NPASS Natural Product

Natural Product: NPC168250

Natural Product ID:	NPC168250
Common Name:	n.a.
IUPAC Name:
Synonyms:	18-Demethylgardfloramine
Molecular Formula:	C21H22N2O5
Standard InCHIKey:	UNRLUEYVDLNGBH-PZITXNDWSA-N
Standard InCHI:	InChI=1S/C21H22N2O5/c1-25-19-17-13(5-15-18(19)28-9-27-15)22-20-21(17)6-14-12(8-26-20)11-4-16(21)23(14)7-10(11)2-3-24/h2,5,11-12,14,16,24H,3-4,6-9H2,1H3/b10-2+/t11-,12-,14-,16-,21-/m0/s1
Canonical SMILES:	OC/C=C/1CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1c(OC)c1c(c2)OCO1)OC4
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
NPO4208	Gardneria ovata	Species	Loganiaceae	Eukaryota	Aerial parts			PMID[21425787]
NPO4208	Gardneria ovata	Species	Loganiaceae	Eukaryota				PMID[21425787]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	21425787
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	21425787
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	21425787
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	21425787
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21425787

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 NPC168250 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	312
0.1-0.2	1356
0.2-0.3	5233
0.3-0.4	7744
0.4-0.5	6102
0.5-0.6	8281
0.6-0.7	1622
0.7-0.8	232
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9436	High Similarity	NPC108826
0.9319	High Similarity	NPC317709
0.9319	High Similarity	NPC329329
0.8895	High Similarity	NPC272706
0.8526	High Similarity	NPC217294
0.8263	Intermediate Similarity	NPC98197
0.8187	Intermediate Similarity	NPC9867
0.7917	Intermediate Similarity	NPC187678
0.7887	Intermediate Similarity	NPC244554
0.7865	Intermediate Similarity	NPC228040
0.7853	Intermediate Similarity	NPC75958
0.7835	Intermediate Similarity	NPC15919
0.7812	Intermediate Similarity	NPC65403
0.776	Intermediate Similarity	NPC311991
0.7659	Intermediate Similarity	NPC127178
0.7656	Intermediate Similarity	NPC100566
0.7644	Intermediate Similarity	NPC180306
0.7629	Intermediate Similarity	NPC470739
0.7629	Intermediate Similarity	NPC225597
0.7629	Intermediate Similarity	NPC477640
0.7586	Intermediate Similarity	NPC29472
0.7577	Intermediate Similarity	NPC474475
0.7565	Intermediate Similarity	NPC190332
0.7565	Intermediate Similarity	NPC181653
0.7539	Intermediate Similarity	NPC70172
0.7526	Intermediate Similarity	NPC58766
0.7526	Intermediate Similarity	NPC82533
0.7526	Intermediate Similarity	NPC158148
0.7526	Intermediate Similarity	NPC290759
0.7526	Intermediate Similarity	NPC475686
0.7526	Intermediate Similarity	NPC266176
0.7513	Intermediate Similarity	NPC237044
0.7513	Intermediate Similarity	NPC476002
0.7512	Intermediate Similarity	NPC477186
0.7512	Intermediate Similarity	NPC10653
0.7512	Intermediate Similarity	NPC318525
0.75	Intermediate Similarity	NPC2314
0.75	Intermediate Similarity	NPC320104
0.75	Intermediate Similarity	NPC474077
0.7475	Intermediate Similarity	NPC294790
0.7475	Intermediate Similarity	NPC118633
0.7475	Intermediate Similarity	NPC148693
0.7475	Intermediate Similarity	NPC474325
0.7463	Intermediate Similarity	NPC162653
0.7462	Intermediate Similarity	NPC304675
0.7437	Intermediate Similarity	NPC474745
