NPASS Natural Product

Natural Product: NPC317107

Natural Product ID:	NPC317107
Common Name:	Xylarenone D
IUPAC Name:	[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
Synonyms:	Xylarenone D
Molecular Formula:	C26H40O7
Standard InCHIKey:	CDUXJTBXTOQGFF-GKKXYILRSA-N
Standard InCHI:	InChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1
Canonical SMILES:	CCC(CC(CC(C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@]1([C@@H]2O1)C(=C)CO)C)C)(CO)O)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
NPO30643	Endophytic fungi	NA	NA	NA				PMID[21510613]

Biological Activity

Activity Type	# Activity
IC50	5
Others	5

Activity Type	# Activity
Individual Protein	5
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	115000	nM	21510613
NPT620	Individual Protein	Subtilisin/kexin type 7	Homo sapiens	Inhibition	<	10	%	21510613
NPT1634	Individual Protein	Myeloperoxidase	Homo sapiens	IC50	>	100000	nM	24588269
NPT2	Others	Unspecified		IC50	>	100000	nM	24588269
NPT2	Others	Unspecified		Activity	>	98	%	24588269
NPT2	Others	Unspecified		IC50	=	5730	nM	24588269

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 NPC317107 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	174
0.1-0.2	855
0.2-0.3	2575
0.3-0.4	4195
0.4-0.5	8718
0.5-0.6	6771
0.6-0.7	4692
0.7-0.8	2638
0.8-0.85	225
0.85-0.9	42
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9903	High Similarity	NPC317687
0.9706	High Similarity	NPC322903
0.9118	High Similarity	NPC207885
0.9057	High Similarity	NPC87335
0.8962	High Similarity	NPC151393
0.8932	High Similarity	NPC112613
0.8796	High Similarity	NPC115257
0.8796	High Similarity	NPC161816
0.8762	High Similarity	NPC99266
0.8738	High Similarity	NPC264378
0.8727	High Similarity	NPC159333
0.8704	High Similarity	NPC475922
0.8684	High Similarity	NPC67569
0.8667	High Similarity	NPC478176
0.8667	High Similarity	NPC137430
0.8667	High Similarity	NPC39996
0.8641	High Similarity	NPC471916
0.8636	High Similarity	NPC473877
0.8611	High Similarity	NPC14862
0.8611	High Similarity	NPC472439
0.8611	High Similarity	NPC469916
0.8611	High Similarity	NPC233379
0.8611	High Similarity	NPC474664
0.8609	High Similarity	NPC470265
0.8609	High Similarity	NPC23786
0.8585	High Similarity	NPC8196
0.8585	High Similarity	NPC159533
0.8571	High Similarity	NPC97435
0.8571	High Similarity	NPC270478
0.8559	High Similarity	NPC477126
0.8544	High Similarity	NPC94337
0.8534	High Similarity	NPC67251
0.8534	High Similarity	NPC469789
0.8532	High Similarity	NPC15218
0.8519	High Similarity	NPC324327
0.8519	High Similarity	NPC187435
0.8519	High Similarity	NPC72813
0.8519	High Similarity	NPC326994
0.8519	High Similarity	NPC474421
0.8519	High Similarity	NPC266514
0.8519	High Similarity	NPC143609
0.8519	High Similarity	NPC67321
0.8519	High Similarity	NPC194620
0.8505	High Similarity	NPC296950
0.8505	High Similarity	NPC146731
0.85	High Similarity	NPC476193
0.8496	Intermediate Similarity	NPC469684
0.8468	Intermediate Similarity	NPC269530
0.8462	Intermediate Similarity	NPC470922
0.8462	Intermediate Similarity	NPC476729
