	Phase 2
0.7768	Intermediate Similarity	NPD2217	Approved
0.7755	Intermediate Similarity	NPD530	Approved
0.7723	Intermediate Similarity	NPD2487	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD5717	Approved
0.7714	Intermediate Similarity	NPD1040	Phase 2
0.7708	Intermediate Similarity	NPD9538	Approved
0.77	Intermediate Similarity	NPD1081	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7522	Discontinued
0.7658	Intermediate Similarity	NPD1348	Approved
0.7629	Intermediate Similarity	NPD1101	Approved
0.7624	Intermediate Similarity	NPD2507	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD2895	Discontinued
0.757	Intermediate Similarity	NPD6406	Approved
0.7547	Intermediate Similarity	NPD999	Phase 2
0.75	Intermediate Similarity	NPD752	Approved
0.75	Intermediate Similarity	NPD7508	Discontinued
0.7458	Intermediate Similarity	NPD5367	Discontinued
0.7436	Intermediate Similarity	NPD5702	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD5108	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD4119	Approved
0.7429	Intermediate Similarity	NPD5716	Approved
0.7426	Intermediate Similarity	NPD3719	Approved
0.7426	Intermediate Similarity	NPD3718	Approved
0.7404	Intermediate Similarity	NPD1067	Discontinued
0.7391	Intermediate Similarity	NPD4504	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD5981	Approved
0.7387	Intermediate Similarity	NPD3066	Phase 2
0.7387	Intermediate Similarity	NPD4165	Phase 2
0.7373	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD1542	Approved
0.7347	Intermediate Similarity	NPD187	Approved
0.7339	Intermediate Similarity	NPD2679	Approved
0.7339	Intermediate Similarity	NPD2678	Approved
0.7333	Intermediate Similarity	NPD7451	Discontinued
0.7321	Intermediate Similarity	NPD2658	Approved
0.7321	Intermediate Similarity	NPD3150	Approved
0.7321	Intermediate Similarity	NPD3148	Approved
0.7321	Intermediate Similarity	NPD2659	Approved
0.7321	Intermediate Similarity	NPD3147	Approved
0.7321	Intermediate Similarity	NPD3149	Approved
0.7304	Intermediate Similarity	NPD6093	Discontinued
0.7273	Intermediate Similarity	NPD7828	Discontinued
0.7265	Intermediate Similarity	NPD2956	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD854	Approved
0.7264	Intermediate Similarity	NPD855	Approved
0.7264	Intermediate Similarity	NPD1540	Approved
0.7255	Intermediate Similarity	NPD1409	Phase 3
0.7255	Intermediate Similarity	NPD720	Approved
0.7255	Intermediate Similarity	NPD1066	Discontinued
0.7255	Intermediate Similarity	NPD719	Approved
0.7232	Intermediate Similarity	NPD1762	Approved
0.7232	Intermediate Similarity	NPD1764	Approved
0.7222	Intermediate Similarity	NPD563	Approved
0.7222	Intermediate Similarity	NPD564	Approved
0.7213	Intermediate Similarity	NPD6359	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD9566	Approved
0.7177	Intermediate Similarity	NPD8118	Discontinued
0.7177	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1275	Phase 2
0.7167	Intermediate Similarity	NPD6325	Discontinued
0.7154	Intermediate Similarity	NPD6919	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD9609	Approved
0.7143	Intermediate Similarity	NPD9611	Approved
0.7143	Intermediate Similarity	NPD4117	Approved
0.7143	Intermediate Similarity	NPD9612	Approved
0.713	Intermediate Similarity	NPD3123	Discovery
0.713	Intermediate Similarity	NPD179	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8265	Approved
0.7107	Intermediate Similarity	NPD6302	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD4719	Phase 2
0.7103	Intermediate Similarity	NPD4817	Approved
0.7103	Intermediate Similarity	NPD4818	Approved
0.7097	Intermediate Similarity	NPD7908	Discontinued
0.7094	Intermediate Similarity	NPD4209	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD1394	Approved
0.7083	Intermediate Similarity	NPD472	Approved
0.7073	Intermediate Similarity	NPD4125	Approved
0.7064	Intermediate Similarity	NPD1018	Approved
0.7054	Intermediate Similarity	NPD4253	Approved
0.7054	Intermediate Similarity	NPD2583	Phase 2
0.7054	Intermediate Similarity	NPD4254	Approved
0.7049	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD1875	Phase 1
0.7048	Intermediate Similarity	NPD528	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD2244	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7344	Phase 1
0.7019	Intermediate Similarity	NPD7343	Discovery
0.7016	Intermediate Similarity	NPD4738	Phase 2
0.7016	Intermediate Similarity	NPD3136	Phase 2
0.7008	Intermediate Similarity	NPD8172	Phase 2
0.7008	Intermediate Similarity	NPD8173	Phase 2
0.7	Intermediate Similarity	NPD6624	Discontinued
0.7	Intermediate Similarity	NPD2584	Suspended
0.699	Remote Similarity	NPD159	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD8416	Discontinued
0.6972	Remote Similarity	NPD10	Approved
0.6972	Remote Similarity	NPD311	Approved
0.6972	Remote Similarity	NPD310	Approved
0.6972	Remote Similarity	NPD315	Approved
0.6972	Remote Similarity	NPD3407	Phase 3
0.6972	Remote Similarity	NPD314	Approved
0.6972	Remote Similarity	NPD309	Approved
