NPASS Natural Product

Natural Product: NPC256846

Natural Product ID:	NPC256846
Common Name:	Rugulosone
IUPAC Name:	(4S)-4-[(Z)-2-[(1R,4S,5S,9R)-1,3,5,7-tetramethyl-9-(3-oxopent-1-en-2-yl)-4-bicyclo[3.3.1]nona-2,6-dienyl]prop-1-enyl]cyclopent-2-en-1-one
Synonyms:	Rugulosone
Molecular Formula:	C26H34O2
Standard InCHIKey:	FMKMRACZTYQJQI-KDEQXIHZSA-N
Standard InCHI:	InChI=1S/C26H34O2/c1-8-22(28)19(5)24-25(6)13-16(2)14-26(24,7)23(18(4)15-25)17(3)11-20-9-10-21(27)12-20/h9-11,14-15,20,23-24H,5,8,12-13H2,1-4,6-7H3/b17-11-/t20-,23-,24+,25+,26-/m0/s1
Canonical SMILES:	CCC(=O)C(=C)[C@@H]1[C@]2(C)CC(=C[C@@]1(C)[C@H](C(=C2)C)/C(=C[C@@H]1C=CC(=O)C1)/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
NPO30016	Emericella rugulosa	Species	Aspergillaceae	Eukaryota				PMID[19627125]

Biological Activity

Activity Type	# Activity
IC50	4
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	1.3	ug/ml	18157122
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	1.9	ug/ml	18157122
NPT91	Cell Line	KB	Homo sapiens	IC50	=	2.6	ug/ml	18157122
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	12.5	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	1.3	ug/ml	19217780

