NPASS Natural Product

Natural Product: NPC231924

Natural Product ID:	NPC231924
Common Name:	Quaternine
IUPAC Name:
Synonyms:	Quaternine
Molecular Formula:	C22H26N2O5
Standard InCHIKey:	CRKDVBVOAIRDNW-LWSMPMPHSA-N
Standard InCHI:	InChI=1S/C22H26N2O5/c1-5-11-10-24-17-6-12(11)19(20(25)28-4)21-9-18(24)29-22(17,21)23-14-8-16(27-3)15(26-2)7-13(14)21/h5,7-8,12,17-19,23H,6,9-10H2,1-4H3/b11-5-/t12-,17-,18-,19-,21-,22-/m0/s1
Canonical SMILES:	COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1cc(OC)c(cc1N5)OC
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
NPO19678	Alstonia macrophylla	Species	Apocynaceae	Eukaryota	Leaves	Purwodadi Botanical Garden, Indonesia		PMID[20189404]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT640	Individual Protein	Sodium/glucose cotransporter 1	Homo sapiens	Inhibition	=	11.7	%	15501030
NPT641	Individual Protein	Sodium/glucose cotransporter 2	Homo sapiens	Inhibition	=	30	%	15711537

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 NPC231924 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	1452
0.2-0.3	4496
0.3-0.4	8431
0.4-0.5	8896
0.5-0.6	6109
0.6-0.7	1028
0.7-0.8	142
0.8-0.85	13
0.85-0.9	9
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9019	High Similarity	NPC154922
0.8864	High Similarity	NPC120239
0.8841	High Similarity	NPC234772
0.8813	High Similarity	NPC113455
0.8796	High Similarity	NPC160113
0.8796	High Similarity	NPC476220
0.8708	High Similarity	NPC195636
0.8636	High Similarity	NPC304837
0.8636	High Similarity	NPC476258
0.8585	High Similarity	NPC476069
0.8458	Intermediate Similarity	NPC128476
0.8426	Intermediate Similarity	NPC19175
0.8269	Intermediate Similarity	NPC475147
0.825	Intermediate Similarity	NPC181928
0.8199	Intermediate Similarity	NPC475133
0.816	Intermediate Similarity	NPC269449
0.8157	Intermediate Similarity	NPC10653
0.8157	Intermediate Similarity	NPC318525
0.8098	Intermediate Similarity	NPC34717
0.8089	Intermediate Similarity	NPC291173
0.8084	Intermediate Similarity	NPC159815
0.8019	Intermediate Similarity	NPC90967
0.8	Intermediate Similarity	NPC119722
0.799	Intermediate Similarity	NPC473298
0.798	Intermediate Similarity	NPC21425
0.7937	Intermediate Similarity	NPC473458
0.7922	Intermediate Similarity	NPC477393
0.7917	Intermediate Similarity	NPC10732
0.79	Intermediate Similarity	NPC77777
0.7854	Intermediate Similarity	NPC477396
0.7835	Intermediate Similarity	NPC477395
0.7834	Intermediate Similarity	NPC127996
0.7817	Intermediate Similarity	NPC131977
0.7804	Intermediate Similarity	NPC195787
0.7804	Intermediate Similarity	NPC246140
0.7797	Intermediate Similarity	NPC139373
0.7783	Intermediate Similarity	NPC288110
0.7778	Intermediate Similarity	NPC471513
0.7773	Intermediate Similarity	NPC126556
0.7757	Intermediate Similarity	NPC87714
0.7709	Intermediate Similarity	NPC223242
0.7706	Intermediate Similarity	NPC82541
0.7692	Intermediate Similarity	NPC22476
0.7682	Intermediate Similarity	NPC469722
0.7682	Intermediate Similarity	NPC469451
0.7672	Intermediate Similarity	NPC469450
