NPASS Natural Product

Natural Product: NPC164045

Natural Product ID:	NPC164045
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O
Standard InCHIKey:	TTZNRSPWNBMTAF-WGEZERDCSA-N
Standard InCHI:	InChI=1S/C20H32O/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15-,16+,17-,19-,20-/m1/s1
Canonical SMILES:	C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)CCCC1(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
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota		Guangxi Zhuang Autonomous Region, China		PMID[25856683]

Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	6
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	26944615
NPT2410	Cell Line	NCI-H1299	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	50000	nM	21524583
NPT2	Others	Unspecified		IC50	>	50000	nM	17958396
NPT2	Others	Unspecified		IC50	>	50000	nM	25760525
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	50000	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	>	50000	nM	19026536
NPT2	Others	Unspecified		IC50	>	50000	nM	20599387
NPT2	Others	Unspecified		IC50	>	50000	nM	15217297
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	50000	nM	10560728
NPT2	Others	Unspecified		IC50	>	50000	nM	17129641
NPT2	Others	Unspecified		IC50	>	50000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	>	50000	nM	16792411
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	>	50000	nM	Open TG-GATES in vivo data: Hematology

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 NPC164045 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	84
0.1-0.2	1184
0.2-0.3	6052
0.3-0.4	11484
0.4-0.5	4527
0.5-0.6	4222
0.6-0.7	2571
0.7-0.8	595
0.8-0.85	121
0.85-0.9	32
0.9-0.95	16
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9851	High Similarity	NPC472506
0.9429	High Similarity	NPC38141
0.9296	High Similarity	NPC307336
0.9296	High Similarity	NPC260301
0.9296	High Similarity	NPC138502
0.9167	High Similarity	NPC475
0.9167	High Similarity	NPC472501
0.9167	High Similarity	NPC472499
0.9167	High Similarity	NPC472502
0.9167	High Similarity	NPC472500
0.9143	High Similarity	NPC476736
0.9091	High Similarity	NPC27243
0.9091	High Similarity	NPC476737
0.9041	High Similarity	NPC476316
0.9041	High Similarity	NPC5604
0.9041	High Similarity	NPC24504
0.9014	High Similarity	NPC185536
0.8986	High Similarity	NPC45296
0.8919	High Similarity	NPC47149
0.8857	High Similarity	NPC111234
0.88	High Similarity	NPC157655
0.8767	High Similarity	NPC212241
0.8767	High Similarity	NPC331618
0.8767	High Similarity	NPC119355
0.8767	High Similarity	NPC257191
0.8767	High Similarity	NPC248830
0.8732	High Similarity	NPC195489
0.8649	High Similarity	NPC301707
0.8649	High Similarity	NPC472342
0.8649	High Similarity	NPC477819
0.8649	High Similarity	NPC42853
0.8649	High Similarity	NPC477817
0.8649	High Similarity	NPC477514
0.863	High Similarity	NPC244488
0.863	High Similarity	NPC247325
0.8611	High Similarity	NPC254509
0.8611	High Similarity	NPC308440
0.8611	High Similarity	NPC49168
0.8611	High Similarity	NPC472503
0.8611	High Similarity	NPC62657
0.8611	High Similarity	NPC5046
0.8611	High Similarity	NPC25511
0.8611	High Similarity	NPC192638
0.8611	High Similarity	NPC145552