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 NPC256846 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	94
0.1-0.2	1264
0.2-0.3	6662
0.3-0.4	10908
0.4-0.5	5742
0.5-0.6	4192
0.6-0.7	1608
0.7-0.8	339
0.8-0.85	52
0.85-0.9	23
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9375	High Similarity	NPC251118
0.9242	High Similarity	NPC260474
0.9242	High Similarity	NPC87141
0.9242	High Similarity	NPC188292
0.9062	High Similarity	NPC288253
0.8986	High Similarity	NPC470045
0.8986	High Similarity	NPC470044
0.8841	High Similarity	NPC5701
0.8841	High Similarity	NPC54123
0.8732	High Similarity	NPC473171
0.8714	High Similarity	NPC474228
0.8714	High Similarity	NPC303613
0.8714	High Similarity	NPC251705
0.8696	High Similarity	NPC2634
0.8696	High Similarity	NPC265782
0.8696	High Similarity	NPC251929
0.8676	High Similarity	NPC310992
0.8636	High Similarity	NPC212210
0.8611	High Similarity	NPC69408
0.8592	High Similarity	NPC474797
0.8592	High Similarity	NPC329866
0.8592	High Similarity	NPC309852
0.8592	High Similarity	NPC474796
0.8571	High Similarity	NPC234707
0.8571	High Similarity	NPC181204
0.8571	High Similarity	NPC305501
0.8571	High Similarity	NPC115023
0.8551	High Similarity	NPC139397
0.8472	Intermediate Similarity	NPC293803
0.8462	Intermediate Similarity	NPC127582
0.8438	Intermediate Similarity	NPC311852
0.8429	Intermediate Similarity	NPC159577
0.8429	Intermediate Similarity	NPC307176
0.8429	Intermediate Similarity	NPC282593
0.8429	Intermediate Similarity	NPC260040
0.8429	Intermediate Similarity	NPC35734
0.8406	Intermediate Similarity	NPC155198
0.8358	Intermediate Similarity	NPC285371
0.8358	Intermediate Similarity	NPC475124
0.8358	Intermediate Similarity	NPC4638
0.8358	Intermediate Similarity	NPC469662
0.8356	Intermediate Similarity	NPC1254
0.8333	Intermediate Similarity	NPC213152
0.8333	Intermediate Similarity	NPC60565
0.8333	Intermediate Similarity	NPC255021
0.831	Intermediate Similarity	NPC225467
0.831	Intermediate Similarity	NPC190035
0.8308	Intermediate Similarity	NPC472304
0.8308	Intermediate Similarity	NPC276764
0.8286	Intermediate Similarity	NPC182815
0.8267	Intermediate Similarity	NPC90965
0.8267	Intermediate Similarity	NPC170793
0.8261	Intermediate Similarity	NPC475523
0.8219	Intermediate Similarity	NPC255650
0.8219	Intermediate Similarity	NPC476346
0.8209	Intermediate Similarity	NPC197238
0.8209	Intermediate Similarity	NPC202118
0.8209	Intermediate Similarity	NPC165695
0.8169	Intermediate Similarity	NPC151045
0.8169	Intermediate Similarity	NPC246722
0.8158	Intermediate Similarity	NPC474509
0.8154	Intermediate Similarity	NPC56905
0.8154	Intermediate Similarity	NPC27610
0.8143	Intermediate Similarity	NPC20610
0.8116	Intermediate Similarity	NPC323005
0.8108	Intermediate Similarity	NPC469796
0.8108	Intermediate Similarity	NPC469793
0.8088	Intermediate Similarity	NPC6697
0.8082	Intermediate Similarity	NPC219232
0.8082	Intermediate Similarity	NPC128346
0.806	Intermediate Similarity	NPC97322
0.8056	Intermediate Similarity	NPC223187
0.8056	Intermediate Similarity	NPC474562
0.8056	Intermediate Similarity	NPC470078
0.803	Intermediate Similarity	NPC259261
0.8028	Intermediate Similarity	NPC286814
0.8	Intermediate Similarity	NPC4370
0.8	Intermediate Similarity	NPC290350
0.8	Intermediate Similarity	NPC176107
0.8	Intermediate Similarity	NPC115385
0.7973	Intermediate Similarity	NPC65650
0.7971	Intermediate Similarity	NPC470329
0.7949	Intermediate Similarity	NPC142253
0.7949	Intermediate Similarity	NPC3511
0.7949	Intermediate Similarity	NPC472867
0.7945	Intermediate Similarity	NPC109576
0.7945	Intermediate Similarity	NPC56747
0.7945	Intermediate Similarity	NPC180015
0.7945	Intermediate Similarity	NPC130016
0.7941	Intermediate Similarity	NPC32285
0.7917	Intermediate Similarity	NPC40574
0.791	Intermediate Similarity	NPC25853
0.7895	Intermediate Similarity	NPC115515
0.7895	Intermediate Similarity	NPC189485
0.7895	Intermediate Similarity	NPC275494
0.7895	Intermediate Similarity	NPC471409
0.7895	Intermediate Similarity	NPC469996
0.7895	Intermediate Similarity	NPC74410
0.7887	Intermediate Similarity	NPC39157
