NPASS Natural Product

Natural Product: NPC82635

Natural Product ID:	NPC82635
Common Name:	Camphoratin I
IUPAC Name:	(5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Synonyms:	Camphoratin I
Molecular Formula:	C28H44O2
Standard InCHIKey:	HCQKGAYOZHKURE-TVBBQBQJSA-N
Standard InCHI:	InChI=1S/C28H44O2/c1-18(20(3)17-29)6-7-19(2)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h6-7,9,18-21,24-26,29H,8,10-17H2,1-5H3/b7-6+/t18-,19+,20+,21-,24+,25-,26-,27-,28+/m0/s1
Canonical SMILES:	OC[C@H]([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO14403	Taiwanofungus camphoratus	Species	Coriolaceae	Eukaryota	fruiting body	PMID[21115251]
NPO14403	Taiwanofungus camphoratus	Species	Coriolaceae	Eukaryota	fruiting body	PMID[21028898]
NPO14403	Taiwanofungus camphoratus	Species	Coriolaceae	Eukaryota	fruit body	PMID[21028898]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	12700	nM	21115251
NPT2	Others	Unspecified		IC50	=	17500	nM	21115251
NPT34	Cell Line	BV-2	Mus musculus	IC50	=	12700	nM	21028898
NPT2	Others	Unspecified		IC50	=	17500	nM	21028898

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 NPC82635 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	619
0.2-0.3	3960
0.3-0.4	11659
0.4-0.5	5445
0.5-0.6	4638
0.6-0.7	2931
0.7-0.8	1331
0.8-0.85	162
0.85-0.9	60
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8987	High Similarity	NPC221758
0.8987	High Similarity	NPC85774
0.8987	High Similarity	NPC214043
0.8987	High Similarity	NPC59453
0.8987	High Similarity	NPC82902
0.8961	High Similarity	NPC472478
0.8889	High Similarity	NPC93778
0.8889	High Similarity	NPC58063
0.8889	High Similarity	NPC182815
0.8875	High Similarity	NPC469948
0.8875	High Similarity	NPC471224
0.8875	High Similarity	NPC474218
0.8846	High Similarity	NPC4166
0.8765	High Similarity	NPC145879
0.8765	High Similarity	NPC469994
0.8765	High Similarity	NPC475022
0.8765	High Similarity	NPC222613
0.8765	High Similarity	NPC118648
0.8765	High Similarity	NPC474778
0.8765	High Similarity	NPC474732
0.8765	High Similarity	NPC51014
0.8765	High Similarity	NPC474733
0.8765	High Similarity	NPC31564
0.875	High Similarity	NPC20610
0.875	High Similarity	NPC237712
0.875	High Similarity	NPC473246
0.8734	High Similarity	NPC311092
0.8734	High Similarity	NPC151519
0.8675	High Similarity	NPC2983
0.8659	High Similarity	NPC475740
0.8659	High Similarity	NPC96496
0.8659	High Similarity	NPC317590
0.8659	High Similarity	NPC90652
0.8649	High Similarity	NPC470078
0.8649	High Similarity	NPC115023
0.8642	High Similarity	NPC474083
0.8625	High Similarity	NPC41539
0.8608	High Similarity	NPC147066
0.859	High Similarity	NPC215843
0.859	High Similarity	NPC472490
0.8571	High Similarity	NPC91665
0.8571	High Similarity	NPC320026
0.8554	High Similarity	NPC470417
0.8554	High Similarity	NPC328313
0.8537	High Similarity	NPC473168
0.8537	High Similarity	NPC155011
0.8533	High Similarity	NPC303613
0.8533	High Similarity	NPC474228
0.8533	High Similarity	NPC251705
0.8519	High Similarity	NPC321187
0.8519	High Similarity	NPC329043
0.8519	High Similarity	NPC161423
0.8519	High Similarity	NPC58841
0.8519	High Similarity	NPC227064
0.8514	High Similarity	NPC40574
0.8514	High Similarity	NPC35734
0.8514	High Similarity	NPC282593
0.8514	High Similarity	NPC159577