0.8455	Intermediate Similarity	NPC5103
0.844	Intermediate Similarity	NPC169888
0.844	Intermediate Similarity	NPC55972
0.844	Intermediate Similarity	NPC327286
0.8426	Intermediate Similarity	NPC16313
0.8426	Intermediate Similarity	NPC475802
0.8426	Intermediate Similarity	NPC111952
0.8426	Intermediate Similarity	NPC9303
0.8421	Intermediate Similarity	NPC709
0.8421	Intermediate Similarity	NPC50774
0.8421	Intermediate Similarity	NPC251310
0.8421	Intermediate Similarity	NPC186525
0.8411	Intermediate Similarity	NPC131366
0.8407	Intermediate Similarity	NPC474333
0.8393	Intermediate Similarity	NPC469496
0.8393	Intermediate Similarity	NPC469463
0.8393	Intermediate Similarity	NPC469454
0.839	Intermediate Similarity	NPC293112
0.8381	Intermediate Similarity	NPC222303
0.8378	Intermediate Similarity	NPC324683
0.8376	Intermediate Similarity	NPC265557
0.8376	Intermediate Similarity	NPC120724
0.8376	Intermediate Similarity	NPC105926
0.8376	Intermediate Similarity	NPC91693
0.8376	Intermediate Similarity	NPC18945
0.8364	Intermediate Similarity	NPC42662
0.8349	Intermediate Similarity	NPC112780
0.8333	Intermediate Similarity	NPC53396
0.8333	Intermediate Similarity	NPC220964
0.8333	Intermediate Similarity	NPC476713
0.8333	Intermediate Similarity	NPC258532
0.8333	Intermediate Similarity	NPC140055
0.8333	Intermediate Similarity	NPC312824
0.8333	Intermediate Similarity	NPC286528
0.8333	Intermediate Similarity	NPC470492
0.8333	Intermediate Similarity	NPC475676
0.8333	Intermediate Similarity	NPC470493
0.8333	Intermediate Similarity	NPC296822
0.8333	Intermediate Similarity	NPC98249
0.8333	Intermediate Similarity	NPC167606
0.8333	Intermediate Similarity	NPC476712
0.8333	Intermediate Similarity	NPC183580
0.8333	Intermediate Similarity	NPC20302
0.8305	Intermediate Similarity	NPC172154
0.8305	Intermediate Similarity	NPC8369
0.8305	Intermediate Similarity	NPC8374
0.8305	Intermediate Similarity	NPC24651
0.8305	Intermediate Similarity	NPC81736
0.8291	Intermediate Similarity	NPC312833
0.8288	Intermediate Similarity	NPC235014
0.8286	Intermediate Similarity	NPC205143
0.8276	Intermediate Similarity	NPC474370
0.8273	Intermediate Similarity	NPC476479
0.8273	Intermediate Similarity	NPC306265
0.8273	Intermediate Similarity	NPC94377
0.8273	Intermediate Similarity	NPC264819
0.8261	Intermediate Similarity	NPC475130
0.8261	Intermediate Similarity	NPC474286
0.8261	Intermediate Similarity	NPC284707
0.8261	Intermediate Similarity	NPC240509
0.825	Intermediate Similarity	NPC476859
0.8246	Intermediate Similarity	NPC476710
0.8246	Intermediate Similarity	NPC476711
0.8241	Intermediate Similarity	NPC474166
0.8241	Intermediate Similarity	NPC4620
0.8241	Intermediate Similarity	NPC19239
0.8241	Intermediate Similarity	NPC118902
0.8241	Intermediate Similarity	NPC69171
0.8241	Intermediate Similarity	NPC104161
0.8241	Intermediate Similarity	NPC474165
0.8241	Intermediate Similarity	NPC472755
0.8241	Intermediate Similarity	NPC469980
0.823	Intermediate Similarity	NPC471204
0.8224	Intermediate Similarity	NPC474339
0.8224	Intermediate Similarity	NPC164598