0.7429	Intermediate Similarity	NPC470484
0.7424	Intermediate Similarity	NPC474470
0.7413	Intermediate Similarity	NPC475981
0.7413	Intermediate Similarity	NPC474746
0.7396	Intermediate Similarity	NPC215829
0.7396	Intermediate Similarity	NPC4304
0.7396	Intermediate Similarity	NPC97072
0.7385	Intermediate Similarity	NPC57812
0.7385	Intermediate Similarity	NPC474324
0.7385	Intermediate Similarity	NPC252960
0.7383	Intermediate Similarity	NPC82541
0.7366	Intermediate Similarity	NPC24260
0.7366	Intermediate Similarity	NPC203972
0.7366	Intermediate Similarity	NPC302001
0.7364	Intermediate Similarity	NPC71539
0.7364	Intermediate Similarity	NPC250960
0.7363	Intermediate Similarity	NPC73492
0.7363	Intermediate Similarity	NPC299990
0.7353	Intermediate Similarity	NPC28510
0.7347	Intermediate Similarity	NPC475845
0.7323	Intermediate Similarity	NPC289743
0.7323	Intermediate Similarity	NPC110374
0.732	Intermediate Similarity	NPC218614
0.7317	Intermediate Similarity	NPC63152
0.731	Intermediate Similarity	NPC474708
0.7304	Intermediate Similarity	NPC296742
0.7299	Intermediate Similarity	NPC159101
0.7286	Intermediate Similarity	NPC49353
0.7282	Intermediate Similarity	NPC24465
0.7277	Intermediate Similarity	NPC78733
0.7273	Intermediate Similarity	NPC19520
0.7273	Intermediate Similarity	NPC149090
0.7269	Intermediate Similarity	NPC159815
0.7265	Intermediate Similarity	NPC266994
0.7259	Intermediate Similarity	NPC83198
0.7259	Intermediate Similarity	NPC204908
0.7259	Intermediate Similarity	NPC182257
0.7255	Intermediate Similarity	NPC474661
0.7255	Intermediate Similarity	NPC475919
0.7255	Intermediate Similarity	NPC224293
0.7255	Intermediate Similarity	NPC214116
0.7255	Intermediate Similarity	NPC230098
0.725	Intermediate Similarity	NPC1291
0.725	Intermediate Similarity	NPC115343
0.725	Intermediate Similarity	NPC283999
0.7245	Intermediate Similarity	NPC264850
0.7245	Intermediate Similarity	NPC13916
0.724	Intermediate Similarity	NPC128476
0.724	Intermediate Similarity	NPC234392
0.724	Intermediate Similarity	NPC31311
0.724	Intermediate Similarity	NPC146288
0.7236	Intermediate Similarity	NPC232386
0.7236	Intermediate Similarity	NPC152680
0.7236	Intermediate Similarity	NPC190783
0.7234	Intermediate Similarity	NPC37144
0.7234	Intermediate Similarity	NPC59907
0.7233	Intermediate Similarity	NPC204970
0.722	Intermediate Similarity	NPC112676
0.722	Intermediate Similarity	NPC231924
0.722	Intermediate Similarity	NPC312531
0.7208	Intermediate Similarity	NPC310894
0.7206	Intermediate Similarity	NPC69213
0.7206	Intermediate Similarity	NPC180253
0.7206	Intermediate Similarity	NPC219170
0.7202	Intermediate Similarity	NPC235628
0.72	Intermediate Similarity	NPC74216
0.7194	Intermediate Similarity	NPC276944
0.7194	Intermediate Similarity	NPC232514
0.7194	Intermediate Similarity	NPC238530
0.7194	Intermediate Similarity	NPC247972
0.7192	Intermediate Similarity	NPC275132
0.7192	Intermediate Similarity	NPC276060
0.7188	Intermediate Similarity	NPC216459
0.7188	Intermediate Similarity	NPC41178
0.7188	Intermediate Similarity	NPC138487
0.7184	Intermediate Similarity	NPC281581
0.7183	Intermediate Similarity	NPC14339