0.8514	High Similarity	NPC307176
0.85	High Similarity	NPC320514
0.8481	Intermediate Similarity	NPC474509
0.8481	Intermediate Similarity	NPC2482
0.8472	Intermediate Similarity	NPC323005
0.8471	Intermediate Similarity	NPC272746
0.8471	Intermediate Similarity	NPC475806
0.8462	Intermediate Similarity	NPC470052
0.8452	Intermediate Similarity	NPC309603
0.8452	Intermediate Similarity	NPC32830
0.8452	Intermediate Similarity	NPC473999
0.8452	Intermediate Similarity	NPC477943
0.8452	Intermediate Similarity	NPC474245
0.8452	Intermediate Similarity	NPC186688
0.8452	Intermediate Similarity	NPC76879
0.8452	Intermediate Similarity	NPC268406
0.8452	Intermediate Similarity	NPC1015
0.8452	Intermediate Similarity	NPC31985
0.8452	Intermediate Similarity	NPC26959
0.8442	Intermediate Similarity	NPC69408
0.8434	Intermediate Similarity	NPC136548
0.8434	Intermediate Similarity	NPC142361
0.8434	Intermediate Similarity	NPC474684
0.8421	Intermediate Similarity	NPC309852
0.8415	Intermediate Similarity	NPC472940
0.8415	Intermediate Similarity	NPC472931
0.8415	Intermediate Similarity	NPC29447
0.8415	Intermediate Similarity	NPC470574
0.84	Intermediate Similarity	NPC305501
0.84	Intermediate Similarity	NPC54123
0.84	Intermediate Similarity	NPC234707
0.8395	Intermediate Similarity	NPC278648
0.8395	Intermediate Similarity	NPC476082
0.8378	Intermediate Similarity	NPC139397
0.8375	Intermediate Similarity	NPC3915
0.8375	Intermediate Similarity	NPC38350
0.8375	Intermediate Similarity	NPC201912
0.8372	Intermediate Similarity	NPC474736
0.8372	Intermediate Similarity	NPC474807
0.8354	Intermediate Similarity	NPC477371
0.8354	Intermediate Similarity	NPC474113
0.8354	Intermediate Similarity	NPC201459
0.8353	Intermediate Similarity	NPC171441
0.8353	Intermediate Similarity	NPC48010
0.8333	Intermediate Similarity	NPC471722
0.8333	Intermediate Similarity	NPC328539
0.8333	Intermediate Similarity	NPC325946
0.8333	Intermediate Similarity	NPC193360
0.8333	Intermediate Similarity	NPC53911
0.8313	Intermediate Similarity	NPC20688
0.8313	Intermediate Similarity	NPC72133
0.8313	Intermediate Similarity	NPC327115
0.8313	Intermediate Similarity	NPC89077
0.8313	Intermediate Similarity	NPC94755
0.8312	Intermediate Similarity	NPC293803
0.8293	Intermediate Similarity	NPC33913
0.8293	Intermediate Similarity	NPC165064
0.8293	Intermediate Similarity	NPC472265
0.8289	Intermediate Similarity	NPC470044
0.8289	Intermediate Similarity	NPC470045
0.8276	Intermediate Similarity	NPC8993
0.8272	Intermediate Similarity	NPC310989
0.8272	Intermediate Similarity	NPC260956
0.8272	Intermediate Similarity	NPC472239
0.8272	Intermediate Similarity	NPC193347
0.8267	Intermediate Similarity	NPC2634
0.8267	Intermediate Similarity	NPC251929
0.8267	Intermediate Similarity	NPC477856
0.8267	Intermediate Similarity	NPC260040
0.8267	Intermediate Similarity	NPC214770
0.8267	Intermediate Similarity	NPC265782
0.8256	Intermediate Similarity	NPC473998
0.8256	Intermediate Similarity	NPC262870
0.8256	Intermediate Similarity	NPC154101
0.8235	Intermediate Similarity	NPC86319
0.8235	Intermediate Similarity	NPC275740
0.8235	Intermediate Similarity	NPC475921
0.8235	Intermediate Similarity	NPC310010
0.8235	Intermediate Similarity	NPC474570
0.8235	Intermediate Similarity	NPC474704
