NPASS Natural Product

Natural Product: NPC127082

Natural Product ID:	NPC127082
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H15NO4
Standard InCHIKey:	KCDCNGXPPGQERR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
Canonical SMILES:	OC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
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
NPO29559	Cinnamomi ramulus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT874	Individual Protein	Monocarboxylate transporter 4	Homo sapiens	Ratio IC50	=	50		24095010
NPT2245	Cell Line	SiHa	Homo sapiens	EC50	=	1200	nM	24095010
NPT874	Individual Protein	Monocarboxylate transporter 4	Homo sapiens	IC50	=	730	nM	24095010

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 NPC127082 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	243
0.1-0.2	1276
0.2-0.3	5262
0.3-0.4	7397
0.4-0.5	5453
0.5-0.6	10116
0.6-0.7	1101
0.7-0.8	41
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7737	Intermediate Similarity	NPC15987
0.7565	Intermediate Similarity	NPC301292
0.7565	Intermediate Similarity	NPC313112
0.7526	Intermediate Similarity	NPC234933
0.7475	Intermediate Similarity	NPC305542
0.7461	Intermediate Similarity	NPC288759
0.7437	Intermediate Similarity	NPC30749
0.7398	Intermediate Similarity	NPC198160
0.7354	Intermediate Similarity	NPC206109
0.7354	Intermediate Similarity	NPC114039
0.7316	Intermediate Similarity	NPC471825
0.7313	Intermediate Similarity	NPC176113
0.7302	Intermediate Similarity	NPC28510
0.73	Intermediate Similarity	NPC116178
0.7273	Intermediate Similarity	NPC329567
0.7273	Intermediate Similarity	NPC330683
0.7264	Intermediate Similarity	NPC217903
0.7264	Intermediate Similarity	NPC321166
0.725	Intermediate Similarity	NPC218303
0.7249	Intermediate Similarity	NPC474059
0.7231	Intermediate Similarity	NPC232600
0.7222	Intermediate Similarity	NPC212123
0.7216	Intermediate Similarity	NPC241263
0.7177	Intermediate Similarity	NPC13249
0.7151	Intermediate Similarity	NPC204867
0.7151	Intermediate Similarity	NPC327005
0.715	Intermediate Similarity	NPC303214
0.712	Intermediate Similarity	NPC1820
0.7111	Intermediate Similarity	NPC299582
0.7097	Intermediate Similarity	NPC241704
0.7049	Intermediate Similarity	NPC471604
0.7031	Intermediate Similarity	NPC22476
0.703	Intermediate Similarity	NPC474366
0.7026	Intermediate Similarity	NPC472191
0.7021	Intermediate Similarity	NPC32154
0.7019	Intermediate Similarity	NPC329830
0.7016	Intermediate Similarity	NPC477186
0.7016	Intermediate Similarity	NPC320088
0.7005	Intermediate Similarity	NPC298320
0.7	Intermediate Similarity	NPC276674
0.7	Intermediate Similarity	NPC33902
0.6979	Remote Similarity	NPC474904
0.6961	Remote Similarity	NPC127996
0.695	Remote Similarity	NPC87714
0.6943	Remote Similarity	NPC475411
0.6943	Remote Similarity	NPC203628
0.6938	Remote Similarity	NPC7560
0.6919	Remote Similarity	NPC67904
0.6912	Remote Similarity	NPC295479
0.6912	Remote Similarity	NPC220241
0.6907	Remote Similarity	NPC473004
0.6904	Remote Similarity	NPC17677
0.6898	Remote Similarity	NPC285941
0.6897	Remote Similarity	NPC475133
0.6891	Remote Similarity	NPC473569
0.689	Remote Similarity	NPC128115
0.6888	Remote Similarity	NPC162653
0.6888	Remote Similarity	NPC170333
0.6878	Remote Similarity	NPC190461
0.6872	Remote Similarity	NPC78284
0.6863	Remote Similarity	NPC269449
0.6816	Remote Similarity	NPC41216
0.6812	Remote Similarity	NPC148391
0.6809	Remote Similarity	NPC477187
0.6806	Remote Similarity	NPC179704
0.6796	Remote Similarity	NPC119722
0.6788	Remote Similarity	NPC21425
0.6771	Remote Similarity	NPC249405
0.6765	Remote Similarity	NPC470931
0.6763	Remote Similarity	NPC114468
0.6762	Remote Similarity	NPC219397
0.6761	Remote Similarity	NPC115588
0.6751	Remote Similarity	NPC230313
0.675	Remote Similarity	NPC127178
0.6738	Remote Similarity	NPC477185
0.6737	Remote Similarity	NPC70092
0.6736	Remote Similarity	NPC262725
0.6731	Remote Similarity	NPC189661
0.6731	Remote Similarity	NPC2905
0.673	Remote Similarity	NPC10653
0.673	Remote Similarity	NPC318525
0.6729	Remote Similarity	NPC285254
0.6729	Remote Similarity	NPC26928
