NPASS Natural Product

Natural Product: NPC119722

Natural Product ID:	NPC119722
Common Name:	Jerantinine A
IUPAC Name:
Synonyms:
Molecular Formula:	C22H26N2O4
Standard InCHIKey:	QRYQVCQRVMGDEO-FKBYEOEOSA-N
Standard InCHI:	InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
Canonical SMILES:	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota		PMID[18778099]
NPO31143	Hazunta modesta	NA	NA	NA		DOI[10.1016/0031-9422(79)83016-2]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	Leaves	PMID[18778099]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	1990	nM	18778099
NPT2	Others	Unspecified		IC50	=	1730	nM	18778099

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 NPC119722 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	261
0.1-0.2	1218
0.2-0.3	4346
0.3-0.4	8211
0.4-0.5	6170
0.5-0.6	9114
0.6-0.7	1391
0.7-0.8	158
0.8-0.85	5
0.85-0.9	9
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9689	High Similarity	NPC126556
0.9684	High Similarity	NPC269449
0.9628	High Similarity	NPC475147
0.9427	High Similarity	NPC475133
0.92	High Similarity	NPC128476
0.9064	High Similarity	NPC19175
0.8989	High Similarity	NPC203628
0.8989	High Similarity	NPC22476
0.8936	High Similarity	NPC5630
0.8827	High Similarity	NPC87714
0.8802	High Similarity	NPC303214
0.8769	High Similarity	NPC232600
0.8719	High Similarity	NPC195636
0.8679	High Similarity	NPC291173
0.8592	High Similarity	NPC476069
0.8431	Intermediate Similarity	NPC127996
0.8261	Intermediate Similarity	NPC189661
0.8159	Intermediate Similarity	NPC127178
0.801	Intermediate Similarity	NPC161804
0.8	Intermediate Similarity	NPC231924
0.799	Intermediate Similarity	NPC159815
0.7981	Intermediate Similarity	NPC10653
0.7981	Intermediate Similarity	NPC318525
0.7972	Intermediate Similarity	NPC77777
0.7961	Intermediate Similarity	NPC246140
0.7961	Intermediate Similarity	NPC195787
0.7934	Intermediate Similarity	NPC288110
0.7902	Intermediate Similarity	NPC469722
0.7882	Intermediate Similarity	NPC218733
0.7882	Intermediate Similarity	NPC100863
0.7882	Intermediate Similarity	NPC138615
0.7882	Intermediate Similarity	NPC132874
0.7882	Intermediate Similarity	NPC265642
0.785	Intermediate Similarity	NPC222046
0.7834	Intermediate Similarity	NPC115588
0.7816	Intermediate Similarity	NPC1464
0.7773	Intermediate Similarity	NPC82541
0.775	Intermediate Similarity	NPC477186
0.7742	Intermediate Similarity	NPC148124
0.7736	Intermediate Similarity	NPC470482
0.7736	Intermediate Similarity	NPC470481
0.7727	Intermediate Similarity	NPC97584
0.7713	Intermediate Similarity	NPC123241
0.7696	Intermediate Similarity	NPC99724
0.7696	Intermediate Similarity	NPC46259
0.7689	Intermediate Similarity	NPC151171
0.7684	Intermediate Similarity	NPC293458
0.7682	Intermediate Similarity	NPC473458
0.7665	Intermediate Similarity	NPC477395
0.7653	Intermediate Similarity	NPC186669
0.7624	Intermediate Similarity	NPC474059
0.7612	Intermediate Similarity	NPC21425
0.7602	Intermediate Similarity	NPC248903