0.8235	Intermediate Similarity	NPC326627
0.8214	Intermediate Similarity	NPC159046
0.8214	Intermediate Similarity	NPC233836
0.8214	Intermediate Similarity	NPC187376
0.8214	Intermediate Similarity	NPC472481
0.8214	Intermediate Similarity	NPC472482
0.8214	Intermediate Similarity	NPC141292
0.8214	Intermediate Similarity	NPC472484
0.8194	Intermediate Similarity	NPC469662
0.8193	Intermediate Similarity	NPC202868
0.8182	Intermediate Similarity	NPC255021
0.8171	Intermediate Similarity	NPC69279
0.8171	Intermediate Similarity	NPC470046
0.8171	Intermediate Similarity	NPC83569
0.8171	Intermediate Similarity	NPC470047
0.8161	Intermediate Similarity	NPC475255
0.8148	Intermediate Similarity	NPC121984
0.8148	Intermediate Similarity	NPC474484
0.8148	Intermediate Similarity	NPC477372
0.8148	Intermediate Similarity	NPC103754
0.8148	Intermediate Similarity	NPC14151
0.814	Intermediate Similarity	NPC191684
0.814	Intermediate Similarity	NPC85173
0.814	Intermediate Similarity	NPC126993
0.814	Intermediate Similarity	NPC69622
0.814	Intermediate Similarity	NPC129913
0.8125	Intermediate Similarity	NPC170793
0.8125	Intermediate Similarity	NPC90965
0.8118	Intermediate Similarity	NPC310752
0.8118	Intermediate Similarity	NPC292491
0.8118	Intermediate Similarity	NPC131470
0.8118	Intermediate Similarity	NPC44181
0.8118	Intermediate Similarity	NPC143767
0.8118	Intermediate Similarity	NPC471724
0.8101	Intermediate Similarity	NPC470557
0.8101	Intermediate Similarity	NPC106078
0.8095	Intermediate Similarity	NPC55309
0.8095	Intermediate Similarity	NPC28252
0.8077	Intermediate Similarity	NPC473171
0.8077	Intermediate Similarity	NPC255650
0.8072	Intermediate Similarity	NPC476038
0.8072	Intermediate Similarity	NPC180834
0.8072	Intermediate Similarity	NPC473157
0.8072	Intermediate Similarity	NPC194937
0.8072	Intermediate Similarity	NPC144258
0.8068	Intermediate Similarity	NPC209662
0.8068	Intermediate Similarity	NPC174051
0.8068	Intermediate Similarity	NPC67831
0.8068	Intermediate Similarity	NPC292793
0.8068	Intermediate Similarity	NPC196485
0.8068	Intermediate Similarity	NPC111015
0.8068	Intermediate Similarity	NPC245972
0.8056	Intermediate Similarity	NPC202118
0.8056	Intermediate Similarity	NPC197238
0.8049	Intermediate Similarity	NPC133391
0.8049	Intermediate Similarity	NPC472867
0.8049	Intermediate Similarity	NPC142253
0.8049	Intermediate Similarity	NPC3511
0.8049	Intermediate Similarity	NPC48362
0.8049	Intermediate Similarity	NPC212083
0.8049	Intermediate Similarity	NPC145143
0.8049	Intermediate Similarity	NPC477858

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC82635 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	1044
0.2-0.3	4101
0.3-0.4	2750
0.4-0.5	637
0.5-0.6	194
0.6-0.7	167
0.7-0.8	133
0.8-0.85	15
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8987	High Similarity	NPD4786	Approved
0.8734	High Similarity	NPD3667	Approved
0.8519	High Similarity	NPD3133	Approved
0.8519	High Similarity	NPD3666	Approved
0.8519	High Similarity	NPD3665	Phase 1
0.8514	High Similarity	NPD4747	Approved
0.8471	Intermediate Similarity	NPD6079	Approved
0.8452	Intermediate Similarity	NPD5328	Approved
0.8378	Intermediate Similarity	NPD4137	Phase 3
0.8313	Intermediate Similarity	NPD3618	Phase 1