0.7179	Intermediate Similarity	NPC24954
0.7173	Intermediate Similarity	NPC233029
0.7173	Intermediate Similarity	NPC210148
0.7171	Intermediate Similarity	NPC57036
0.7162	Intermediate Similarity	NPC46259
0.7156	Intermediate Similarity	NPC475654
0.715	Intermediate Similarity	NPC473716
0.715	Intermediate Similarity	NPC80472
0.715	Intermediate Similarity	NPC475597
0.7143	Intermediate Similarity	NPC474607
0.7136	Intermediate Similarity	NPC174629
0.713	Intermediate Similarity	NPC148124
0.7128	Intermediate Similarity	NPC205167
0.7128	Intermediate Similarity	NPC249274
0.7121	Intermediate Similarity	NPC210918
0.7121	Intermediate Similarity	NPC304846
0.7108	Intermediate Similarity	NPC248642
0.7108	Intermediate Similarity	NPC474650
0.7107	Intermediate Similarity	NPC54125
0.7107	Intermediate Similarity	NPC89199
0.7101	Intermediate Similarity	NPC82763
0.7101	Intermediate Similarity	NPC206900
0.7097	Intermediate Similarity	NPC269449
0.7095	Intermediate Similarity	NPC472191
0.7094	Intermediate Similarity	NPC470879
0.7094	Intermediate Similarity	NPC99179
0.7094	Intermediate Similarity	NPC258695
0.7094	Intermediate Similarity	NPC475794
0.7087	Intermediate Similarity	NPC22928
0.7085	Intermediate Similarity	NPC99724
0.7083	Intermediate Similarity	NPC148898
0.7081	Intermediate Similarity	NPC471113
0.708	Intermediate Similarity	NPC248903
0.7078	Intermediate Similarity	NPC474594
0.7077	Intermediate Similarity	NPC111485
0.7077	Intermediate Similarity	NPC59028
0.7077	Intermediate Similarity	NPC477080
0.7077	Intermediate Similarity	NPC92191
0.7073	Intermediate Similarity	NPC156576
0.7067	Intermediate Similarity	NPC19175
0.7059	Intermediate Similarity	NPC179704
0.7059	Intermediate Similarity	NPC474506
0.7059	Intermediate Similarity	NPC32413
0.7059	Intermediate Similarity	NPC195636
0.7053	Intermediate Similarity	NPC186546
0.7053	Intermediate Similarity	NPC476576
0.7044	Intermediate Similarity	NPC320223
0.7044	Intermediate Similarity	NPC114364
0.7041	Intermediate Similarity	NPC165797
0.7039	Intermediate Similarity	NPC302245
0.7039	Intermediate Similarity	NPC16357
0.7039	Intermediate Similarity	NPC95426
0.7035	Intermediate Similarity	NPC247389
0.7035	Intermediate Similarity	NPC26928
0.7035	Intermediate Similarity	NPC298186
0.7035	Intermediate Similarity	NPC301189
0.7033	Intermediate Similarity	NPC117717
0.703	Intermediate Similarity	NPC128560
0.703	Intermediate Similarity	NPC199465
0.703	Intermediate Similarity	NPC229166
0.7027	Intermediate Similarity	NPC87560
0.7027	Intermediate Similarity	NPC195120
0.7026	Intermediate Similarity	NPC148014
0.7026	Intermediate Similarity	NPC78359
0.7026	Intermediate Similarity	NPC129603
0.7026	Intermediate Similarity	NPC315707
0.7026	Intermediate Similarity	NPC65490
0.7026	Intermediate Similarity	NPC40389
0.7024	Intermediate Similarity	NPC279228
0.7024	Intermediate Similarity	NPC271013
0.7024	Intermediate Similarity	NPC104196
0.7024	Intermediate Similarity	NPC182052
0.7024	Intermediate Similarity	NPC90998
0.7024	Intermediate Similarity	NPC7715
0.7024	Intermediate Similarity	NPC290005
0.7024	Intermediate Similarity	NPC54654
0.7024	Intermediate Similarity	NPC8836

