NPASS Natural Product

Natural Product: NPC38961

Natural Product ID:	NPC38961
Common Name:	Aristolochic Acid-I Methyl Ester
IUPAC Name:	methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Synonyms:	Aristolochic Acid-I Methyl Ester
Molecular Formula:	C18H13NO7
Standard InCHIKey:	RZUABJWVTLHGHJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3
Canonical SMILES:	COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO23841	Dysophylla verticillata	NA	NA	NA	UNPD*
NPO4533	Spatoglossum schmittii	Species	Dictyotaceae	Eukaryota	UNPD*
NPO18443	Aristolochia manshuriensis	Species	Aristolochiaceae	Eukaryota	PMID[21353775]
NPO3961	Lavandula hybrida	Species	Lamiaceae	Eukaryota	UNPD*
NPO267	Couepia polyandra	Species	Chrysobalanaceae	Eukaryota	UNPD*
NPO10846	Aristolochia rotunda	Species	Aristolochiaceae	Eukaryota	UNPD*

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	>	10	ug/ml	21353775

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 NPC38961 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	342
0.1-0.2	1783
0.2-0.3	3778
0.3-0.4	8380
0.4-0.5	3968
0.5-0.6	8983
0.6-0.7	3491
0.7-0.8	150
0.8-0.85	2
0.85-0.9	0
0.9-0.95	3
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9784	High Similarity	NPC85661
0.973	High Similarity	NPC46679
0.9679	High Similarity	NPC186569
0.9679	High Similarity	NPC61731
0.9677	High Similarity	NPC121510
0.9677	High Similarity	NPC171882
0.9577	High Similarity	NPC124658
0.9577	High Similarity	NPC227361
0.9524	High Similarity	NPC91234
0.9424	High Similarity	NPC290227
0.9375	High Similarity	NPC240684
0.933	High Similarity	NPC256422
0.825	Intermediate Similarity	NPC90185
0.8186	Intermediate Similarity	NPC55470
0.7956	Intermediate Similarity	NPC118332
0.7897	Intermediate Similarity	NPC296742
0.7892	Intermediate Similarity	NPC207873
0.7892	Intermediate Similarity	NPC100573
0.7846	Intermediate Similarity	NPC224293
0.7843	Intermediate Similarity	NPC308943
0.7843	Intermediate Similarity	NPC222561
0.7806	Intermediate Similarity	NPC112676
0.7795	Intermediate Similarity	NPC69213
0.7784	Intermediate Similarity	NPC109765
0.7742	Intermediate Similarity	NPC202495
0.7716	Intermediate Similarity	NPC312531
0.7711	Intermediate Similarity	NPC23080
0.7711	Intermediate Similarity	NPC193906
0.7701	Intermediate Similarity	NPC125713
0.7696	Intermediate Similarity	NPC207971
0.765	Intermediate Similarity	NPC29472
0.7629	Intermediate Similarity	NPC260118
0.7602	Intermediate Similarity	NPC249405
0.76	Intermediate Similarity	NPC254957
0.759	Intermediate Similarity	NPC192939
0.759	Intermediate Similarity	NPC215747
0.7586	Intermediate Similarity	NPC5374
0.7583	Intermediate Similarity	NPC298449
0.7577	Intermediate Similarity	NPC265383
0.7573	Intermediate Similarity	NPC268077
0.7537	Intermediate Similarity	NPC71124
0.7513	Intermediate Similarity	NPC28425
0.75	Intermediate Similarity	NPC239113
0.75	Intermediate Similarity	NPC115123
0.7487	Intermediate Similarity	NPC54179
0.7487	Intermediate Similarity	NPC474009
0.7462	Intermediate Similarity	NPC119579
0.746	Intermediate Similarity	NPC19600
0.7459	Intermediate Similarity	NPC300983
0.7437	Intermediate Similarity	NPC219170
0.7437	Intermediate Similarity	NPC180253
0.7424	Intermediate Similarity	NPC276060
0.7411	Intermediate Similarity	NPC311936
0.7382	Intermediate Similarity	NPC78944
0.7374	Intermediate Similarity	NPC179704
0.736	Intermediate Similarity	NPC190461