0.8272	Intermediate Similarity	NPD4221	Approved
0.8272	Intermediate Similarity	NPD4223	Phase 3
0.8267	Intermediate Similarity	NPD4691	Approved
0.8243	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD4753	Phase 2
0.8193	Intermediate Similarity	NPD5329	Approved
0.8182	Intermediate Similarity	NPD4687	Approved
0.8182	Intermediate Similarity	NPD5733	Approved
0.8182	Intermediate Similarity	NPD4058	Approved
0.8095	Intermediate Similarity	NPD5279	Phase 3
0.8072	Intermediate Similarity	NPD4197	Approved
0.7978	Intermediate Similarity	NPD5210	Approved
0.7978	Intermediate Similarity	NPD4629	Approved
0.7955	Intermediate Similarity	NPD6399	Phase 3
0.7955	Intermediate Similarity	NPD4202	Approved
0.7952	Intermediate Similarity	NPD4788	Approved
0.7922	Intermediate Similarity	NPD5276	Approved
0.7889	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7889	Intermediate Similarity	NPD5222	Approved
0.7889	Intermediate Similarity	NPD5221	Approved
0.7882	Intermediate Similarity	NPD4693	Phase 3
0.7882	Intermediate Similarity	NPD4690	Approved
0.7882	Intermediate Similarity	NPD5690	Phase 2
0.7882	Intermediate Similarity	NPD4689	Approved
0.7882	Intermediate Similarity	NPD4688	Approved
0.7882	Intermediate Similarity	NPD4138	Approved
0.7882	Intermediate Similarity	NPD5205	Approved
0.7857	Intermediate Similarity	NPD3668	Phase 3
0.7848	Intermediate Similarity	NPD6942	Approved
0.7848	Intermediate Similarity	NPD7339	Approved
0.7802	Intermediate Similarity	NPD6083	Phase 2
0.7802	Intermediate Similarity	NPD5173	Approved
0.7802	Intermediate Similarity	NPD6084	Phase 2
0.7778	Intermediate Similarity	NPD3617	Approved
0.7701	Intermediate Similarity	NPD6672	Approved
0.7701	Intermediate Similarity	NPD5737	Approved
0.7692	Intermediate Similarity	NPD4697	Phase 3
0.7683	Intermediate Similarity	NPD4195	Approved
0.7674	Intermediate Similarity	NPD5280	Approved
0.7674	Intermediate Similarity	NPD6409	Approved
0.7674	Intermediate Similarity	NPD7334	Approved
0.7674	Intermediate Similarity	NPD5330	Approved
0.7674	Intermediate Similarity	NPD7146	Approved
0.7674	Intermediate Similarity	NPD7521	Approved
0.7674	Intermediate Similarity	NPD6684	Approved
0.7674	Intermediate Similarity	NPD4694	Approved
0.7634	Intermediate Similarity	NPD5286	Approved
0.7634	Intermediate Similarity	NPD4696	Approved
0.7634	Intermediate Similarity	NPD5285	Approved
0.7609	Intermediate Similarity	NPD4755	Approved
0.7564	Intermediate Similarity	NPD7143	Approved
0.7564	Intermediate Similarity	NPD7144	Approved
0.7561	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD5223	Approved
0.7531	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6903	Approved
0.75	Intermediate Similarity	NPD4784	Approved
0.75	Intermediate Similarity	NPD4785	Approved
0.75	Intermediate Similarity	NPD4692	Approved
0.75	Intermediate Similarity	NPD4139	Approved
0.75	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD5226	Approved
0.7474	Intermediate Similarity	NPD5224	Approved
0.7474	Intermediate Similarity	NPD4633	Approved
0.7474	Intermediate Similarity	NPD5211	Phase 2
0.7474	Intermediate Similarity	NPD5225	Approved
0.7471	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4623	Approved
0.7471	Intermediate Similarity	NPD6098	Approved
0.7471	Intermediate Similarity	NPD4519	Discontinued