0.6721	Remote Similarity	NPC199737
0.672	Remote Similarity	NPC9475
0.6718	Remote Similarity	NPC312531
0.6716	Remote Similarity	NPC471489
0.6714	Remote Similarity	NPC134702
0.6714	Remote Similarity	NPC182853
0.6712	Remote Similarity	NPC469722
0.6702	Remote Similarity	NPC288305
0.6702	Remote Similarity	NPC116096
0.6702	Remote Similarity	NPC309692
0.6701	Remote Similarity	NPC302001
0.67	Remote Similarity	NPC133156
0.67	Remote Similarity	NPC475147
0.6699	Remote Similarity	NPC470002
0.6699	Remote Similarity	NPC470001
0.6698	Remote Similarity	NPC99724
0.6698	Remote Similarity	NPC248903
0.6685	Remote Similarity	NPC144691
0.6684	Remote Similarity	NPC473007
0.6683	Remote Similarity	NPC161804
0.6667	Remote Similarity	NPC168153
0.6667	Remote Similarity	NPC148124
0.6667	Remote Similarity	NPC126556
0.6652	Remote Similarity	NPC151171
0.6651	Remote Similarity	NPC174760
0.665	Remote Similarity	NPC193906
0.665	Remote Similarity	NPC23080
0.665	Remote Similarity	NPC100863
0.6649	Remote Similarity	NPC287588
0.6649	Remote Similarity	NPC474881
0.6648	Remote Similarity	NPC295691
0.6648	Remote Similarity	NPC278799
0.6648	Remote Similarity	NPC276588
0.6648	Remote Similarity	NPC204828
0.6648	Remote Similarity	NPC127674
0.6648	Remote Similarity	NPC189266
0.6648	Remote Similarity	NPC249797
0.6648	Remote Similarity	NPC184026
0.6648	Remote Similarity	NPC193949
0.6648	Remote Similarity	NPC2413
0.6648	Remote Similarity	NPC469817
0.6648	Remote Similarity	NPC172765
0.6648	Remote Similarity	NPC39701
0.6648	Remote Similarity	NPC54379
0.6648	Remote Similarity	NPC110416
0.6648	Remote Similarity	NPC5238
0.6648	Remote Similarity	NPC207757
0.6635	Remote Similarity	NPC77777
0.6635	Remote Similarity	NPC159815
0.6634	Remote Similarity	NPC478075
0.6633	Remote Similarity	NPC473008
0.6633	Remote Similarity	NPC469437
0.6633	Remote Similarity	NPC174629
0.663	Remote Similarity	NPC221864
0.662	Remote Similarity	NPC76478
0.662	Remote Similarity	NPC128476
0.662	Remote Similarity	NPC118189
0.6618	Remote Similarity	NPC476651
0.6616	Remote Similarity	NPC203972
0.6608	Remote Similarity	NPC470441
0.6604	Remote Similarity	NPC288110
0.6604	Remote Similarity	NPC37957
0.6601	Remote Similarity	NPC291535
0.6601	Remote Similarity	NPC475112
0.6601	Remote Similarity	NPC475085
0.6595	Remote Similarity	NPC235143
0.6595	Remote Similarity	NPC119649
0.6595	Remote Similarity	NPC205255
0.6595	Remote Similarity	NPC271388
0.6595	Remote Similarity	NPC230956
0.6584	Remote Similarity	NPC11017
0.6579	Remote Similarity	NPC288943
0.6575	Remote Similarity	NPC476579
0.6573	Remote Similarity	NPC476069
0.657	Remote Similarity	NPC477160
0.6568	Remote Similarity	NPC231382
0.6564	Remote Similarity	NPC475981
0.6564	Remote Similarity	NPC474746
0.6559	Remote Similarity	NPC24954
0.6559	Remote Similarity	NPC80759
0.6559	Remote Similarity	NPC79402
0.6553	Remote Similarity	NPC308943
0.655	Remote Similarity	NPC477258
0.6548	Remote Similarity	NPC166979
0.654	Remote Similarity	NPC234772
0.6537	Remote Similarity	NPC268077
0.6536	Remote Similarity	NPC16107
0.6536	Remote Similarity	NPC210437
0.6536	Remote Similarity	NPC106295
0.6536	Remote Similarity	NPC51957
0.6536	Remote Similarity	NPC476144
0.6535	Remote Similarity	NPC212163
0.6534	Remote Similarity	NPC308197
0.6528	Remote Similarity	NPC19175
0.6526	Remote Similarity	NPC222046
0.6524	Remote Similarity	NPC59567
0.6524	Remote Similarity	NPC324144
0.6524	Remote Similarity	NPC268223
0.6522	Remote Similarity	NPC205926
0.6522	Remote Similarity	NPC207873
0.6522	Remote Similarity	NPC100573
0.6519	Remote Similarity	NPC97221
0.6519	Remote Similarity	NPC88249
0.6519	Remote Similarity	NPC151895
0.6519	Remote Similarity	NPC220858
0.6519	Remote Similarity	NPC192768
0.651	Remote Similarity	NPC287152
0.6509	Remote Similarity	NPC169402
0.6509	Remote Similarity	NPC283079
0.6508	Remote Similarity	NPC112336
0.6508	Remote Similarity	NPC474814
0.6505	Remote Similarity	NPC477161
0.6505	Remote Similarity	NPC166014
0.6505	Remote Similarity	NPC27410
0.6505	Remote Similarity	NPC195787
0.6505	Remote Similarity	NPC476106
0.6505	Remote Similarity	NPC246140