0.7356	Intermediate Similarity	NPC159101
0.7353	Intermediate Similarity	NPC470023
0.7346	Intermediate Similarity	NPC46990
0.7344	Intermediate Similarity	NPC15212
0.7317	Intermediate Similarity	NPC470021
0.7313	Intermediate Similarity	NPC22928
0.7312	Intermediate Similarity	NPC127827
0.731	Intermediate Similarity	NPC287588
0.7306	Intermediate Similarity	NPC116838
0.7306	Intermediate Similarity	NPC22130
0.7277	Intermediate Similarity	NPC474904
0.7273	Intermediate Similarity	NPC475722
0.7257	Intermediate Similarity	NPC182907
0.7257	Intermediate Similarity	NPC189903
0.724	Intermediate Similarity	NPC474043
0.7222	Intermediate Similarity	NPC85613
0.7222	Intermediate Similarity	NPC5167
0.7219	Intermediate Similarity	NPC24193
0.7216	Intermediate Similarity	NPC198796
0.7212	Intermediate Similarity	NPC108342
0.7208	Intermediate Similarity	NPC285941
0.7194	Intermediate Similarity	NPC471923
0.7188	Intermediate Similarity	NPC167098
0.7188	Intermediate Similarity	NPC296044
0.7179	Intermediate Similarity	NPC247389
0.7174	Intermediate Similarity	NPC137920
0.7174	Intermediate Similarity	NPC125134
0.7174	Intermediate Similarity	NPC86455
0.7173	Intermediate Similarity	NPC234730
0.7171	Intermediate Similarity	NPC302001
0.7166	Intermediate Similarity	NPC181464
0.7157	Intermediate Similarity	NPC475453
0.7157	Intermediate Similarity	NPC303581
0.7157	Intermediate Similarity	NPC473531
0.7157	Intermediate Similarity	NPC227683
0.7157	Intermediate Similarity	NPC67978
0.7156	Intermediate Similarity	NPC244606
0.7156	Intermediate Similarity	NPC156728
0.7143	Intermediate Similarity	NPC124313
0.7136	Intermediate Similarity	NPC283810
0.7135	Intermediate Similarity	NPC261484
0.7135	Intermediate Similarity	NPC473900
0.7128	Intermediate Similarity	NPC19948
0.7128	Intermediate Similarity	NPC476432
0.7128	Intermediate Similarity	NPC219341
0.7128	Intermediate Similarity	NPC24264
0.7124	Intermediate Similarity	NPC22481
0.7122	Intermediate Similarity	NPC294244
0.7115	Intermediate Similarity	NPC17677
0.7114	Intermediate Similarity	NPC196771
0.7107	Intermediate Similarity	NPC174734
0.7107	Intermediate Similarity	NPC474042
0.7105	Intermediate Similarity	NPC104353
0.7101	Intermediate Similarity	NPC162653
0.7098	Intermediate Similarity	NPC82733
0.7098	Intermediate Similarity	NPC143328
0.7098	Intermediate Similarity	NPC76458
0.7097	Intermediate Similarity	NPC229787
0.7085	Intermediate Similarity	NPC308267
0.7085	Intermediate Similarity	NPC52598
0.7081	Intermediate Similarity	NPC212163
0.7078	Intermediate Similarity	NPC195120
0.7077	Intermediate Similarity	NPC225774
0.7077	Intermediate Similarity	NPC167546
0.7077	Intermediate Similarity	NPC16805
0.7077	Intermediate Similarity	NPC302527
0.7074	Intermediate Similarity	NPC166722
0.7062	Intermediate Similarity	NPC15764
0.7062	Intermediate Similarity	NPC68619
0.7059	Intermediate Similarity	NPC320088
0.7056	Intermediate Similarity	NPC84164
0.7056	Intermediate Similarity	NPC207283
0.7056	Intermediate Similarity	NPC477884
0.705	Intermediate Similarity	NPC292712
0.705	Intermediate Similarity	NPC471921
0.705	Intermediate Similarity	NPC129930
0.705	Intermediate Similarity	NPC114550
0.705	Intermediate Similarity	NPC471920
0.705	Intermediate Similarity	NPC20114
0.705	Intermediate Similarity	NPC474075
0.705	Intermediate Similarity	NPC312006
0.705	Intermediate Similarity	NPC471922