0.7887	Intermediate Similarity	NPC296697
0.7887	Intermediate Similarity	NPC142754
0.7887	Intermediate Similarity	NPC82477
0.7879	Intermediate Similarity	NPC94991
0.7879	Intermediate Similarity	NPC30215
0.7879	Intermediate Similarity	NPC60772
0.7879	Intermediate Similarity	NPC266295
0.7879	Intermediate Similarity	NPC308108
0.7879	Intermediate Similarity	NPC170799
0.7857	Intermediate Similarity	NPC92327
0.7857	Intermediate Similarity	NPC176171
0.7838	Intermediate Similarity	NPC211641
0.7821	Intermediate Similarity	NPC475833
0.7812	Intermediate Similarity	NPC5626
0.7794	Intermediate Similarity	NPC475795
0.7792	Intermediate Similarity	NPC27817
0.775	Intermediate Similarity	NPC87552
0.7746	Intermediate Similarity	NPC220210
0.7746	Intermediate Similarity	NPC20181
0.7727	Intermediate Similarity	NPC230823
0.7722	Intermediate Similarity	NPC469804
0.7722	Intermediate Similarity	NPC472239
0.7722	Intermediate Similarity	NPC469805
0.7703	Intermediate Similarity	NPC474488
0.7692	Intermediate Similarity	NPC108955
0.7692	Intermediate Similarity	NPC200258
0.7692	Intermediate Similarity	NPC476809
0.7681	Intermediate Similarity	NPC167256
0.7681	Intermediate Similarity	NPC472306
0.7671	Intermediate Similarity	NPC477856
0.7671	Intermediate Similarity	NPC214770
0.7662	Intermediate Similarity	NPC228911
0.7662	Intermediate Similarity	NPC82635
0.7662	Intermediate Similarity	NPC478246
0.7662	Intermediate Similarity	NPC470052
0.7662	Intermediate Similarity	NPC478247
0.7656	Intermediate Similarity	NPC14002
0.7656	Intermediate Similarity	NPC296311
0.7656	Intermediate Similarity	NPC474141
0.7656	Intermediate Similarity	NPC23117
0.7656	Intermediate Similarity	NPC268564
0.7654	Intermediate Similarity	NPC29447
0.7654	Intermediate Similarity	NPC474537
0.7654	Intermediate Similarity	NPC8571
0.7632	Intermediate Similarity	NPC470525
0.7632	Intermediate Similarity	NPC180886
0.7632	Intermediate Similarity	NPC474463
0.7625	Intermediate Similarity	NPC118423
0.7625	Intermediate Similarity	NPC279639
0.7625	Intermediate Similarity	NPC41539
0.7625	Intermediate Similarity	NPC3856
0.7625	Intermediate Similarity	NPC474976
0.7625	Intermediate Similarity	NPC474790
0.76	Intermediate Similarity	NPC20025
0.7595	Intermediate Similarity	NPC116797
0.7595	Intermediate Similarity	NPC477372
0.7595	Intermediate Similarity	NPC474085
0.7595	Intermediate Similarity	NPC55869
0.7595	Intermediate Similarity	NPC99308
0.7595	Intermediate Similarity	NPC278459
0.7571	Intermediate Similarity	NPC473902
0.7568	Intermediate Similarity	NPC133253
0.7568	Intermediate Similarity	NPC21944
0.7568	Intermediate Similarity	NPC304983
0.7564	Intermediate Similarity	NPC472490
0.7561	Intermediate Similarity	NPC222613
0.7561	Intermediate Similarity	NPC475022
0.7561	Intermediate Similarity	NPC194417
0.7561	Intermediate Similarity	NPC118648
0.7534	Intermediate Similarity	NPC477857
0.7532	Intermediate Similarity	NPC472300
0.7532	Intermediate Similarity	NPC91665
0.7531	Intermediate Similarity	NPC473246
0.75	Intermediate Similarity	NPC321289
0.75	Intermediate Similarity	NPC320514
0.75	Intermediate Similarity	NPC268122
0.75	Intermediate Similarity	NPC327969
0.75	Intermediate Similarity	NPC100297
0.75	Intermediate Similarity	NPC285594
0.75	Intermediate Similarity	NPC469799
0.75	Intermediate Similarity	NPC193770
0.75	Intermediate Similarity	NPC469806
0.75	Intermediate Similarity	NPC96551
0.747	Intermediate Similarity	NPC93778
0.7468	Intermediate Similarity	NPC472478
0.7468	Intermediate Similarity	NPC469797
0.7468	Intermediate Similarity	NPC287063
0.7468	Intermediate Similarity	NPC2482
0.7468	Intermediate Similarity	NPC469798
0.7468	Intermediate Similarity	NPC26139
0.7467	Intermediate Similarity	NPC276336
0.7463	Intermediate Similarity	NPC267626
0.7463	Intermediate Similarity	NPC55004
0.7463	Intermediate Similarity	NPC49575
0.7463	Intermediate Similarity	NPC192427
0.7439	Intermediate Similarity	NPC472931
0.7439	Intermediate Similarity	NPC11711
0.7439	Intermediate Similarity	NPC472940
0.7407	Intermediate Similarity	NPC49019
0.7407	Intermediate Similarity	NPC168188
0.7407	Intermediate Similarity	NPC53733