0.7557	Intermediate Similarity	NPC26928
0.7526	Intermediate Similarity	NPC61013
0.75	Intermediate Similarity	NPC469450
0.7488	Intermediate Similarity	NPC10732
0.7476	Intermediate Similarity	NPC243626
0.7464	Intermediate Similarity	NPC67904
0.7464	Intermediate Similarity	NPC138830
0.7453	Intermediate Similarity	NPC477161
0.7448	Intermediate Similarity	NPC248117
0.7445	Intermediate Similarity	NPC154922
0.7444	Intermediate Similarity	NPC471513
0.7435	Intermediate Similarity	NPC469452
0.7435	Intermediate Similarity	NPC469451
0.7429	Intermediate Similarity	NPC469732
0.7396	Intermediate Similarity	NPC193410
0.7396	Intermediate Similarity	NPC36495
0.7385	Intermediate Similarity	NPC234772
0.738	Intermediate Similarity	NPC301501
0.7379	Intermediate Similarity	NPC204970
0.7378	Intermediate Similarity	NPC223242
0.7371	Intermediate Similarity	NPC477393
0.7371	Intermediate Similarity	NPC329932
0.7368	Intermediate Similarity	NPC17677
0.7366	Intermediate Similarity	NPC470480
0.7361	Intermediate Similarity	NPC220241
0.7361	Intermediate Similarity	NPC295479
0.735	Intermediate Similarity	NPC99043
0.735	Intermediate Similarity	NPC218594
0.7346	Intermediate Similarity	NPC471489
0.7339	Intermediate Similarity	NPC120239
0.7337	Intermediate Similarity	NPC203202
0.7337	Intermediate Similarity	NPC264482
0.7336	Intermediate Similarity	NPC478075
0.7336	Intermediate Similarity	NPC131977
0.7325	Intermediate Similarity	NPC476220
0.7325	Intermediate Similarity	NPC160113
0.7324	Intermediate Similarity	NPC268077
0.7313	Intermediate Similarity	NPC139373
0.7313	Intermediate Similarity	NPC283810
0.7313	Intermediate Similarity	NPC5167
0.7313	Intermediate Similarity	NPC85613
0.7308	Intermediate Similarity	NPC230313
0.7308	Intermediate Similarity	NPC477396
0.7302	Intermediate Similarity	NPC100573
0.7302	Intermediate Similarity	NPC207873
0.73	Intermediate Similarity	NPC329982
0.7284	Intermediate Similarity	NPC113455
0.7277	Intermediate Similarity	NPC207971
0.7277	Intermediate Similarity	NPC122886
0.7269	Intermediate Similarity	NPC477160
0.726	Intermediate Similarity	NPC203972
0.7259	Intermediate Similarity	NPC224970
0.7259	Intermediate Similarity	NPC167724
0.7259	Intermediate Similarity	NPC223595
0.7241	Intermediate Similarity	NPC159963
0.7233	Intermediate Similarity	NPC162694
0.7233	Intermediate Similarity	NPC230098
0.7225	Intermediate Similarity	NPC477397
0.7204	Intermediate Similarity	NPC71124
0.7198	Intermediate Similarity	NPC476258
0.7198	Intermediate Similarity	NPC304837
0.7198	Intermediate Similarity	NPC473569
0.7196	Intermediate Similarity	NPC473460
0.7191	Intermediate Similarity	NPC469734
0.7186	Intermediate Similarity	NPC471604
0.7184	Intermediate Similarity	NPC14994
0.7182	Intermediate Similarity	NPC298449
0.7178	Intermediate Similarity	NPC6974
0.7171	Intermediate Similarity	NPC52262
0.7171	Intermediate Similarity	NPC473007
0.7168	Intermediate Similarity	NPC476436
0.7163	Intermediate Similarity	NPC25401