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC127082 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	173
0.1-0.2	679
0.2-0.3	1007
0.3-0.4	1349
0.4-0.5	2744
0.5-0.6	2663
0.6-0.7	528
0.7-0.8	18
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7749	Intermediate Similarity	NPD3298	Approved
0.7672	Intermediate Similarity	NPD3297	Approved
0.7556	Intermediate Similarity	NPD3793	Phase 3
0.7418	Intermediate Similarity	NPD5900	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD5521	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2907	Approved
0.7273	Intermediate Similarity	NPD2906	Approved
0.7255	Intermediate Similarity	NPD5496	Approved
0.7151	Intermediate Similarity	NPD955	Approved
0.7135	Intermediate Similarity	NPD1012	Discontinued
0.7128	Intermediate Similarity	NPD6874	Approved
0.7105	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD1945	Phase 1
0.7071	Intermediate Similarity	NPD7064	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6357	Discontinued
0.7011	Intermediate Similarity	NPD2248	Approved
0.7011	Intermediate Similarity	NPD2246	Approved
0.6983	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD7479	Phase 2
0.6935	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD5928	Phase 1
0.6885	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD3912	Discontinued
0.6866	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD5860	Discontinued
0.6853	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5937	Approved
0.6818	Remote Similarity	NPD2335	Discontinued
0.6811	Remote Similarity	NPD5186	Approved
0.6811	Remote Similarity	NPD5183	Approved
0.681	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6667	Approved
0.68	Remote Similarity	NPD6666	Approved
0.6798	Remote Similarity	NPD4596	Phase 1
0.6798	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD3251	Approved
0.6788	Remote Similarity	NPD3120	Approved
0.6788	Remote Similarity	NPD3119	Phase 1
0.6776	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD8167	Discontinued
0.6769	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4022	Approved
0.6765	Remote Similarity	NPD8027	Approved
0.6765	Remote Similarity	NPD4082	Approved
0.6765	Remote Similarity	NPD3472	Approved
0.6757	Remote Similarity	NPD6457	Approved
0.6753	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5587	Approved
0.6734	Remote Similarity	NPD4668	Phase 2
0.673	Remote Similarity	NPD3437	Discontinued
0.6729	Remote Similarity	NPD7186	Phase 3
0.6722	Remote Similarity	NPD6585	Discontinued
0.6702	Remote Similarity	NPD3422	Phase 3
0.6702	Remote Similarity	NPD3423	Phase 2
0.6701	Remote Similarity	NPD4539	Phase 1
0.67	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD3372	Discontinued
0.6685	Remote Similarity	NPD2366	Approved
0.6685	Remote Similarity	NPD5889	Approved
0.6685	Remote Similarity	NPD5890	Approved
0.6667	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5811	Approved
0.6667	Remote Similarity	NPD4771	Phase 2
0.6649	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD3377	Discontinued
0.6648	Remote Similarity	NPD7427	Discontinued
0.6648	Remote Similarity	NPD1769	Discontinued
0.6635	Remote Similarity	NPD4492	Approved
0.6635	Remote Similarity	NPD4494	Approved
0.6633	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7877	Suspended
0.663	Remote Similarity	NPD5617	Suspended
0.663	Remote Similarity	NPD3296	Phase 1
0.6622	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD3446	Phase 1
0.6611	Remote Similarity	NPD4003	Phase 3
0.6609	Remote Similarity	NPD7752	Approved
0.6609	Remote Similarity	NPD7753	Approved
0.6604	Remote Similarity	NPD2899	Discontinued
0.6602	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD2388	Discontinued
0.6584	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.656	Remote Similarity	NPD4981	Phase 2
0.656	Remote Similarity	NPD6199	Discontinued
0.6555	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD7043	Discontinued
0.6552	Remote Similarity	NPD6604	Discontinued
0.6549	Remote Similarity	NPD5488	Discontinued
0.6545	Remote Similarity	NPD3965	Phase 1
0.6538	Remote Similarity	NPD6502	Phase 2
0.6536	Remote Similarity	NPD4584	Approved
0.6535	Remote Similarity	NPD3837	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7262	Phase 1
0.6531	Remote Similarity	NPD3065	Discontinued
0.6524	Remote Similarity	NPD6037	Discontinued
0.6524	Remote Similarity	NPD2904	Discontinued
0.6517	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD2216	Approved