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256846 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	1770
0.2-0.3	4412
0.3-0.4	2095
0.4-0.5	376
0.5-0.6	248
0.6-0.7	110
0.7-0.8	27
0.8-0.85	2
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8696	High Similarity	NPD4691	Approved
0.8592	High Similarity	NPD4687	Approved
0.8592	High Similarity	NPD4058	Approved
0.8592	High Similarity	NPD5733	Approved
0.8551	High Similarity	NPD4137	Phase 3
0.8429	Intermediate Similarity	NPD4747	Approved
0.831	Intermediate Similarity	NPD5276	Approved
0.7887	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD287	Approved
0.7848	Intermediate Similarity	NPD3527	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD8028	Phase 2
0.7561	Intermediate Similarity	NPD5690	Phase 2
0.7349	Intermediate Similarity	NPD4623	Approved
0.7349	Intermediate Similarity	NPD4519	Discontinued
0.7284	Intermediate Similarity	NPD4223	Phase 3
0.7284	Intermediate Similarity	NPD4221	Approved
0.725	Intermediate Similarity	NPD4695	Discontinued
0.7229	Intermediate Similarity	NPD5329	Approved
0.7143	Intermediate Similarity	NPD5280	Approved
0.7143	Intermediate Similarity	NPD7521	Approved
0.7143	Intermediate Similarity	NPD7334	Approved
0.7143	Intermediate Similarity	NPD7146	Approved
0.7143	Intermediate Similarity	NPD6409	Approved
0.7143	Intermediate Similarity	NPD6684	Approved
0.7143	Intermediate Similarity	NPD5330	Approved
0.7143	Intermediate Similarity	NPD4694	Approved
0.7126	Intermediate Similarity	NPD6079	Approved
0.7108	Intermediate Similarity	NPD3133	Approved
0.7108	Intermediate Similarity	NPD4197	Approved
0.7108	Intermediate Similarity	NPD3665	Phase 1
0.7108	Intermediate Similarity	NPD3666	Approved
0.7059	Intermediate Similarity	NPD3573	Approved
0.7011	Intermediate Similarity	NPD5207	Approved
0.7	Intermediate Similarity	NPD3617	Approved
0.6977	Remote Similarity	NPD6903	Approved
0.6977	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6672	Approved
0.6977	Remote Similarity	NPD5737	Approved
0.6941	Remote Similarity	NPD4688	Approved
0.6941	Remote Similarity	NPD4690	Approved
0.6941	Remote Similarity	NPD4689	Approved
0.6941	Remote Similarity	NPD4693	Phase 3
0.6941	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD5205	Approved
0.6941	Remote Similarity	NPD3618	Phase 1
0.6941	Remote Similarity	NPD4138	Approved
0.6941	Remote Similarity	NPD5279	Phase 3
0.6932	Remote Similarity	NPD5694	Approved
0.6932	Remote Similarity	NPD6050	Approved
0.6932	Remote Similarity	NPD5281	Approved
0.6932	Remote Similarity	NPD5284	Approved
0.6914	Remote Similarity	NPD4195	Approved
0.6905	Remote Similarity	NPD4786	Approved
0.6897	Remote Similarity	NPD5328	Approved
0.6897	Remote Similarity	NPD6673	Approved
0.6897	Remote Similarity	NPD6904	Approved
0.6897	Remote Similarity	NPD6080	Approved
0.6892	Remote Similarity	NPD7331	Phase 2
0.6867	Remote Similarity	NPD3667	Approved
0.6829	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5692	Phase 3
0.6782	Remote Similarity	NPD5208	Approved
0.6782	Remote Similarity	NPD4518	Approved
0.6744	Remote Similarity	NPD6098	Approved
0.6706	Remote Similarity	NPD3668	Phase 3
0.6705	Remote Similarity	NPD4753	Phase 2
0.6705	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD4629	Approved
0.6703	Remote Similarity	NPD5210	Approved
0.6667	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.663	Remote Similarity	NPD5222	Approved