0.7162	Intermediate Similarity	NPC182853
0.7157	Intermediate Similarity	NPC474745
0.715	Intermediate Similarity	NPC477185
0.7143	Intermediate Similarity	NPC90185
0.7136	Intermediate Similarity	NPC33902
0.7136	Intermediate Similarity	NPC276674
0.713	Intermediate Similarity	NPC219397
0.7129	Intermediate Similarity	NPC477187
0.7129	Intermediate Similarity	NPC473004
0.7128	Intermediate Similarity	NPC147091
0.7121	Intermediate Similarity	NPC476569
0.7115	Intermediate Similarity	NPC174629
0.7115	Intermediate Similarity	NPC473008
0.7109	Intermediate Similarity	NPC33256
0.7109	Intermediate Similarity	NPC473375
0.7109	Intermediate Similarity	NPC97100
0.7109	Intermediate Similarity	NPC125924
0.7108	Intermediate Similarity	NPC474325
0.7095	Intermediate Similarity	NPC254957
0.7095	Intermediate Similarity	NPC94499
0.7089	Intermediate Similarity	NPC5374
0.7085	Intermediate Similarity	NPC96321
0.7085	Intermediate Similarity	NPC303658
0.7085	Intermediate Similarity	NPC473041
0.7083	Intermediate Similarity	NPC14339
0.7083	Intermediate Similarity	NPC163829
0.7081	Intermediate Similarity	NPC28510
0.7078	Intermediate Similarity	NPC89549
0.7071	Intermediate Similarity	NPC70172
0.7067	Intermediate Similarity	NPC320088
0.7067	Intermediate Similarity	NPC118189
0.7062	Intermediate Similarity	NPC469815
0.7062	Intermediate Similarity	NPC469816
0.7059	Intermediate Similarity	NPC237044
0.7056	Intermediate Similarity	NPC25897
0.7056	Intermediate Similarity	NPC315498
0.7056	Intermediate Similarity	NPC230942
0.7053	Intermediate Similarity	NPC475981
0.7053	Intermediate Similarity	NPC474746
0.7048	Intermediate Similarity	NPC226708
0.7048	Intermediate Similarity	NPC196231
0.7042	Intermediate Similarity	NPC193906
0.7042	Intermediate Similarity	NPC23080
0.7039	Intermediate Similarity	NPC298339
0.7031	Intermediate Similarity	NPC194740
0.703	Intermediate Similarity	NPC329338
0.703	Intermediate Similarity	NPC469726
0.702	Intermediate Similarity	NPC205167
0.7013	Intermediate Similarity	NPC475720
0.7013	Intermediate Similarity	NPC474192
0.7013	Intermediate Similarity	NPC476429
0.701	Intermediate Similarity	NPC304675
0.7005	Intermediate Similarity	NPC102760
0.6996	Remote Similarity	NPC469928
0.6996	Remote Similarity	NPC330009
0.6991	Remote Similarity	NPC199277
0.6991	Remote Similarity	NPC135887
0.6991	Remote Similarity	NPC474077
0.6991	Remote Similarity	NPC76478
0.699	Remote Similarity	NPC469428
0.6985	Remote Similarity	NPC299582
0.6985	Remote Similarity	NPC24954
0.6984	Remote Similarity	NPC195788
0.6984	Remote Similarity	NPC237901
0.6983	Remote Similarity	NPC473105
0.698	Remote Similarity	NPC470324
0.6976	Remote Similarity	NPC474470
0.6976	Remote Similarity	NPC70092
0.6976	Remote Similarity	NPC39822
0.6974	Remote Similarity	NPC477394
0.6961	Remote Similarity	NPC4669
0.6957	Remote Similarity	NPC311906
0.6955	Remote Similarity	NPC168250
0.6952	Remote Similarity	NPC474904
0.6946	Remote Similarity	NPC474708