0.8224	Intermediate Similarity	NPC472753
0.822	Intermediate Similarity	NPC472399
0.822	Intermediate Similarity	NPC11895
0.8214	Intermediate Similarity	NPC304180
0.8214	Intermediate Similarity	NPC179798
0.8205	Intermediate Similarity	NPC470779
0.819	Intermediate Similarity	NPC202833
0.819	Intermediate Similarity	NPC264954
0.8182	Intermediate Similarity	NPC474716
0.8182	Intermediate Similarity	NPC476854
0.8182	Intermediate Similarity	NPC475587
0.8182	Intermediate Similarity	NPC473593
0.8182	Intermediate Similarity	NPC475510
0.8182	Intermediate Similarity	NPC476851
0.8174	Intermediate Similarity	NPC58662
0.8174	Intermediate Similarity	NPC473590
0.8174	Intermediate Similarity	NPC243065
0.8167	Intermediate Similarity	NPC473253
0.8165	Intermediate Similarity	NPC472756
0.8151	Intermediate Similarity	NPC473709
0.8151	Intermediate Similarity	NPC473919
0.8148	Intermediate Similarity	NPC476081
0.8148	Intermediate Similarity	NPC295791
0.8148	Intermediate Similarity	NPC183571
0.8148	Intermediate Similarity	NPC472754
0.8142	Intermediate Similarity	NPC42658
0.8142	Intermediate Similarity	NPC236217
0.8142	Intermediate Similarity	NPC476801
0.8136	Intermediate Similarity	NPC153700
0.8136	Intermediate Similarity	NPC170538
0.8136	Intermediate Similarity	NPC88326
0.8136	Intermediate Similarity	NPC269642
0.813	Intermediate Similarity	NPC469673
0.813	Intermediate Similarity	NPC58029
0.8125	Intermediate Similarity	NPC89408
0.812	Intermediate Similarity	NPC268530
0.812	Intermediate Similarity	NPC107338
0.812	Intermediate Similarity	NPC157252
0.812	Intermediate Similarity	NPC471126
0.812	Intermediate Similarity	NPC471128
0.812	Intermediate Similarity	NPC109607
0.812	Intermediate Similarity	NPC154491
0.812	Intermediate Similarity	NPC145182
0.8115	Intermediate Similarity	NPC241935
0.8115	Intermediate Similarity	NPC476852
0.8115	Intermediate Similarity	NPC220757
0.8115	Intermediate Similarity	NPC279478
0.8115	Intermediate Similarity	NPC476855
0.8115	Intermediate Similarity	NPC196921
0.8113	Intermediate Similarity	NPC287668
0.8108	Intermediate Similarity	NPC473939
0.8108	Intermediate Similarity	NPC473595
0.8103	Intermediate Similarity	NPC17772
0.8103	Intermediate Similarity	NPC297179
0.8103	Intermediate Similarity	NPC470776
0.8099	Intermediate Similarity	NPC236999
0.8091	Intermediate Similarity	NPC1679
0.8091	Intermediate Similarity	NPC477125
0.8091	Intermediate Similarity	NPC284365
0.8091	Intermediate Similarity	NPC123726
0.8087	Intermediate Similarity	NPC96312
0.8087	Intermediate Similarity	NPC471127
0.8087	Intermediate Similarity	NPC64318
0.8087	Intermediate Similarity	NPC234858
0.8087	Intermediate Similarity	NPC40632
0.8087	Intermediate Similarity	NPC154363
0.8087	Intermediate Similarity	NPC474734
0.8087	Intermediate Similarity	NPC179626
0.8087	Intermediate Similarity	NPC207217
0.8087	Intermediate Similarity	NPC328374
0.8087	Intermediate Similarity	NPC251236
0.8083	Intermediate Similarity	NPC225049
0.8083	Intermediate Similarity	NPC473635
0.8073	Intermediate Similarity	NPC478057
0.8073	Intermediate Similarity	NPC473624