0.663	Remote Similarity	NPD5221	Approved
0.663	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD4096	Approved
0.6628	Remote Similarity	NPD1694	Approved
0.6559	Remote Similarity	NPD5173	Approved
0.6556	Remote Similarity	NPD5693	Phase 1
0.6556	Remote Similarity	NPD7515	Phase 2
0.6548	Remote Similarity	NPD4692	Approved
0.6548	Remote Similarity	NPD4139	Approved
0.6533	Remote Similarity	NPD7341	Phase 2
0.6522	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5695	Phase 3
0.6484	Remote Similarity	NPD5133	Approved
0.6484	Remote Similarity	NPD7631	Approved
0.6484	Remote Similarity	NPD4202	Approved
0.6452	Remote Similarity	NPD7732	Phase 3
0.6452	Remote Similarity	NPD7614	Phase 1
0.6447	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6421	Remote Similarity	NPD5285	Approved
0.6421	Remote Similarity	NPD5286	Approved
0.6421	Remote Similarity	NPD4696	Approved
0.6413	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD6001	Approved
0.6413	Remote Similarity	NPD7748	Approved
0.6413	Remote Similarity	NPD7900	Approved
0.6395	Remote Similarity	NPD4788	Approved
0.6383	Remote Similarity	NPD3495	Discontinued
0.6383	Remote Similarity	NPD6083	Phase 2
0.6383	Remote Similarity	NPD6084	Phase 2
0.6374	Remote Similarity	NPD7609	Phase 3
0.6354	Remote Similarity	NPD5223	Approved
0.6351	Remote Similarity	NPD4194	Approved
0.6351	Remote Similarity	NPD4193	Approved
0.6351	Remote Similarity	NPD4192	Approved
0.6351	Remote Similarity	NPD4191	Approved
0.6344	Remote Similarity	NPD5654	Approved
0.6304	Remote Similarity	NPD6399	Phase 3
0.6289	Remote Similarity	NPD5091	Approved
0.6289	Remote Similarity	NPD5211	Phase 2
0.6289	Remote Similarity	NPD5225	Approved
0.6289	Remote Similarity	NPD5226	Approved
0.6289	Remote Similarity	NPD4633	Approved
0.6289	Remote Similarity	NPD5224	Approved
0.6277	Remote Similarity	NPD4697	Phase 3
0.6269	Remote Similarity	NPD8262	Approved
0.625	Remote Similarity	NPD6404	Discontinued
0.625	Remote Similarity	NPD1696	Phase 3
0.6224	Remote Similarity	NPD5174	Approved
0.6224	Remote Similarity	NPD5175	Approved
0.622	Remote Similarity	NPD8039	Approved
0.6211	Remote Similarity	NPD5959	Approved
0.6211	Remote Similarity	NPD4755	Approved
0.6211	Remote Similarity	NPD7902	Approved
0.62	Remote Similarity	NPD6614	Approved
0.619	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD5141	Approved
0.6146	Remote Similarity	NPD5696	Approved
0.6139	Remote Similarity	NPD6881	Approved
0.6139	Remote Similarity	NPD6899	Approved
0.6098	Remote Similarity	NPD4784	Approved
0.6098	Remote Similarity	NPD4785	Approved
0.6092	Remote Similarity	NPD5209	Approved
0.6082	Remote Similarity	NPD4700	Approved
0.6061	Remote Similarity	NPD6052	Approved
0.6053	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD4243	Approved
0.604	Remote Similarity	NPD5697	Approved
0.6024	Remote Similarity	NPD8264	Approved
0.6022	Remote Similarity	NPD6411	Approved
0.6019	Remote Similarity	NPD7102	Approved
0.6019	Remote Similarity	NPD7290	Approved
0.6019	Remote Similarity	NPD6883	Approved
0.6	Remote Similarity	NPD7812	Clinical (unspecified phase)
0.598	Remote Similarity	NPD4729	Approved
0.598	Remote Similarity	NPD5168	Approved
0.598	Remote Similarity	NPD6011	Approved
0.598	Remote Similarity	NPD4730	Approved
0.5974	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5972	Remote Similarity	NPD4627	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD6617	Approved