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119722 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	175
0.1-0.2	595
0.2-0.3	907
0.3-0.4	1564
0.4-0.5	2721
0.5-0.6	2510
0.6-0.7	651
0.7-0.8	38
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
0.7816	Intermediate Similarity	NPD956	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD4859	Phase 1
0.7442	Intermediate Similarity	NPD683	Approved
0.7381	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD6723	Discontinued
0.7321	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD4493	Discontinued
0.7264	Intermediate Similarity	NPD7479	Phase 2
0.719	Intermediate Similarity	NPD5582	Discontinued
0.7143	Intermediate Similarity	NPD4082	Approved
0.7136	Intermediate Similarity	NPD4455	Discontinued
0.7123	Intermediate Similarity	NPD5071	Phase 2
0.7097	Intermediate Similarity	NPD4596	Phase 1
0.7091	Intermediate Similarity	NPD3888	Discontinued
0.7091	Intermediate Similarity	NPD4494	Approved
0.7091	Intermediate Similarity	NPD4492	Approved
0.7085	Intermediate Similarity	NPD3983	Phase 3
0.7085	Intermediate Similarity	NPD3984	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD3893	Discontinued
0.7072	Intermediate Similarity	NPD8149	Discontinued
0.7071	Intermediate Similarity	NPD4796	Discontinued
0.7056	Intermediate Similarity	NPD19	Approved
0.7056	Intermediate Similarity	NPD1743	Approved
0.7056	Intermediate Similarity	NPD1742	Approved
0.7048	Intermediate Similarity	NPD5937	Approved
0.7047	Intermediate Similarity	NPD814	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD4668	Phase 2
0.704	Intermediate Similarity	NPD3940	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7281	Phase 3
0.7039	Intermediate Similarity	NPD7280	Phase 3
0.7033	Intermediate Similarity	NPD5928	Phase 1
0.7022	Intermediate Similarity	NPD5433	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4084	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7186	Phase 3
0.7016	Intermediate Similarity	NPD8364	Approved
0.7016	Intermediate Similarity	NPD8363	Approved
0.7005	Intermediate Similarity	NPD3298	Approved
0.6986	Remote Similarity	NPD3472	Approved
0.6986	Remote Similarity	NPD4022	Approved
0.6984	Remote Similarity	NPD8428	Approved
0.6984	Remote Similarity	NPD8467	Approved
0.6984	Remote Similarity	NPD8427	Approved
0.6984	Remote Similarity	NPD8466	Approved
0.6984	Remote Similarity	NPD8429	Approved
0.6984	Remote Similarity	NPD8465	Approved
0.6983	Remote Similarity	NPD6625	Approved
0.698	Remote Similarity	NPD2898	Approved
0.6979	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD2899	Discontinued
0.6976	Remote Similarity	NPD6297	Approved
0.6972	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD3634	Approved
0.6967	Remote Similarity	NPD3633	Approved
0.6965	Remote Similarity	NPD5183	Approved
0.6965	Remote Similarity	NPD5186	Approved
0.6961	Remote Similarity	NPD5600	Discontinued
0.696	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7559	Phase 2
0.6947	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7263	Phase 2
0.6934	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD4083	Discontinued
0.6927	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3372	Discontinued
0.6923	Remote Similarity	NPD5860	Discontinued
0.6915	Remote Similarity	NPD2821	Approved
0.6912	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD5658	Approved
0.6903	Remote Similarity	NPD5496	Approved
0.6897	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD3793	Phase 3
0.6875	Remote Similarity	NPD8426	Approved
0.6875	Remote Similarity	NPD8460	Approved
0.6875	Remote Similarity	NPD8459	Approved
0.6875	Remote Similarity	NPD8425	Approved
0.6867	Remote Similarity	NPD4885	Approved
0.6861	Remote Similarity	NPD7827	Phase 1
0.686	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD5610	Approved
0.6853	Remote Similarity	NPD6199	Discontinued
0.6847	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6851	Approved
0.6842	Remote Similarity	NPD6853	Approved
0.6832	Remote Similarity	NPD6457	Approved
0.6806	Remote Similarity	NPD6877	Discontinued
0.6796	Remote Similarity	NPD5312	Approved
0.6796	Remote Similarity	NPD5313	Approved
0.6789	Remote Similarity	NPD6238	Discontinued
0.678	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3631	Phase 3
0.6774	Remote Similarity	NPD3297	Approved
0.6773	Remote Similarity	NPD4040	Phase 1
0.6766	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7955	Approved
0.6761	Remote Similarity	NPD2488	Approved
0.6761	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7956	Approved
0.6761	Remote Similarity	NPD5641	Discontinued
0.6761	Remote Similarity	NPD2490	Approved
0.6749	Remote Similarity	NPD6107	Approved
0.6741	Remote Similarity	NPD1945	Phase 1
0.673	Remote Similarity	NPD6340	Approved