0.7468	Intermediate Similarity	NPD7152	Approved
0.7468	Intermediate Similarity	NPD7150	Approved
0.7468	Intermediate Similarity	NPD4243	Approved
0.7468	Intermediate Similarity	NPD7151	Approved
0.7447	Intermediate Similarity	NPD4700	Approved
0.7444	Intermediate Similarity	NPD5281	Approved
0.7444	Intermediate Similarity	NPD7515	Phase 2
0.7444	Intermediate Similarity	NPD5284	Approved
0.7436	Intermediate Similarity	NPD6923	Approved
0.7436	Intermediate Similarity	NPD6922	Approved
0.7396	Intermediate Similarity	NPD5175	Approved
0.7396	Intermediate Similarity	NPD5174	Approved
0.7391	Intermediate Similarity	NPD5695	Phase 3
0.7381	Intermediate Similarity	NPD4695	Discontinued
0.7381	Intermediate Similarity	NPD7525	Registered
0.7368	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD4789	Approved
0.734	Intermediate Similarity	NPD5696	Approved
0.732	Intermediate Similarity	NPD5141	Approved
0.7284	Intermediate Similarity	NPD6926	Approved
0.7284	Intermediate Similarity	NPD6924	Approved
0.7273	Intermediate Similarity	NPD6881	Approved
0.7273	Intermediate Similarity	NPD6899	Approved
0.725	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7128	Approved
0.7245	Intermediate Similarity	NPD6675	Approved
0.7245	Intermediate Similarity	NPD6402	Approved
0.7245	Intermediate Similarity	NPD5739	Approved
0.7229	Intermediate Similarity	NPD6932	Approved
0.7222	Intermediate Similarity	NPD6904	Approved
0.7222	Intermediate Similarity	NPD6080	Approved
0.7222	Intermediate Similarity	NPD6673	Approved
0.7216	Intermediate Similarity	NPD4754	Approved
0.7172	Intermediate Similarity	NPD5697	Approved
0.7143	Intermediate Similarity	NPD7145	Approved
0.7143	Intermediate Similarity	NPD4096	Approved
0.7129	Intermediate Similarity	NPD7102	Approved
0.7129	Intermediate Similarity	NPD6883	Approved
0.7129	Intermediate Similarity	NPD7290	Approved
0.7126	Intermediate Similarity	NPD3527	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4244	Approved
0.7125	Intermediate Similarity	NPD4245	Approved
0.7111	Intermediate Similarity	NPD4518	Approved
0.7111	Intermediate Similarity	NPD5208	Approved
0.7108	Intermediate Similarity	NPD6933	Approved
0.71	Intermediate Similarity	NPD6011	Approved
0.71	Intermediate Similarity	NPD4730	Approved
0.71	Intermediate Similarity	NPD5168	Approved
0.71	Intermediate Similarity	NPD7320	Approved
0.71	Intermediate Similarity	NPD4729	Approved
0.7097	Intermediate Similarity	NPD7748	Approved
0.7071	Intermediate Similarity	NPD4767	Approved
0.7071	Intermediate Similarity	NPD4768	Approved
0.7059	Intermediate Similarity	NPD6869	Approved
0.7059	Intermediate Similarity	NPD6617	Approved
0.7059	Intermediate Similarity	NPD6650	Approved
0.7059	Intermediate Similarity	NPD6847	Approved
0.7059	Intermediate Similarity	NPD6649	Approved
0.7059	Intermediate Similarity	NPD8130	Phase 1
0.703	Intermediate Similarity	NPD6373	Approved
0.703	Intermediate Similarity	NPD6014	Approved
0.703	Intermediate Similarity	NPD6372	Approved
0.703	Intermediate Similarity	NPD6013	Approved
0.703	Intermediate Similarity	NPD6012	Approved
0.7024	Intermediate Similarity	NPD6925	Approved
0.7024	Intermediate Similarity	NPD5776	Phase 2
0.7021	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3698	Phase 2