0.8611	High Similarity	NPC196358
0.8551	High Similarity	NPC308522
0.8551	High Similarity	NPC74885
0.8533	High Similarity	NPC49627
0.8533	High Similarity	NPC49599
0.8493	Intermediate Similarity	NPC212879
0.8493	Intermediate Similarity	NPC200243
0.8493	Intermediate Similarity	NPC240235
0.8493	Intermediate Similarity	NPC231256
0.8493	Intermediate Similarity	NPC104387
0.8493	Intermediate Similarity	NPC70982
0.8493	Intermediate Similarity	NPC178383
0.8493	Intermediate Similarity	NPC230704
0.8493	Intermediate Similarity	NPC3403
0.8462	Intermediate Similarity	NPC263974
0.8462	Intermediate Similarity	NPC256567
0.8442	Intermediate Similarity	NPC170985
0.8442	Intermediate Similarity	NPC46881
0.8421	Intermediate Similarity	NPC71535
0.8421	Intermediate Similarity	NPC78545
0.84	Intermediate Similarity	NPC474216
0.84	Intermediate Similarity	NPC477522
0.8382	Intermediate Similarity	NPC68656
0.8378	Intermediate Similarity	NPC86305
0.8378	Intermediate Similarity	NPC78067
0.8378	Intermediate Similarity	NPC237460
0.8378	Intermediate Similarity	NPC278091
0.8378	Intermediate Similarity	NPC93662
0.8378	Intermediate Similarity	NPC14112
0.8378	Intermediate Similarity	NPC91573
0.8356	Intermediate Similarity	NPC469593
0.8356	Intermediate Similarity	NPC469533
0.8356	Intermediate Similarity	NPC469534
0.8333	Intermediate Similarity	NPC472498
0.8289	Intermediate Similarity	NPC143182
0.8289	Intermediate Similarity	NPC28862
0.8289	Intermediate Similarity	NPC84694
0.8289	Intermediate Similarity	NPC30986
0.8289	Intermediate Similarity	NPC109546
0.8289	Intermediate Similarity	NPC47982
0.8289	Intermediate Similarity	NPC209430
0.8289	Intermediate Similarity	NPC81306
0.8289	Intermediate Similarity	NPC1319
0.8267	Intermediate Similarity	NPC202540
0.8243	Intermediate Similarity	NPC304309
0.8243	Intermediate Similarity	NPC103822
0.8243	Intermediate Similarity	NPC144075
0.8243	Intermediate Similarity	NPC141071
0.8243	Intermediate Similarity	NPC134847
0.8243	Intermediate Similarity	NPC136188
0.8243	Intermediate Similarity	NPC22105
0.8243	Intermediate Similarity	NPC288035
0.8243	Intermediate Similarity	NPC257347
0.8243	Intermediate Similarity	NPC471723
0.8243	Intermediate Similarity	NPC285893
0.8243	Intermediate Similarity	NPC162742
0.8243	Intermediate Similarity	NPC28657
0.8243	Intermediate Similarity	NPC230301
0.8219	Intermediate Similarity	NPC474743
0.8205	Intermediate Similarity	NPC296701
0.8205	Intermediate Similarity	NPC477858
0.8205	Intermediate Similarity	NPC218616
0.8205	Intermediate Similarity	NPC145143
0.8182	Intermediate Similarity	NPC209944
0.8182	Intermediate Similarity	NPC234193
0.8182	Intermediate Similarity	NPC164840
0.8182	Intermediate Similarity	NPC241290
0.8182	Intermediate Similarity	NPC26117
0.8169	Intermediate Similarity	NPC160209
0.8158	Intermediate Similarity	NPC244385
0.8158	Intermediate Similarity	NPC102708
0.8158	Intermediate Similarity	NPC473943
0.8158	Intermediate Similarity	NPC138621
0.8158	Intermediate Similarity	NPC31828
0.8158	Intermediate Similarity	NPC167037
0.8158	Intermediate Similarity	NPC285761
0.8158	Intermediate Similarity	NPC85346
0.8158	Intermediate Similarity	NPC6978