0.6508	Remote Similarity	NPD2215	Approved
0.6507	Remote Similarity	NPD683	Approved
0.6505	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD6905	Phase 2
0.6503	Remote Similarity	NPD4772	Phase 2
0.6503	Remote Similarity	NPD4773	Phase 2
0.6488	Remote Similarity	NPD848	Approved
0.6488	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD850	Approved
0.6488	Remote Similarity	NPD849	Approved
0.6486	Remote Similarity	NPD6063	Approved
0.648	Remote Similarity	NPD6339	Approved
0.648	Remote Similarity	NPD6340	Approved
0.6477	Remote Similarity	NPD2167	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD2168	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD7069	Discontinued
0.6474	Remote Similarity	NPD2898	Approved
0.6468	Remote Similarity	NPD3964	Approved
0.6463	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD3893	Discontinued
0.6456	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD6644	Discontinued
0.6455	Remote Similarity	NPD4724	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD3925	Approved
0.644	Remote Similarity	NPD5938	Phase 3
0.6439	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD6284	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4493	Discontinued
0.6425	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.642	Remote Similarity	NPD9274	Approved
0.642	Remote Similarity	NPD9276	Approved
0.642	Remote Similarity	NPD9278	Suspended
0.642	Remote Similarity	NPD7083	Clinical (unspecified phase)
0.642	Remote Similarity	NPD9275	Approved
0.6418	Remote Similarity	NPD4418	Discontinued
0.6416	Remote Similarity	NPD2791	Discontinued
0.6416	Remote Similarity	NPD9694	Discovery
0.6415	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.641	Remote Similarity	NPD2166	Phase 3
0.641	Remote Similarity	NPD4012	Approved
0.6406	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD6107	Approved
0.6402	Remote Similarity	NPD1926	Approved
0.6402	Remote Similarity	NPD3511	Discontinued
0.6402	Remote Similarity	NPD7395	Discontinued
0.64	Remote Similarity	NPD4740	Approved
0.64	Remote Similarity	NPD3601	Discontinued
0.64	Remote Similarity	NPD7560	Approved
0.6398	Remote Similarity	NPD3888	Discontinued
0.6393	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD1717	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD4481	Phase 3
0.6385	Remote Similarity	NPD6744	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD4598	Approved
0.6384	Remote Similarity	NPD75	Approved
0.6384	Remote Similarity	NPD9277	Approved
0.6384	Remote Similarity	NPD4597	Approved
0.6378	Remote Similarity	NPD6844	Discontinued
0.6378	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD7546	Discontinued
0.6377	Remote Similarity	NPD4465	Phase 2
0.6377	Remote Similarity	NPD4467	Phase 2
0.6377	Remote Similarity	NPD1294	Discontinued
0.6374	Remote Similarity	NPD8330	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD7810	Phase 3
0.6373	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD7811	Phase 3
0.6373	Remote Similarity	NPD5312	Approved
0.6373	Remote Similarity	NPD5313	Approved
0.6373	Remote Similarity	NPD5600	Discontinued
0.6368	Remote Similarity	NPD4455	Discontinued
0.6355	Remote Similarity	NPD4604	Approved
0.6355	Remote Similarity	NPD4605	Approved
0.6354	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.635	Remote Similarity	NPD5871	Discontinued
0.6348	Remote Similarity	NPD4430	Phase 2
0.6345	Remote Similarity	NPD8053	Approved
0.6345	Remote Similarity	NPD8054	Approved
0.6345	Remote Similarity	NPD4889	Approved
0.6344	Remote Similarity	NPD2427	Approved
0.6343	Remote Similarity	NPD2670	Approved
0.6341	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD3290	Approved
0.6341	Remote Similarity	NPD3289	Phase 3
0.634	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD4523	Approved
0.6335	Remote Similarity	NPD1913	Phase 1
0.6333	Remote Similarity	NPD3141	Discontinued

Structure

CID127082 OpenBabel06191715482D 21 24 0 0 0 0 0 0 0 0999 V2000 3.9735 1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.0189 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 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	108770
ChEMBL	CHEMBL2442512
ZINC

Physicochemical Properties

Molecular Weight:	285.10
ALogP:	-0.4735
MLogP:	2.67
XLogP:	2.446
# Rotatable Bonds:	2
Polar Surface Area:	66.84
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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