0.5962	Remote Similarity	NPD6650	Approved
0.5962	Remote Similarity	NPD6847	Approved
0.5962	Remote Similarity	NPD6649	Approved
0.5962	Remote Similarity	NPD6869	Approved
0.5962	Remote Similarity	NPD8130	Phase 1
0.5941	Remote Similarity	NPD6402	Approved
0.5941	Remote Similarity	NPD6675	Approved
0.5941	Remote Similarity	NPD5739	Approved
0.5941	Remote Similarity	NPD7128	Approved
0.5934	Remote Similarity	NPD650	Approved
0.5922	Remote Similarity	NPD6014	Approved
0.5922	Remote Similarity	NPD6012	Approved
0.5922	Remote Similarity	NPD6013	Approved
0.5914	Remote Similarity	NPD5785	Approved
0.5905	Remote Similarity	NPD6882	Approved
0.5905	Remote Similarity	NPD8297	Approved
0.59	Remote Similarity	NPD4754	Approved
0.5895	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5895	Remote Similarity	NPD5282	Discontinued
0.5889	Remote Similarity	NPD5363	Approved
0.5882	Remote Similarity	NPD6412	Phase 2
0.5865	Remote Similarity	NPD5135	Approved
0.5865	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD4634	Approved
0.5865	Remote Similarity	NPD5247	Approved
0.5865	Remote Similarity	NPD5249	Phase 3
0.5865	Remote Similarity	NPD5251	Approved
0.5865	Remote Similarity	NPD5248	Approved
0.5865	Remote Similarity	NPD5169	Approved
0.5865	Remote Similarity	NPD5250	Approved
0.5846	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD7339	Approved
0.5833	Remote Similarity	NPD6942	Approved
0.5825	Remote Similarity	NPD5128	Approved
0.5825	Remote Similarity	NPD7320	Approved
0.581	Remote Similarity	NPD5215	Approved
0.581	Remote Similarity	NPD5127	Approved
0.581	Remote Similarity	NPD5217	Approved
0.581	Remote Similarity	NPD5216	Approved
0.5806	Remote Similarity	NPD6101	Approved
0.5806	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5784	Remote Similarity	NPD6008	Approved
0.5784	Remote Similarity	NPD4768	Approved
0.5784	Remote Similarity	NPD4767	Approved
0.5769	Remote Similarity	NPD6373	Approved
0.5769	Remote Similarity	NPD6372	Approved
0.5765	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5741	Remote Similarity	NPD6868	Approved
0.5732	Remote Similarity	NPD7144	Approved

Structure

NPC256846 OpenBabel07101718192D 28 30 0 0 1 0 0 0 0 0999 V2000 2.2840 -5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -5.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -3.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 0.3029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9404 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -4.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.6606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7613 -0.4395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5226 -0.0000 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 -3.5574 2.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -3.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 2 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 11 1 1 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 26 1 6 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 25 6 1 1 0 0 0 26 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44255151
ChEMBL	CHEMBL1080416
ZINC

Physicochemical Properties

Molecular Weight:	378.26
ALogP:	4.0354
MLogP:	4.1
XLogP:	5.067
# Rotatable Bonds:	11
Polar Surface Area:	34.14
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	28

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