0.8158	Intermediate Similarity	NPC302041
0.8158	Intermediate Similarity	NPC65897
0.8143	Intermediate Similarity	NPC475897
0.8143	Intermediate Similarity	NPC476406
0.8133	Intermediate Similarity	NPC321016
0.8133	Intermediate Similarity	NPC240604
0.8133	Intermediate Similarity	NPC113733
0.8133	Intermediate Similarity	NPC189883
0.8133	Intermediate Similarity	NPC129165
0.8133	Intermediate Similarity	NPC134330
0.8133	Intermediate Similarity	NPC96319
0.8133	Intermediate Similarity	NPC300324
0.8133	Intermediate Similarity	NPC321381
0.8133	Intermediate Similarity	NPC107059
0.8101	Intermediate Similarity	NPC232023
0.8101	Intermediate Similarity	NPC110778
0.8101	Intermediate Similarity	NPC245866
0.8101	Intermediate Similarity	NPC477818
0.8082	Intermediate Similarity	NPC301226
0.8077	Intermediate Similarity	NPC209620
0.8077	Intermediate Similarity	NPC23852
0.8077	Intermediate Similarity	NPC474484
0.8077	Intermediate Similarity	NPC264245
0.8077	Intermediate Similarity	NPC103754
0.8056	Intermediate Similarity	NPC9942
0.8052	Intermediate Similarity	NPC80530
0.8052	Intermediate Similarity	NPC273410
0.8052	Intermediate Similarity	NPC116119
0.8052	Intermediate Similarity	NPC80297
0.8052	Intermediate Similarity	NPC475727
0.8052	Intermediate Similarity	NPC472742
0.8049	Intermediate Similarity	NPC160304
0.8026	Intermediate Similarity	NPC34019
0.8026	Intermediate Similarity	NPC470758
0.8026	Intermediate Similarity	NPC198968
0.8026	Intermediate Similarity	NPC470711
0.8026	Intermediate Similarity	NPC155986
0.8026	Intermediate Similarity	NPC318495
0.8025	Intermediate Similarity	NPC293287
0.8025	Intermediate Similarity	NPC152808
0.8025	Intermediate Similarity	NPC139724
0.8025	Intermediate Similarity	NPC469994
0.8	Intermediate Similarity	NPC322353
0.8	Intermediate Similarity	NPC255882
0.8	Intermediate Similarity	NPC209802
0.8	Intermediate Similarity	NPC258595
0.8	Intermediate Similarity	NPC118508
0.8	Intermediate Similarity	NPC121744
0.7975	Intermediate Similarity	NPC101462
0.7975	Intermediate Similarity	NPC49964
0.7975	Intermediate Similarity	NPC470614
0.7975	Intermediate Similarity	NPC1272
0.7975	Intermediate Similarity	NPC189972
0.7975	Intermediate Similarity	NPC50964
0.7973	Intermediate Similarity	NPC474140
0.7973	Intermediate Similarity	NPC211009
0.7949	Intermediate Similarity	NPC322313
0.7949	Intermediate Similarity	NPC236237
0.7949	Intermediate Similarity	NPC13554
0.7949	Intermediate Similarity	NPC475679
0.7949	Intermediate Similarity	NPC102253
0.7945	Intermediate Similarity	NPC34834
0.7927	Intermediate Similarity	NPC472495
0.7927	Intermediate Similarity	NPC472497
0.7922	Intermediate Similarity	NPC312328
0.7922	Intermediate Similarity	NPC87604
0.7922	Intermediate Similarity	NPC11908
0.7922	Intermediate Similarity	NPC307965
0.7922	Intermediate Similarity	NPC18603
0.7922	Intermediate Similarity	NPC76931
0.7917	Intermediate Similarity	NPC276616
0.7917	Intermediate Similarity	NPC245795
0.7901	Intermediate Similarity	NPC292553
0.7901	Intermediate Similarity	NPC318390
0.7895	Intermediate Similarity	NPC470749
0.7895	Intermediate Similarity	NPC202642
0.7895	Intermediate Similarity	NPC73875
0.7895	Intermediate Similarity	NPC470362