0.705	Intermediate Similarity	NPC473697
0.7047	Intermediate Similarity	NPC301897
0.7035	Intermediate Similarity	NPC117911
0.7035	Intermediate Similarity	NPC227033
0.7033	Intermediate Similarity	NPC70290
0.7033	Intermediate Similarity	NPC46744
0.7033	Intermediate Similarity	NPC124302
0.7033	Intermediate Similarity	NPC73020
0.7033	Intermediate Similarity	NPC215098
0.7033	Intermediate Similarity	NPC14622
0.7026	Intermediate Similarity	NPC65784
0.7026	Intermediate Similarity	NPC139876
0.7023	Intermediate Similarity	NPC477825
0.7018	Intermediate Similarity	NPC476220
0.7018	Intermediate Similarity	NPC160113
0.7016	Intermediate Similarity	NPC220577
0.7015	Intermediate Similarity	NPC121400
0.7015	Intermediate Similarity	NPC184624
0.7014	Intermediate Similarity	NPC295676
0.7014	Intermediate Similarity	NPC118154
0.7014	Intermediate Similarity	NPC157983
0.7013	Intermediate Similarity	NPC210296
0.701	Intermediate Similarity	NPC18306
0.7005	Intermediate Similarity	NPC210918
0.7005	Intermediate Similarity	NPC471305
0.7	Intermediate Similarity	NPC87560
0.6995	Remote Similarity	NPC3273
0.6995	Remote Similarity	NPC472835
0.6992	Remote Similarity	NPC183537
0.6991	Remote Similarity	NPC278525
0.6991	Remote Similarity	NPC25961
0.699	Remote Similarity	NPC309335
0.699	Remote Similarity	NPC319749
0.699	Remote Similarity	NPC258322
0.699	Remote Similarity	NPC296540
0.699	Remote Similarity	NPC191352
0.6987	Remote Similarity	NPC154922
0.6984	Remote Similarity	NPC211296
0.698	Remote Similarity	NPC193377
0.698	Remote Similarity	NPC27887
0.6974	Remote Similarity	NPC24954
0.6974	Remote Similarity	NPC325122
0.697	Remote Similarity	NPC86469
0.6967	Remote Similarity	NPC72788
0.6967	Remote Similarity	NPC314100
0.6967	Remote Similarity	NPC226652
0.6967	Remote Similarity	NPC120671
0.6965	Remote Similarity	NPC35680
0.6961	Remote Similarity	NPC33902
0.6961	Remote Similarity	NPC276674
0.6961	Remote Similarity	NPC116007
0.6957	Remote Similarity	NPC226708
0.6954	Remote Similarity	NPC280778
0.6947	Remote Similarity	NPC475848
0.6947	Remote Similarity	NPC474306
0.6942	Remote Similarity	NPC237579
0.6939	Remote Similarity	NPC474770
0.6938	Remote Similarity	NPC33256
0.6935	Remote Similarity	NPC6152
0.6934	Remote Similarity	NPC471489
0.6931	Remote Similarity	NPC24257
0.6931	Remote Similarity	NPC114364

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC38961 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	985
0.2-0.3	829
0.3-0.4	2470
0.4-0.5	2705
0.5-0.6	1521
0.6-0.7	351
0.7-0.8	11
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
0.7382	Intermediate Similarity	NPD710	Clinical (unspecified phase)
0.7354	Intermediate Similarity	NPD6723	Discontinued
0.733	Intermediate Similarity	NPD3252	Approved
0.7251	Intermediate Similarity	NPD6296	Discontinued
0.715	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD4859	Phase 1
0.7129	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD4084	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD1221	Approved
0.7035	Intermediate Similarity	NPD8067	Phase 3
0.7033	Intermediate Similarity	NPD4420	Approved
0.699	Remote Similarity	NPD2821	Approved
0.6984	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6625	Approved
0.6954	Remote Similarity	NPD6232	Discontinued
0.6948	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3251	Approved
0.6901	Remote Similarity	NPD5005	Approved
0.6901	Remote Similarity	NPD5006	Approved