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC168250 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	625
0.2-0.3	984
0.3-0.4	2055
0.4-0.5	2885
0.5-0.6	1926
0.6-0.7	464
0.7-0.8	21
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
0.7475	Intermediate Similarity	NPD2843	Phase 2
0.7475	Intermediate Similarity	NPD2845	Phase 2
0.7463	Intermediate Similarity	NPD5582	Discontinued
0.7225	Intermediate Similarity	NPD6625	Approved
0.7198	Intermediate Similarity	NPD7125	Discontinued
0.7157	Intermediate Similarity	NPD6071	Discontinued
0.7129	Intermediate Similarity	NPD7149	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD8156	Discontinued
0.7062	Intermediate Similarity	NPD6877	Discontinued
0.705	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD2560	Approved
0.7026	Intermediate Similarity	NPD2563	Approved
0.7024	Intermediate Similarity	NPD8054	Approved
0.7024	Intermediate Similarity	NPD8053	Approved
0.702	Intermediate Similarity	NPD3984	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD3983	Phase 3
0.7015	Intermediate Similarity	NPD8252	Approved
0.7015	Intermediate Similarity	NPD8099	Discontinued
0.7015	Intermediate Similarity	NPD8251	Approved
0.7005	Intermediate Similarity	NPD4796	Discontinued
0.6995	Remote Similarity	NPD5617	Suspended
0.6995	Remote Similarity	NPD3296	Phase 1
0.699	Remote Similarity	NPD1742	Approved
0.699	Remote Similarity	NPD19	Approved
0.699	Remote Similarity	NPD1743	Approved
0.6974	Remote Similarity	NPD5772	Approved
0.6974	Remote Similarity	NPD5773	Approved
0.6954	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.695	Remote Similarity	NPD2970	Approved
0.695	Remote Similarity	NPD2969	Approved
0.693	Remote Similarity	NPD5006	Approved
0.693	Remote Similarity	NPD5005	Approved
0.6909	Remote Similarity	NPD4206	Approved
0.6905	Remote Similarity	NPD3633	Approved
0.6905	Remote Similarity	NPD3634	Approved
0.69	Remote Similarity	NPD3051	Approved
0.6872	Remote Similarity	NPD4772	Phase 2
0.6872	Remote Similarity	NPD4773	Phase 2
0.685	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD2489	Approved
0.6832	Remote Similarity	NPD27	Approved
0.6823	Remote Similarity	NPD4584	Approved
0.6818	Remote Similarity	NPD6788	Approved
0.6816	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.681	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3816	Phase 1
0.6802	Remote Similarity	NPD3815	Phase 1
0.6802	Remote Similarity	NPD7827	Phase 1
0.6794	Remote Similarity	NPD4663	Approved
0.6784	Remote Similarity	NPD5604	Discontinued
0.6782	Remote Similarity	NPD2216	Approved
0.6782	Remote Similarity	NPD2215	Approved
0.6781	Remote Similarity	NPD6723	Discontinued
0.6777	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD4605	Approved
0.6776	Remote Similarity	NPD4604	Approved
0.6773	Remote Similarity	NPD5658	Approved
0.677	Remote Similarity	NPD5519	Discontinued
0.6762	Remote Similarity	NPD7906	Approved
0.6749	Remote Similarity	NPD4481	Phase 3
0.6745	Remote Similarity	NPD7296	Approved
0.6744	Remote Similarity	NPD4420	Approved
0.6735	Remote Similarity	NPD4675	Approved
0.6735	Remote Similarity	NPD4678	Approved
0.6731	Remote Similarity	NPD7313	Approved
0.6731	Remote Similarity	NPD4577	Approved
0.6731	Remote Similarity	NPD7311	Approved
0.6731	Remote Similarity	NPD4578	Approved
0.6731	Remote Similarity	NPD7310	Approved
0.6731	Remote Similarity	NPD7312	Approved
0.6707	Remote Similarity	NPD7956	Approved
0.6707	Remote Similarity	NPD7955	Approved
0.67	Remote Similarity	NPD4055	Discovery
0.6699	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD7309	Approved
0.6698	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD3516	Approved
0.6697	Remote Similarity	NPD3515	Approved
0.6695	Remote Similarity	NPD4846	Phase 2
0.6684	Remote Similarity	NPD4005	Discontinued
0.6682	Remote Similarity	NPD3349	Phase 2
0.6667	Remote Similarity	NPD2122	Discontinued
0.6667	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7559	Phase 2
0.6652	Remote Similarity	NPD7263	Phase 2
0.6649	Remote Similarity	NPD1424	Approved
0.6636	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7124	Phase 2
0.6623	Remote Similarity	NPD2899	Discontinued
0.6616	Remote Similarity	NPD1440	Discontinued
0.6604	Remote Similarity	NPD6843	Phase 3
0.6604	Remote Similarity	NPD6841	Approved
0.6604	Remote Similarity	NPD6842	Approved
0.6601	Remote Similarity	NPD6107	Approved
0.66	Remote Similarity	NPD6063	Approved
0.6597	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD4740	Approved
0.6587	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.658	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD7803	Approved
0.6571	Remote Similarity	NPD7280	Phase 3
0.6571	Remote Similarity	NPD7281	Phase 3
0.657	Remote Similarity	NPD5600	Discontinued
0.6569	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD6494	Phase 2
0.6564	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD5645	Phase 3
0.656	Remote Similarity	NPD6874	Approved