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC164045 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	1883
0.2-0.3	4425
0.3-0.4	1947
0.4-0.5	377
0.5-0.6	201
0.6-0.7	155
0.7-0.8	42
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8243	Intermediate Similarity	NPD6942	Approved
0.8243	Intermediate Similarity	NPD7339	Approved
0.8133	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD4243	Approved
0.7949	Intermediate Similarity	NPD7525	Registered
0.7875	Intermediate Similarity	NPD4788	Approved
0.7867	Intermediate Similarity	NPD4784	Approved
0.7867	Intermediate Similarity	NPD4785	Approved
0.7711	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD6924	Approved
0.7632	Intermediate Similarity	NPD6926	Approved
0.7595	Intermediate Similarity	NPD6929	Approved
0.7568	Intermediate Similarity	NPD6922	Approved
0.7568	Intermediate Similarity	NPD6923	Approved
0.7532	Intermediate Similarity	NPD5275	Approved
0.7532	Intermediate Similarity	NPD4190	Phase 3
0.75	Intermediate Similarity	NPD6931	Approved
0.75	Intermediate Similarity	NPD6930	Phase 2
0.747	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD7143	Approved
0.7467	Intermediate Similarity	NPD7144	Approved
0.7467	Intermediate Similarity	NPD4787	Phase 1
0.7436	Intermediate Similarity	NPD6933	Approved
0.7375	Intermediate Similarity	NPD7645	Phase 2
0.7368	Intermediate Similarity	NPD7150	Approved
0.7368	Intermediate Similarity	NPD7151	Approved
0.7368	Intermediate Similarity	NPD7152	Approved
0.7349	Intermediate Similarity	NPD4786	Approved
0.7349	Intermediate Similarity	NPD3133	Approved
0.7349	Intermediate Similarity	NPD3666	Approved
0.7349	Intermediate Similarity	NPD3665	Phase 1
0.7342	Intermediate Similarity	NPD6925	Approved
0.7342	Intermediate Similarity	NPD5776	Phase 2
0.7284	Intermediate Similarity	NPD4748	Discontinued
0.725	Intermediate Similarity	NPD7145	Approved
0.7237	Intermediate Similarity	NPD4244	Approved
0.7237	Intermediate Similarity	NPD4245	Approved
0.7229	Intermediate Similarity	NPD6695	Phase 3
0.716	Intermediate Similarity	NPD4195	Approved
0.7143	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD3667	Approved
0.7105	Intermediate Similarity	NPD3698	Phase 2
0.7105	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7514	Phase 3
0.7059	Intermediate Similarity	NPD6893	Approved
0.7037	Intermediate Similarity	NPD7322	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6902	Approved
0.6932	Remote Similarity	NPD5328	Approved
0.6932	Remote Similarity	NPD4753	Phase 2
0.6923	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6932	Approved
0.6905	Remote Similarity	NPD4221	Approved
0.6905	Remote Similarity	NPD4223	Phase 3
0.6897	Remote Similarity	NPD7750	Discontinued
0.6897	Remote Similarity	NPD7524	Approved
0.6889	Remote Similarity	NPD4202	Approved
0.6867	Remote Similarity	NPD7509	Discontinued
0.6867	Remote Similarity	NPD7332	Phase 2
0.686	Remote Similarity	NPD5329	Approved
0.6809	Remote Similarity	NPD7640	Approved
0.6809	Remote Similarity	NPD7639	Approved
0.6795	Remote Similarity	NPD4789	Approved
0.6786	Remote Similarity	NPD6898	Phase 1
0.6782	Remote Similarity	NPD3618	Phase 1
0.6778	Remote Similarity	NPD8034	Phase 2
0.6778	Remote Similarity	NPD6079	Approved
0.6778	Remote Similarity	NPD8035	Phase 2
0.675	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD6683	Phase 2
0.6744	Remote Similarity	NPD4197	Approved
0.6742	Remote Similarity	NPD6051	Approved
0.6702	Remote Similarity	NPD7638	Approved
0.6667	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8264	Approved
0.6667	Remote Similarity	NPD6928	Phase 2
0.6667	Remote Similarity	NPD5211	Phase 2
0.6629	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD6083	Phase 2
0.6596	Remote Similarity	NPD6084	Phase 2
0.6596	Remote Similarity	NPD4755	Approved
0.6593	Remote Similarity	NPD7087	Discontinued
0.6591	Remote Similarity	NPD7334	Approved
0.6591	Remote Similarity	NPD4690	Approved
0.6591	Remote Similarity	NPD4688	Approved
0.6591	Remote Similarity	NPD6409	Approved
0.6591	Remote Similarity	NPD5330	Approved
0.6591	Remote Similarity	NPD5205	Approved
0.6591	Remote Similarity	NPD7146	Approved
0.6591	Remote Similarity	NPD5279	Phase 3
0.6591	Remote Similarity	NPD6684	Approved
0.6591	Remote Similarity	NPD4693	Phase 3
0.6591	Remote Similarity	NPD4689	Approved
0.6591	Remote Similarity	NPD4138	Approved
0.6591	Remote Similarity	NPD7521	Approved
0.6585	Remote Similarity	NPD6117	Approved
0.6579	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD4629	Approved
0.6559	Remote Similarity	NPD5210	Approved
0.6531	Remote Similarity	NPD5141	Approved
0.6522	Remote Similarity	NPD6399	Phase 3
0.6506	Remote Similarity	NPD6116	Phase 1
0.6458	Remote Similarity	NPD5286	Approved