0.673	Remote Similarity	NPD6339	Approved
0.6726	Remote Similarity	NPD3591	Approved
0.6726	Remote Similarity	NPD3592	Approved
0.6721	Remote Similarity	NPD8091	Phase 3
0.6714	Remote Similarity	NPD2843	Phase 2
0.6714	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD2845	Phase 2
0.6711	Remote Similarity	NPD7225	Discontinued
0.6711	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD6517	Phase 3
0.6701	Remote Similarity	NPD1305	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD7891	Discontinued
0.6697	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD5025	Approved
0.6695	Remote Similarity	NPD7560	Approved
0.6683	Remote Similarity	NPD2672	Discontinued
0.6682	Remote Similarity	NPD2907	Approved
0.6682	Remote Similarity	NPD2906	Approved
0.6667	Remote Similarity	NPD7256	Discontinued
0.6667	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8358	Approved
0.6652	Remote Similarity	NPD3437	Discontinued
0.6651	Remote Similarity	NPD5445	Approved
0.665	Remote Similarity	NPD3641	Approved
0.665	Remote Similarity	NPD3639	Approved
0.665	Remote Similarity	NPD3640	Phase 3
0.6638	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD7476	Discontinued
0.6636	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4166	Phase 2
0.6627	Remote Similarity	NPD7803	Approved
0.6624	Remote Similarity	NPD4373	Phase 2
0.6624	Remote Similarity	NPD7922	Phase 1
0.6621	Remote Similarity	NPD6874	Approved
0.662	Remote Similarity	NPD4539	Phase 1
0.662	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD4604	Approved
0.6606	Remote Similarity	NPD4605	Approved
0.6604	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD6997	Phase 2
0.6592	Remote Similarity	NPD8489	Phase 1
0.6591	Remote Similarity	NPD6612	Phase 2
0.6585	Remote Similarity	NPD2680	Approved
0.6585	Remote Similarity	NPD2681	Approved
0.6583	Remote Similarity	NPD824	Approved
0.6579	Remote Similarity	NPD4897	Phase 2
0.6575	Remote Similarity	NPD4420	Approved
0.6571	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.657	Remote Similarity	NPD27	Approved
0.657	Remote Similarity	NPD2489	Approved
0.657	Remote Similarity	NPD2248	Approved
0.657	Remote Similarity	NPD2246	Approved
0.6568	Remote Similarity	NPD4981	Phase 2
0.6567	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD7279	Phase 2
0.6567	Remote Similarity	NPD7278	Phase 2
0.6567	Remote Similarity	NPD3912	Discontinued
0.6561	Remote Similarity	NPD3416	Discontinued
0.6561	Remote Similarity	NPD3450	Approved
0.6561	Remote Similarity	NPD2493	Approved
0.6561	Remote Similarity	NPD2494	Approved
0.6561	Remote Similarity	NPD3452	Approved
0.6555	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD4467	Phase 2
0.6547	Remote Similarity	NPD4465	Phase 2
0.654	Remote Similarity	NPD3442	Approved
0.654	Remote Similarity	NPD3441	Approved
0.6538	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5005	Approved
0.6532	Remote Similarity	NPD2491	Approved
0.6532	Remote Similarity	NPD3516	Approved
0.6532	Remote Similarity	NPD3448	Approved
0.6532	Remote Similarity	NPD3515	Approved
0.6532	Remote Similarity	NPD5006	Approved
0.6526	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD8167	Discontinued
0.6522	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD6873	Phase 2
0.6513	Remote Similarity	NPD7797	Approved
0.6513	Remote Similarity	NPD7796	Approved
0.6512	Remote Similarity	NPD5188	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD3349	Phase 2
0.6502	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6498	Remote Similarity	NPD4952	Phase 3
0.6496	Remote Similarity	NPD7542	Phase 3
0.6495	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7293	Approved
0.649	Remote Similarity	NPD4481	Phase 3

Structure

CID119722 OpenBabel06191715472D 28 32 0 0 1 0 0 0 0 0999 V2000 1.6535 2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 5.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 2.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 2.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.9156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0046 1.3835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6164 1.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4272 2.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6579 0.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 4.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 4.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 4 1 1 0 0 0 22 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	25112179
ChEMBL	CHEMBL497669
ZINC

Physicochemical Properties

Molecular Weight:	382.19
ALogP:	-0.363
MLogP:	3.22
XLogP:	1.822
# Rotatable Bonds:	8
Polar Surface Area:	71.03
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	28

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