0.7	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6412	Phase 2
0.7	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5701	Approved
0.699	Remote Similarity	NPD8297	Approved
0.699	Remote Similarity	NPD6882	Approved
0.6989	Remote Similarity	NPD5133	Approved
0.6988	Remote Similarity	NPD4190	Phase 3
0.6988	Remote Similarity	NPD5275	Approved
0.6977	Remote Similarity	NPD7514	Phase 3
0.6977	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD4634	Approved
0.6961	Remote Similarity	NPD5247	Approved
0.6961	Remote Similarity	NPD5135	Approved
0.6961	Remote Similarity	NPD5248	Approved
0.6961	Remote Similarity	NPD5169	Approved
0.6961	Remote Similarity	NPD5250	Approved
0.6961	Remote Similarity	NPD5249	Phase 3
0.6961	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD5251	Approved
0.6957	Remote Similarity	NPD5207	Approved
0.6941	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5091	Approved
0.6931	Remote Similarity	NPD5128	Approved
0.6897	Remote Similarity	NPD6902	Approved
0.6893	Remote Similarity	NPD5127	Approved
0.6893	Remote Similarity	NPD5215	Approved
0.6893	Remote Similarity	NPD5216	Approved
0.6893	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD5217	Approved
0.6882	Remote Similarity	NPD8035	Phase 2
0.6882	Remote Similarity	NPD5694	Approved
0.6882	Remote Similarity	NPD7637	Suspended
0.6882	Remote Similarity	NPD8034	Phase 2
0.6882	Remote Similarity	NPD5693	Phase 1
0.6882	Remote Similarity	NPD6050	Approved
0.6875	Remote Similarity	NPD5360	Phase 3
0.6875	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7902	Approved
0.6867	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6683	Phase 2
0.686	Remote Similarity	NPD6929	Approved
0.686	Remote Similarity	NPD7645	Phase 2
0.6848	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD7638	Approved
0.6792	Remote Similarity	NPD6868	Approved
0.6782	Remote Similarity	NPD7332	Phase 2
0.6782	Remote Similarity	NPD5368	Approved
0.6782	Remote Similarity	NPD6931	Approved

Structure

CID82635 OpenBabel06191715422D 30 33 0 0 1 0 0 0 0 0999 V2000 -3.2057 4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 6.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 3.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 4.7064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3817 2.9253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5721 5.5969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6895 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 1.9503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5358 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 0.4877 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 -2.5361 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9386 6.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 1 1 1 0 0 0 18 20 1 0 0 0 0 19 2 1 1 0 0 0 19 24 1 0 0 0 0 20 3 1 1 0 0 0 21 27 1 6 0 0 0 22 30 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 6 0 0 0 25 28 1 6 0 0 0 26 27 1 6 0 0 0 27 4 1 6 0 0 0 28 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900844
ChEMBL	CHEMBL1641972
ZINC

Physicochemical Properties

Molecular Weight:	412.33
ALogP:	1.3935
MLogP:	4.32
XLogP:	8.307
# Rotatable Bonds:	11
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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