0.7655	Intermediate Similarity	NPC476436
0.7653	Intermediate Similarity	NPC127178
0.7642	Intermediate Similarity	NPC100863
0.7629	Intermediate Similarity	NPC301501
0.7617	Intermediate Similarity	NPC329932
0.7607	Intermediate Similarity	NPC469452
0.7602	Intermediate Similarity	NPC189661
0.7556	Intermediate Similarity	NPC46259
0.7555	Intermediate Similarity	NPC477397
0.7489	Intermediate Similarity	NPC476429
0.7488	Intermediate Similarity	NPC138830
0.7488	Intermediate Similarity	NPC67904
0.7467	Intermediate Similarity	NPC222046
0.7455	Intermediate Similarity	NPC477160
0.7441	Intermediate Similarity	NPC25401
0.7419	Intermediate Similarity	NPC1464
0.7418	Intermediate Similarity	NPC243626
0.7407	Intermediate Similarity	NPC474427
0.7393	Intermediate Similarity	NPC474059
0.7389	Intermediate Similarity	NPC219397
0.7385	Intermediate Similarity	NPC207971
0.7368	Intermediate Similarity	NPC148124
0.7352	Intermediate Similarity	NPC268077
0.7349	Intermediate Similarity	NPC474432
0.7349	Intermediate Similarity	NPC475713
0.7336	Intermediate Similarity	NPC230313
0.7331	Intermediate Similarity	NPC151171
0.7325	Intermediate Similarity	NPC99724
0.7316	Intermediate Similarity	NPC470480
0.7304	Intermediate Similarity	NPC115588
0.7294	Intermediate Similarity	NPC232600
0.7277	Intermediate Similarity	NPC203628
0.7276	Intermediate Similarity	NPC284685
0.7273	Intermediate Similarity	NPC470484
0.7269	Intermediate Similarity	NPC272706
0.7269	Intermediate Similarity	NPC161804
0.7248	Intermediate Similarity	NPC120671
0.7248	Intermediate Similarity	NPC314100
0.7248	Intermediate Similarity	NPC226652
0.7248	Intermediate Similarity	NPC72788
0.7241	Intermediate Similarity	NPC248903
0.7233	Intermediate Similarity	NPC474708
0.723	Intermediate Similarity	NPC5630
0.7222	Intermediate Similarity	NPC303214
0.722	Intermediate Similarity	NPC168250
0.7217	Intermediate Similarity	NPC14994
0.7204	Intermediate Similarity	NPC473007
0.72	Intermediate Similarity	NPC88923
0.72	Intermediate Similarity	NPC315634
0.72	Intermediate Similarity	NPC100734
0.72	Intermediate Similarity	NPC470482
0.72	Intermediate Similarity	NPC470481
0.7198	Intermediate Similarity	NPC26928
0.7193	Intermediate Similarity	NPC195120
0.7193	Intermediate Similarity	NPC87560
0.719	Intermediate Similarity	NPC159963
0.7184	Intermediate Similarity	NPC475845
0.7177	Intermediate Similarity	NPC35680
0.7168	Intermediate Similarity	NPC268223
0.7163	Intermediate Similarity	NPC473004
0.7163	Intermediate Similarity	NPC204970
0.7162	Intermediate Similarity	NPC477161
0.7156	Intermediate Similarity	NPC218733
0.7156	Intermediate Similarity	NPC132874
0.7156	Intermediate Similarity	NPC46744
0.7156	Intermediate Similarity	NPC124302
0.7156	Intermediate Similarity	NPC71124
0.7156	Intermediate Similarity	NPC138615
0.7156	Intermediate Similarity	NPC215098
0.7156	Intermediate Similarity	NPC23080
0.7156	Intermediate Similarity	NPC70290
0.7156	Intermediate Similarity	NPC73020
0.7156	Intermediate Similarity	NPC265642
0.7156	Intermediate Similarity	NPC193906
0.7156	Intermediate Similarity	NPC14622