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC317107 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	1405
0.2-0.3	3332
0.3-0.4	2603
0.4-0.5	988
0.5-0.6	366
0.6-0.7	203
0.7-0.8	86
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8333	Intermediate Similarity	NPD7115	Discovery
0.7965	Intermediate Similarity	NPD6371	Approved
0.7885	Intermediate Similarity	NPD6698	Approved
0.7885	Intermediate Similarity	NPD46	Approved
0.7876	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD4225	Approved
0.7788	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD5344	Discontinued
0.7667	Intermediate Similarity	NPD6319	Approved
0.7652	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7623	Intermediate Similarity	NPD8328	Phase 3
0.7544	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7478	Intermediate Similarity	NPD6686	Approved
0.7477	Intermediate Similarity	NPD7640	Approved
0.7477	Intermediate Similarity	NPD7639	Approved
0.7456	Intermediate Similarity	NPD6675	Approved
0.7456	Intermediate Similarity	NPD7128	Approved
0.7456	Intermediate Similarity	NPD6402	Approved
0.7456	Intermediate Similarity	NPD5739	Approved
0.7419	Intermediate Similarity	NPD7492	Approved
0.7414	Intermediate Similarity	NPD6373	Approved
0.7414	Intermediate Similarity	NPD6372	Approved
0.7407	Intermediate Similarity	NPD5779	Approved
0.7407	Intermediate Similarity	NPD5778	Approved
0.7391	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7387	Intermediate Similarity	NPD7638	Approved
0.7377	Intermediate Similarity	NPD6059	Approved
0.7377	Intermediate Similarity	NPD6054	Approved
0.7373	Intermediate Similarity	NPD8297	Approved
0.736	Intermediate Similarity	NPD6616	Approved
0.7328	Intermediate Similarity	NPD7320	Approved
0.7328	Intermediate Similarity	NPD6899	Approved
0.7328	Intermediate Similarity	NPD6881	Approved
0.7321	Intermediate Similarity	NPD6648	Approved
0.7311	Intermediate Similarity	NPD4632	Approved
0.7302	Intermediate Similarity	NPD7078	Approved
0.7302	Intermediate Similarity	NPD8293	Discontinued
0.7297	Intermediate Similarity	NPD6083	Phase 2
0.7297	Intermediate Similarity	NPD6084	Phase 2
0.7288	Intermediate Similarity	NPD6650	Approved
0.7288	Intermediate Similarity	NPD6649	Approved
0.7273	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD6370	Approved
0.7244	Intermediate Similarity	NPD7736	Approved
0.7241	Intermediate Similarity	NPD5697	Approved
0.7241	Intermediate Similarity	NPD5701	Approved
0.7222	Intermediate Similarity	NPD7838	Discovery
0.7203	Intermediate Similarity	NPD7290	Approved
0.7203	Intermediate Similarity	NPD6883	Approved
0.7203	Intermediate Similarity	NPD7102	Approved
0.72	Intermediate Similarity	NPD7604	Phase 2
0.7188	Intermediate Similarity	NPD7319	Approved
0.7182	Intermediate Similarity	NPD5282	Discontinued
0.7177	Intermediate Similarity	NPD8513	Phase 3
0.7177	Intermediate Similarity	NPD6016	Approved
0.7177	Intermediate Similarity	NPD6015	Approved
0.7177	Intermediate Similarity	NPD8516	Approved
0.7177	Intermediate Similarity	NPD8515	Approved
0.7177	Intermediate Similarity	NPD8517	Approved
0.7156	Intermediate Similarity	NPD7983	Approved
0.7155	Intermediate Similarity	NPD6008	Approved
0.7143	Intermediate Similarity	NPD6869	Approved
0.7143	Intermediate Similarity	NPD6617	Approved
0.7143	Intermediate Similarity	NPD7902	Approved
0.7143	Intermediate Similarity	NPD6847	Approved
0.7143	Intermediate Similarity	NPD8130	Phase 1
0.7143	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7131	Intermediate Similarity	NPD6009	Approved
0.712	Intermediate Similarity	NPD5988	Approved
0.7119	Intermediate Similarity	NPD6013	Approved
0.7119	Intermediate Similarity	NPD6014	Approved
0.7119	Intermediate Similarity	NPD6012	Approved
0.7117	Intermediate Similarity	NPD5695	Phase 3
0.7094	Intermediate Similarity	NPD6412	Phase 2
0.7091	Intermediate Similarity	NPD6399	Phase 3
0.7087	Intermediate Similarity	NPD7507	Approved
0.7083	Intermediate Similarity	NPD6882	Approved
0.708	Intermediate Similarity	NPD5696	Approved
0.7064	Intermediate Similarity	NPD5785	Approved
0.7059	Intermediate Similarity	NPD4634	Approved
0.704	Intermediate Similarity	NPD6921	Approved
0.704	Intermediate Similarity	NPD5983	Phase 2
0.7034	Intermediate Similarity	NPD6011	Approved
0.7027	Intermediate Similarity	NPD7748	Approved
0.7	Intermediate Similarity	NPD7515	Phase 2
0.7	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6411	Approved
0.6975	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD6336	Discontinued
0.6942	Remote Similarity	NPD6053	Discontinued
0.693	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD1694	Approved
0.6899	Remote Similarity	NPD8074	Phase 3
0.6897	Remote Similarity	NPD5211	Phase 2
0.6897	Remote Similarity	NPD7632	Discontinued
0.6887	Remote Similarity	NPD6110	Phase 1
0.6881	Remote Similarity	NPD5737	Approved
0.6881	Remote Similarity	NPD6672	Approved
0.6875	Remote Similarity	NPD7900	Approved
0.6875	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD5693	Phase 1
0.6847	Remote Similarity	NPD7637	Suspended
0.6846	Remote Similarity	NPD6033	Approved
0.6842	Remote Similarity	NPD4755	Approved
0.6818	Remote Similarity	NPD6101	Approved
0.6818	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7328	Approved