0.6458	Remote Similarity	NPD4700	Approved
0.6458	Remote Similarity	NPD4696	Approved
0.6458	Remote Similarity	NPD5285	Approved
0.6444	Remote Similarity	NPD4723	Approved
0.6444	Remote Similarity	NPD4722	Approved
0.6444	Remote Similarity	NPD6903	Approved
0.6429	Remote Similarity	NPD6115	Approved
0.6429	Remote Similarity	NPD6697	Approved
0.6429	Remote Similarity	NPD6118	Approved
0.6429	Remote Similarity	NPD6114	Approved
0.6413	Remote Similarity	NPD7515	Phase 2
0.6404	Remote Similarity	NPD5690	Phase 2
0.6404	Remote Similarity	NPD4694	Approved
0.6404	Remote Similarity	NPD5280	Approved
0.6395	Remote Similarity	NPD4139	Approved
0.6395	Remote Similarity	NPD4692	Approved
0.6392	Remote Similarity	NPD5223	Approved
0.6364	Remote Similarity	NPD3668	Phase 3
0.6329	Remote Similarity	NPD6705	Phase 1
0.6329	Remote Similarity	NPD5360	Phase 3
0.6329	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD5224	Approved
0.6327	Remote Similarity	NPD5226	Approved
0.6327	Remote Similarity	NPD4633	Approved
0.6327	Remote Similarity	NPD5225	Approved
0.6327	Remote Similarity	NPD7632	Discontinued
0.6316	Remote Similarity	NPD5222	Approved
0.6316	Remote Similarity	NPD4697	Phase 3
0.6316	Remote Similarity	NPD5221	Approved
0.6316	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.63	Remote Similarity	NPD6675	Approved
0.63	Remote Similarity	NPD5739	Approved
0.63	Remote Similarity	NPD6402	Approved
0.63	Remote Similarity	NPD7128	Approved
0.6296	Remote Similarity	NPD5777	Approved
0.6282	Remote Similarity	NPD4224	Phase 2
0.6265	Remote Similarity	NPD3703	Phase 2
0.6265	Remote Similarity	NPD3702	Approved
0.6263	Remote Similarity	NPD5174	Approved
0.6263	Remote Similarity	NPD4754	Approved
0.6263	Remote Similarity	NPD5175	Approved
0.625	Remote Similarity	NPD5173	Approved
0.625	Remote Similarity	NPD342	Phase 1
0.6237	Remote Similarity	NPD7637	Suspended
0.6235	Remote Similarity	NPD3617	Approved
0.6222	Remote Similarity	NPD4519	Discontinued
0.6222	Remote Similarity	NPD4623	Approved
0.6222	Remote Similarity	NPD6098	Approved
0.6211	Remote Similarity	NPD5695	Phase 3
0.6186	Remote Similarity	NPD5696	Approved
0.6184	Remote Similarity	NPD368	Approved
0.6176	Remote Similarity	NPD7320	Approved
0.6176	Remote Similarity	NPD6881	Approved
0.6176	Remote Similarity	NPD6899	Approved
0.6139	Remote Similarity	NPD4768	Approved
0.6139	Remote Similarity	NPD4767	Approved
0.6129	Remote Similarity	NPD7136	Phase 2
0.6117	Remote Similarity	NPD6372	Approved
0.6117	Remote Similarity	NPD6373	Approved
0.6105	Remote Similarity	NPD7748	Approved
0.6098	Remote Similarity	NPD6081	Approved
0.6087	Remote Similarity	NPD5737	Approved
0.6087	Remote Similarity	NPD6672	Approved
0.6078	Remote Similarity	NPD5697	Approved
0.6078	Remote Similarity	NPD6412	Phase 2
0.6078	Remote Similarity	NPD5701	Approved
0.6067	Remote Similarity	NPD5331	Approved
0.6067	Remote Similarity	NPD5362	Discontinued
0.6067	Remote Similarity	NPD5332	Approved
0.6064	Remote Similarity	NPD5284	Approved
0.6064	Remote Similarity	NPD5281	Approved
0.6061	Remote Similarity	NPD4159	Approved
0.6058	Remote Similarity	NPD7290	Approved
0.6058	Remote Similarity	NPD6883	Approved
0.6058	Remote Similarity	NPD7102	Approved
0.6047	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD3671	Phase 1
0.6044	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD8133	Approved
0.6029	Remote Similarity	NPD384	Approved
0.6029	Remote Similarity	NPD385	Approved
0.6023	Remote Similarity	NPD4790	Discontinued
0.6022	Remote Similarity	NPD6904	Approved
0.6022	Remote Similarity	NPD6673	Approved
0.6022	Remote Similarity	NPD6080	Approved
0.602	Remote Similarity	NPD5290	Discontinued
0.6019	Remote Similarity	NPD5128	Approved
0.6019	Remote Similarity	NPD6011	Approved
0.6019	Remote Similarity	NPD4729	Approved
0.6019	Remote Similarity	NPD4730	Approved
0.6	Remote Similarity	NPD8130	Phase 1
0.6	Remote Similarity	NPD6869	Approved
0.6	Remote Similarity	NPD6617	Approved
0.6	Remote Similarity	NPD6650	Approved
0.6	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6649	Approved

Structure

NPC164045 OpenBabel07101719242D 21 24 0 0 1 0 0 0 0 0999 V2000 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2579 -0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8868 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 6 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 16 19 1 6 0 0 0 16 20 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 19 4 1 6 0 0 0 20 11 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3426524
ZINC

Physicochemical Properties

Molecular Weight:	288.25
ALogP:	1.2371
MLogP:	3.55
XLogP:	6.671
# Rotatable Bonds:	4
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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