0.656	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD5150	Phase 2
0.6557	Remote Similarity	NPD3120	Approved
0.6557	Remote Similarity	NPD3119	Phase 1
0.6557	Remote Similarity	NPD4951	Discontinued
0.655	Remote Similarity	NPD2978	Approved
0.655	Remote Similarity	NPD2977	Approved
0.655	Remote Similarity	NPD3763	Approved
0.6548	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD1375	Discontinued
0.6545	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD4083	Discontinued
0.6528	Remote Similarity	NPD4771	Phase 2
0.6525	Remote Similarity	NPD4885	Approved
0.6522	Remote Similarity	NPD5930	Phase 3
0.6518	Remote Similarity	NPD3592	Approved
0.6518	Remote Similarity	NPD3591	Approved
0.6515	Remote Similarity	NPD5811	Approved
0.6515	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD2168	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD2167	Clinical (unspecified phase)
0.65	Remote Similarity	NPD3382	Approved
0.65	Remote Similarity	NPD7298	Approved
0.65	Remote Similarity	NPD3383	Approved
0.65	Remote Similarity	NPD3384	Approved
0.6497	Remote Similarity	NPD3639	Approved
0.6497	Remote Similarity	NPD3640	Phase 3
0.6497	Remote Similarity	NPD3641	Approved
0.6495	Remote Similarity	NPD7630	Phase 3
0.6495	Remote Similarity	NPD7628	Phase 3
0.6495	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5984	Phase 2
0.6481	Remote Similarity	NPD3631	Phase 3
0.648	Remote Similarity	NPD4123	Phase 3
0.6477	Remote Similarity	NPD5177	Phase 3
0.6477	Remote Similarity	NPD4236	Phase 3
0.6477	Remote Similarity	NPD4237	Approved
0.6474	Remote Similarity	NPD6111	Discontinued
0.6471	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8461	Discontinued
0.6465	Remote Similarity	NPD5641	Discontinued
0.6462	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.646	Remote Similarity	NPD683	Approved
0.6459	Remote Similarity	NPD7479	Phase 2
0.6459	Remote Similarity	NPD1716	Phase 3
0.6453	Remote Similarity	NPD7224	Discontinued
0.6453	Remote Similarity	NPD7223	Discontinued
0.645	Remote Similarity	NPD5089	Approved
0.645	Remote Similarity	NPD5090	Approved
0.645	Remote Similarity	NPD3437	Discontinued
0.6447	Remote Similarity	NPD52	Approved
0.6447	Remote Similarity	NPD5902	Approved
0.6447	Remote Similarity	NPD5903	Approved
0.6447	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD7526	Approved
0.6445	Remote Similarity	NPD7549	Discontinued
0.6442	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.644	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.644	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD3601	Discontinued
0.6429	Remote Similarity	NPD7222	Phase 2
0.6429	Remote Similarity	NPD1717	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7453	Approved
0.6429	Remote Similarity	NPD7007	Discovery
0.6429	Remote Similarity	NPD2169	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7452	Approved
0.6425	Remote Similarity	NPD2898	Approved
0.6419	Remote Similarity	NPD7047	Phase 3
0.6418	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD6031	Approved
0.6414	Remote Similarity	NPD7708	Approved
0.6414	Remote Similarity	NPD6030	Approved
0.6413	Remote Similarity	NPD4039	Approved
0.6413	Remote Similarity	NPD32	Approved
0.6413	Remote Similarity	NPD4038	Approved
0.6413	Remote Similarity	NPD31	Approved
0.6413	Remote Similarity	NPD4036	Approved
0.6413	Remote Similarity	NPD4122	Approved
0.6413	Remote Similarity	NPD4034	Approved
0.6413	Remote Similarity	NPD4033	Approved
0.6413	Remote Similarity	NPD4035	Approved
0.6413	Remote Similarity	NPD4037	Approved
0.6411	Remote Similarity	NPD5313	Approved
0.6411	Remote Similarity	NPD5312	Approved

Structure

CID168250 OpenBabel06191715542D 28 34 0 0 1 0 0 0 0 0999 V2000 3.0908 2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1272 0.7863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8014 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.9449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0525 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.5513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7874 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 0.8291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1187 -0.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 2.1275 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9269 3.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.8109 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 3.7439 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 4 1 1 0 0 0 11 12 1 0 0 0 0 12 8 1 1 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 6 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 21 1 6 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	54583046
ChEMBL	CHEMBL1782233
ZINC

Physicochemical Properties

Molecular Weight:	382.15
ALogP:	-0.9205
MLogP:	3
XLogP:	-0.021
# Rotatable Bonds:	4
Polar Surface Area:	72.75
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	28

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