0.7155	Intermediate Similarity	NPC122886
0.7155	Intermediate Similarity	NPC477394
0.715	Intermediate Similarity	NPC473008
0.715	Intermediate Similarity	NPC141440
0.7143	Intermediate Similarity	NPC250960
0.7143	Intermediate Similarity	NPC71539
0.7137	Intermediate Similarity	NPC74216
0.7136	Intermediate Similarity	NPC57812
0.7136	Intermediate Similarity	NPC474324
0.713	Intermediate Similarity	NPC118154
0.713	Intermediate Similarity	NPC157983
0.713	Intermediate Similarity	NPC470485
0.7124	Intermediate Similarity	NPC266994
0.7115	Intermediate Similarity	NPC203202
0.7115	Intermediate Similarity	NPC264482
0.7104	Intermediate Similarity	NPC2173
0.7104	Intermediate Similarity	NPC328700
0.7104	Intermediate Similarity	NPC119818
0.7104	Intermediate Similarity	NPC202771
0.7104	Intermediate Similarity	NPC475747
0.7103	Intermediate Similarity	NPC230098
0.7103	Intermediate Similarity	NPC477186
0.707	Intermediate Similarity	NPC312531
0.7062	Intermediate Similarity	NPC190461
0.7054	Intermediate Similarity	NPC478075
0.7051	Intermediate Similarity	NPC302001
0.7051	Intermediate Similarity	NPC94499
0.7048	Intermediate Similarity	NPC472098
0.704	Intermediate Similarity	NPC191489
0.7037	Intermediate Similarity	NPC470483
0.7033	Intermediate Similarity	NPC65403
0.7032	Intermediate Similarity	NPC66909
0.7028	Intermediate Similarity	NPC474745
0.7027	Intermediate Similarity	NPC474077
0.7022	Intermediate Similarity	NPC329329
0.7022	Intermediate Similarity	NPC317709
0.7016	Intermediate Similarity	NPC195788
0.7016	Intermediate Similarity	NPC237901
0.7014	Intermediate Similarity	NPC474470
0.7009	Intermediate Similarity	NPC21638
0.7009	Intermediate Similarity	NPC476500
0.7005	Intermediate Similarity	NPC63152
0.7004	Intermediate Similarity	NPC471303
0.7	Intermediate Similarity	NPC186669
0.6996	Remote Similarity	NPC473460
0.6995	Remote Similarity	NPC115906
0.6986	Remote Similarity	NPC33256
0.6982	Remote Similarity	NPC471512
0.6981	Remote Similarity	NPC474325
0.6978	Remote Similarity	NPC222561
0.6975	Remote Similarity	NPC474192
0.6975	Remote Similarity	NPC475720
0.6972	Remote Similarity	NPC254957
0.6968	Remote Similarity	NPC5374
0.6967	Remote Similarity	NPC6974
0.6967	Remote Similarity	NPC304675
0.6964	Remote Similarity	NPC156728
0.6964	Remote Similarity	NPC244606
0.6963	Remote Similarity	NPC102760
0.6953	Remote Similarity	NPC118189
0.6948	Remote Similarity	NPC149285
0.6948	Remote Similarity	NPC220961
0.6944	Remote Similarity	NPC162694
0.6942	Remote Similarity	NPC70172
0.694	Remote Similarity	NPC108826
0.6934	Remote Similarity	NPC237044
0.693	Remote Similarity	NPC475981
0.693	Remote Similarity	NPC474746
0.6923	Remote Similarity	NPC17677
0.6913	Remote Similarity	NPC55470
0.6912	Remote Similarity	NPC237579
0.6912	Remote Similarity	NPC473569
0.691	Remote Similarity	NPC472099
0.6908	Remote Similarity	NPC260909
0.6906	Remote Similarity	NPC64576
0.6906	Remote Similarity	NPC254045
0.6906	Remote Similarity	NPC151470
0.6906	Remote Similarity	NPC471489
0.6906	Remote Similarity	NPC201055