0.68	Remote Similarity	NPD7327	Approved
0.678	Remote Similarity	NPD5141	Approved
0.6774	Remote Similarity	NPD6274	Approved
0.6772	Remote Similarity	NPD8033	Approved
0.6748	Remote Similarity	NPD8133	Approved
0.6746	Remote Similarity	NPD7101	Approved
0.6746	Remote Similarity	NPD7516	Approved
0.6746	Remote Similarity	NPD7100	Approved
0.6724	Remote Similarity	NPD4700	Approved
0.6724	Remote Similarity	NPD5286	Approved
0.6724	Remote Similarity	NPD4696	Approved
0.6724	Remote Similarity	NPD5285	Approved
0.6697	Remote Similarity	NPD3618	Phase 1
0.6693	Remote Similarity	NPD8377	Approved
0.6693	Remote Similarity	NPD8294	Approved
0.6692	Remote Similarity	NPD7260	Phase 2
0.6667	Remote Similarity	NPD4753	Phase 2
0.6667	Remote Similarity	NPD6904	Approved
0.6667	Remote Similarity	NPD6080	Approved
0.6667	Remote Similarity	NPD6335	Approved
0.6667	Remote Similarity	NPD6673	Approved
0.6641	Remote Similarity	NPD6908	Approved
0.6641	Remote Similarity	NPD6909	Approved
0.6641	Remote Similarity	NPD8378	Approved
0.6641	Remote Similarity	NPD8335	Approved
0.6641	Remote Similarity	NPD7503	Approved
0.6641	Remote Similarity	NPD8379	Approved
0.6641	Remote Similarity	NPD8380	Approved
0.6641	Remote Similarity	NPD8296	Approved
0.6636	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.661	Remote Similarity	NPD4633	Approved
0.661	Remote Similarity	NPD5226	Approved
0.661	Remote Similarity	NPD5225	Approved
0.661	Remote Similarity	NPD5224	Approved
0.6609	Remote Similarity	NPD4697	Phase 3
0.6606	Remote Similarity	NPD5363	Approved
0.6606	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD6317	Approved
0.6569	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD5174	Approved
0.6555	Remote Similarity	NPD5175	Approved
0.6549	Remote Similarity	NPD6050	Approved
0.6545	Remote Similarity	NPD7334	Approved
0.6545	Remote Similarity	NPD6409	Approved
0.6545	Remote Similarity	NPD7521	Approved
0.6545	Remote Similarity	NPD6684	Approved
0.6545	Remote Similarity	NPD5330	Approved
0.6545	Remote Similarity	NPD7146	Approved
0.6538	Remote Similarity	NPD7642	Approved
0.6535	Remote Similarity	NPD6314	Approved
0.6535	Remote Similarity	NPD6313	Approved
0.6525	Remote Similarity	NPD5223	Approved
0.6522	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4629	Approved
0.6522	Remote Similarity	NPD5210	Approved
0.6518	Remote Similarity	NPD1695	Approved
0.6518	Remote Similarity	NPD5328	Approved
0.6518	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD4786	Approved
0.6514	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD6868	Approved
0.6496	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD5956	Approved
0.6491	Remote Similarity	NPD4202	Approved
0.6486	Remote Similarity	NPD7524	Approved
0.6481	Remote Similarity	NPD4270	Approved
0.6481	Remote Similarity	NPD3667	Approved
0.6481	Remote Similarity	NPD4269	Approved
0.6466	Remote Similarity	NPD5221	Approved
0.6466	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD5222	Approved
0.646	Remote Similarity	NPD5692	Phase 3
0.6455	Remote Similarity	NPD1696	Phase 3
0.6449	Remote Similarity	NPD4695	Discontinued
0.6449	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD4768	Approved
0.6446	Remote Similarity	NPD4767	Approved
0.6439	Remote Similarity	NPD8273	Phase 1
0.6429	Remote Similarity	NPD6903	Approved
0.6429	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD4754	Approved
0.6412	Remote Similarity	NPD7829	Approved
0.6412	Remote Similarity	NPD7830	Approved
0.641	Remote Similarity	NPD5173	Approved
0.6404	Remote Similarity	NPD6079	Approved
0.6404	Remote Similarity	NPD5284	Approved
0.6404	Remote Similarity	NPD5694	Approved
0.6404	Remote Similarity	NPD5281	Approved
0.6397	Remote Similarity	NPD6845	Suspended
0.6396	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD5279	Phase 3
0.6396	Remote Similarity	NPD5786	Approved

Structure

CID317107 OpenBabel06191716132D 33 35 0 0 1 0 0 0 0 0999 V2000 9.4268 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 4.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9685 3.6284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5101 2.7864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6839 1.9444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0518 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0518 1.9444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8420 -0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6839 -3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 3.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.4861 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 7 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 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 14 28 1 0 0 0 0 17 24 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 32 1 1 0 0 0 21 26 1 0 0 0 0 21 29 2 0 0 0 0 22 24 1 6 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 23 32 1 0 0 0 0 24 6 1 1 0 0 0 25 31 1 0 0 0 0 26 18 1 1 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53360338
ChEMBL	CHEMBL1813184
ZINC

Physicochemical Properties

Molecular Weight:	464.28
ALogP:	-1.3318
MLogP:	3.55
XLogP:	2.318
# Rotatable Bonds:	19
Polar Surface Area:	116.59
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	33

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