0.6967	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD1107	Approved
0.6964	Remote Similarity	NPD1108	Approved
0.696	Remote Similarity	NPD8011	Discontinued
0.6957	Remote Similarity	NPD9728	Phase 1
0.6949	Remote Similarity	NPD2210	Approved
0.6949	Remote Similarity	NPD2212	Approved
0.6944	Remote Similarity	NPD1417	Approved
0.6944	Remote Similarity	NPD1736	Approved
0.6944	Remote Similarity	NPD1735	Approved
0.6944	Remote Similarity	NPD1737	Approved
0.6944	Remote Similarity	NPD1419	Approved
0.6937	Remote Similarity	NPD2243	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD8643	Discontinued
0.6923	Remote Similarity	NPD1359	Approved
0.6916	Remote Similarity	NPD9712	Approved
0.6911	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD3035	Approved
0.6899	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4032	Approved
0.6897	Remote Similarity	NPD4031	Approved
0.6897	Remote Similarity	NPD2622	Approved
0.6882	Remote Similarity	NPD9593	Approved
0.6882	Remote Similarity	NPD80	Approved
0.6882	Remote Similarity	NPD9589	Approved
0.6882	Remote Similarity	NPD9590	Approved
0.6882	Remote Similarity	NPD9591	Approved
0.6882	Remote Similarity	NPD9594	Approved
0.6882	Remote Similarity	NPD9592	Approved
0.6882	Remote Similarity	NPD9588	Approved
0.6875	Remote Similarity	NPD1053	Approved
0.6875	Remote Similarity	NPD1051	Approved
0.6875	Remote Similarity	NPD1052	Approved
0.687	Remote Similarity	NPD23	Approved
0.6864	Remote Similarity	NPD4479	Discontinued
0.6855	Remote Similarity	NPD4895	Clinical (unspecified phase)
0.685	Remote Similarity	NPD5323	Approved
0.6837	Remote Similarity	NPD4170	Approved
0.6837	Remote Similarity	NPD4169	Approved
0.6837	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD253	Approved
0.6822	Remote Similarity	NPD9711	Approved
0.6822	Remote Similarity	NPD9710	Approved
0.6822	Remote Similarity	NPD8154	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD1724	Approved
0.6804	Remote Similarity	NPD5372	Approved
0.6804	Remote Similarity	NPD5371	Approved
0.68	Remote Similarity	NPD2208	Approved
0.68	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.68	Remote Similarity	NPD2205	Approved
0.6794	Remote Similarity	NPD8076	Discontinued
0.6777	Remote Similarity	NPD2173	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD7462	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD296	Approved
0.6771	Remote Similarity	NPD295	Approved
0.6771	Remote Similarity	NPD293	Approved
0.6769	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD531	Approved
0.6748	Remote Similarity	NPD3098	Discontinued
0.6733	Remote Similarity	NPD5252	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1415	Approved
0.6727	Remote Similarity	NPD3681	Approved
0.6727	Remote Similarity	NPD3682	Approved
0.6727	Remote Similarity	NPD3680	Approved
0.6727	Remote Similarity	NPD4229	Approved
0.6727	Remote Similarity	NPD5103	Approved
0.6727	Remote Similarity	NPD3683	Approved
0.6727	Remote Similarity	NPD4231	Approved
0.6724	Remote Similarity	NPD1681	Approved
0.6724	Remote Similarity	NPD1682	Approved
0.6724	Remote Similarity	NPD6854	Phase 3
0.6724	Remote Similarity	NPD1680	Approved
0.6721	Remote Similarity	NPD5335	Discontinued
0.672	Remote Similarity	NPD3626	Phase 3
0.6719	Remote Similarity	NPD4791	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD7450	Phase 2
0.67	Remote Similarity	NPD2538	Approved
0.67	Remote Similarity	NPD785	Approved
0.67	Remote Similarity	NPD2539	Approved
0.6699	Remote Similarity	NPD5347	Phase 2
0.6699	Remote Similarity	NPD5346	Phase 2
0.6696	Remote Similarity	NPD7130	Phase 3

Structure

NPC25565 OpenBabel07101718282D 35 36 0 0 1 0 0 0 0 0999 V2000 2.4836 2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 -6.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -5.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2588 -4.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3320 -1.1072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0391 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -3.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.2321 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 2.3660 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.7321 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 -1.3660 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 4 1 1 0 0 0 17 5 1 6 0 0 0 18 6 1 6 0 0 0 20 15 1 1 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 16 1 1 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 17 1 1 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 18 1 1 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 3 0 0 0 24 32 1 0 0 0 0 25 28 2 3 0 0 0 25 33 1 0 0 0 0 26 31 2 3 0 0 0 26 34 1 0 0 0 0 27 30 2 3 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44572036
ChEMBL	CHEMBL514318
ZINC

Physicochemical Properties

Molecular Weight:	486.32
ALogP:	-1.2023
MLogP:	3.55
XLogP:	6.449
# Rotatable Bonds:	18
Polar Surface Area:	130.36
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	35

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