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC231924 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	666
0.2-0.3	890
0.3-0.4	1831
0.4-0.5	2942
0.5-0.6	2118
0.6-0.7	490
0.7-0.8	30
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
0.7763	Intermediate Similarity	NPD6625	Approved
0.7302	Intermediate Similarity	NPD5582	Discontinued
0.7276	Intermediate Similarity	NPD7956	Approved
0.7276	Intermediate Similarity	NPD7955	Approved
0.7234	Intermediate Similarity	NPD6723	Discontinued
0.7215	Intermediate Similarity	NPD6238	Discontinued
0.72	Intermediate Similarity	NPD7803	Approved
0.7156	Intermediate Similarity	NPD4420	Approved
0.7156	Intermediate Similarity	NPD5071	Phase 2
0.7112	Intermediate Similarity	NPD7279	Phase 2
0.7112	Intermediate Similarity	NPD7278	Phase 2
0.7104	Intermediate Similarity	NPD5005	Approved
0.7104	Intermediate Similarity	NPD5006	Approved
0.7101	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD4859	Phase 1
0.7056	Intermediate Similarity	NPD3437	Discontinued
0.7042	Intermediate Similarity	NPD6851	Approved
0.7042	Intermediate Similarity	NPD6853	Approved
0.704	Intermediate Similarity	NPD7708	Approved
0.704	Intermediate Similarity	NPD4040	Phase 1
0.7039	Intermediate Similarity	NPD6107	Approved
0.7032	Intermediate Similarity	NPD2974	Approved
0.7032	Intermediate Similarity	NPD2975	Approved
0.7032	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2973	Approved
0.7016	Intermediate Similarity	NPD8465	Approved
0.7016	Intermediate Similarity	NPD8466	Approved
0.7016	Intermediate Similarity	NPD8467	Approved
0.7014	Intermediate Similarity	NPD4580	Approved
0.7	Intermediate Similarity	NPD4846	Phase 2
0.6995	Remote Similarity	NPD2971	Approved
0.6995	Remote Similarity	NPD2968	Approved
0.6991	Remote Similarity	NPD2845	Phase 2
0.6991	Remote Similarity	NPD2843	Phase 2
0.698	Remote Similarity	NPD8363	Approved
0.698	Remote Similarity	NPD8364	Approved
0.6966	Remote Similarity	NPD3912	Discontinued
0.6938	Remote Similarity	NPD4481	Phase 3
0.6934	Remote Similarity	NPD6297	Approved
0.6926	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6926	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5600	Discontinued
0.6916	Remote Similarity	NPD3591	Approved
0.6916	Remote Similarity	NPD3592	Approved
0.691	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD8459	Approved
0.6908	Remote Similarity	NPD8460	Approved
0.6908	Remote Similarity	NPD8426	Approved
0.6908	Remote Similarity	NPD8425	Approved
0.6906	Remote Similarity	NPD3452	Approved
0.6906	Remote Similarity	NPD2493	Approved
0.6906	Remote Similarity	NPD3450	Approved
0.6906	Remote Similarity	NPD2494	Approved
0.69	Remote Similarity	NPD7827	Phase 1
0.6889	Remote Similarity	NPD6644	Discontinued
0.6889	Remote Similarity	NPD4583	Approved
0.6889	Remote Similarity	NPD4582	Approved
0.6885	Remote Similarity	NPD8428	Approved
0.6885	Remote Similarity	NPD8429	Approved
0.6885	Remote Similarity	NPD8427	Approved
0.6875	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5658	Approved
0.6867	Remote Similarity	NPD2899	Discontinued
0.6851	Remote Similarity	NPD6997	Phase 2
0.6844	Remote Similarity	NPD4002	Approved
0.6844	Remote Similarity	NPD4004	Approved
0.684	Remote Similarity	NPD5313	Approved
0.684	Remote Similarity	NPD5312	Approved
0.6835	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD4885	Approved
0.6822	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4107	Approved
0.6784	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD4166	Phase 2
0.6761	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD7281	Phase 3
0.6759	Remote Similarity	NPD7280	Phase 3
0.6749	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD8149	Discontinued
0.6736	Remote Similarity	NPD7922	Phase 1
0.6727	Remote Similarity	NPD2488	Approved
0.6727	Remote Similarity	NPD2490	Approved
0.6709	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD5930	Phase 3
0.6695	Remote Similarity	NPD7559	Phase 2
0.6682	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD5186	Approved
0.6682	Remote Similarity	NPD5183	Approved
0.6681	Remote Similarity	NPD4492	Approved
0.6681	Remote Similarity	NPD4482	Phase 3
0.6681	Remote Similarity	NPD4494	Approved
0.6667	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7262	Phase 1
0.6667	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7805	Phase 3
0.6653	Remote Similarity	NPD5482	Discontinued
0.6652	Remote Similarity	NPD3515	Approved
0.6652	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD3516	Approved
0.6652	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD4082	Approved
0.6651	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD7479	Phase 2
0.664	Remote Similarity	NPD8358	Approved
0.664	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD683	Approved
0.6635	Remote Similarity	NPD2680	Approved
0.6635	Remote Similarity	NPD2681	Approved
0.6635	Remote Similarity	NPD6457	Approved
0.663	Remote Similarity	NPD8489	Phase 1
0.6624	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD3639	Approved
0.6618	Remote Similarity	NPD3641	Approved
0.6618	Remote Similarity	NPD3640	Phase 3
0.6609	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD7891	Discontinued
0.6588	Remote Similarity	NPD6037	Discontinued
0.6585	Remote Similarity	NPD7048	Phase 3
0.658	Remote Similarity	NPD8027	Approved
0.6567	Remote Similarity	NPD1945	Phase 1
0.6567	Remote Similarity	NPD4206	Approved
0.656	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD2249	Approved
0.6557	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD2247	Approved
0.6557	Remote Similarity	NPD3983	Phase 3
0.6556	Remote Similarity	NPD7223	Discontinued
0.6556	Remote Similarity	NPD7224	Discontinued
0.6553	Remote Similarity	NPD789	Phase 2
0.6549	Remote Similarity	NPD6877	Discontinued
0.6544	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD1769	Discontinued
0.6537	Remote Similarity	NPD6031	Approved
0.6537	Remote Similarity	NPD6030	Approved
0.6535	Remote Similarity	NPD6321	Discontinued
0.6535	Remote Similarity	NPD7476	Discontinued
0.6531	Remote Similarity	NPD6494	Phase 2
0.6526	Remote Similarity	NPD3051	Approved
0.6525	Remote Similarity	NPD7047	Phase 3
0.6525	Remote Similarity	NPD5561	Approved
0.6525	Remote Similarity	NPD5562	Approved
0.6522	Remote Similarity	NPD1294	Discontinued
0.6516	Remote Similarity	NPD3442	Approved
0.6516	Remote Similarity	NPD3441	Approved
0.6511	Remote Similarity	NPD4455	Discontinued
0.6509	Remote Similarity	NPD3472	Approved
0.6509	Remote Similarity	NPD4022	Approved
0.6507	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.65	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD5676	Approved
0.6496	Remote Similarity	NPD4493	Discontinued
0.6495	Remote Similarity	NPD2970	Approved
0.6495	Remote Similarity	NPD4083	Discontinued
0.6495	Remote Similarity	NPD5242	Approved
0.6495	Remote Similarity	NPD2969	Approved
0.6493	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD6612	Phase 2
0.6486	Remote Similarity	NPD7906	Approved
0.6486	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.648	Remote Similarity	NPD6517	Phase 3
0.6476	Remote Similarity	NPD4668	Phase 2
0.6475	Remote Similarity	NPD4981	Phase 2
0.6473	Remote Similarity	NPD7820	Phase 3
0.6473	Remote Similarity	NPD7296	Approved
0.6471	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6339	Approved
0.6471	Remote Similarity	NPD6340	Approved
0.6468	Remote Similarity	NPD3888	Discontinued
0.6466	Remote Similarity	NPD4596	Phase 1
0.6465	Remote Similarity	NPD2248	Approved
0.6465	Remote Similarity	NPD2246	Approved
0.6462	Remote Similarity	NPD4796	Discontinued
0.6459	Remote Similarity	NPD7298	Approved
0.6457	Remote Similarity	NPD5928	Phase 1
0.6455	Remote Similarity	NPD4577	Approved
0.6455	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD4578	Approved
0.6453	Remote Similarity	NPD5860	Discontinued
0.6453	Remote Similarity	NPD3372	Discontinued
0.645	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD6228	Discontinued
0.6447	Remote Similarity	NPD3297	Approved
0.6447	Remote Similarity	NPD6874	Approved
0.6447	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD1742	Approved
0.6445	Remote Similarity	NPD1743	Approved
0.6445	Remote Similarity	NPD19	Approved
0.6444	Remote Similarity	NPD7125	Discontinued
0.6441	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD4663	Approved
0.6441	Remote Similarity	NPD4084	Clinical (unspecified phase)

Structure

NPC231924 OpenBabel07101718182D 29 34 0 0 1 0 0 0 0 0999 V2000 -3.9819 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.6656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4049 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -0.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4473 -0.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1288 -1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.4829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9186 0.2985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4863 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -1.0475 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.0623 -1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -2.2441 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 5 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 11 2 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 1 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 1 0 0 0 17 24 1 0 0 0 0 18 24 1 6 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 6 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46229105
ChEMBL	CHEMBL600981
ZINC

Physicochemical Properties

Molecular Weight:	398.18
ALogP:	0.1338
MLogP:	3.11
XLogP:	1.29
# Rotatable Bonds:	8
Polar Surface Area:	69.26
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	29

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