0.6884	Remote Similarity	NPD1220	Phase 1
0.685	Remote Similarity	NPD7473	Discontinued
0.6845	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD6385	Approved
0.6839	Remote Similarity	NPD6386	Approved
0.6834	Remote Similarity	NPD5242	Approved
0.6825	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.682	Remote Similarity	NPD5950	Discontinued
0.6808	Remote Similarity	NPD4107	Approved
0.6782	Remote Similarity	NPD5844	Phase 1
0.6753	Remote Similarity	NPD7922	Phase 1
0.6744	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD4846	Phase 2
0.6735	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD7546	Discontinued
0.6699	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD4482	Phase 3
0.6698	Remote Similarity	NPD7476	Discontinued
0.6695	Remote Similarity	NPD3752	Phase 2
0.6682	Remote Similarity	NPD5914	Approved
0.6651	Remote Similarity	NPD3289	Phase 3
0.6651	Remote Similarity	NPD3290	Approved
0.665	Remote Similarity	NPD5978	Approved
0.665	Remote Similarity	NPD5977	Approved
0.6636	Remote Similarity	NPD5071	Phase 2
0.6633	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD37	Approved
0.6619	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5519	Discontinued
0.6573	Remote Similarity	NPD7256	Discontinued
0.6571	Remote Similarity	NPD1898	Discontinued
0.6571	Remote Similarity	NPD3398	Discontinued
0.6569	Remote Similarity	NPD7177	Discontinued
0.6567	Remote Similarity	NPD6457	Approved
0.6564	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7278	Phase 2
0.655	Remote Similarity	NPD7279	Phase 2
0.655	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD2979	Phase 3
0.654	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD2968	Approved
0.6538	Remote Similarity	NPD2971	Approved
0.6533	Remote Similarity	NPD4966	Approved
0.6533	Remote Similarity	NPD4967	Phase 2
0.6533	Remote Similarity	NPD4965	Approved
0.6532	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.653	Remote Similarity	NPD7891	Discontinued
0.6514	Remote Similarity	NPD7627	Approved
0.6514	Remote Similarity	NPD7626	Approved
0.6502	Remote Similarity	NPD683	Approved
0.6495	Remote Similarity	NPD9509	Clinical (unspecified phase)
0.649	Remote Similarity	NPD1891	Discontinued
0.6485	Remote Similarity	NPD7199	Phase 2
0.6485	Remote Similarity	NPD2247	Approved
0.6485	Remote Similarity	NPD2249	Approved
0.648	Remote Similarity	NPD7458	Discontinued
0.6473	Remote Similarity	NPD7827	Phase 1
0.6471	Remote Similarity	NPD4481	Phase 3
0.6468	Remote Similarity	NPD6234	Discontinued
0.6465	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6461	Remote Similarity	NPD8367	Approved
0.646	Remote Similarity	NPD5025	Approved
0.646	Remote Similarity	NPD8149	Discontinued
0.6455	Remote Similarity	NPD2438	Suspended
0.6449	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6212	Phase 3
0.6449	Remote Similarity	NPD6213	Phase 3
0.6444	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD7038	Approved
0.6442	Remote Similarity	NPD7039	Approved
0.6438	Remote Similarity	NPD3057	Approved
0.6436	Remote Similarity	NPD5494	Approved
0.6435	Remote Similarity	NPD2975	Approved
0.6435	Remote Similarity	NPD2974	Approved
0.6435	Remote Similarity	NPD2973	Approved
0.6429	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7783	Phase 2
0.6422	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD3437	Discontinued
0.6415	Remote Similarity	NPD3349	Phase 2
0.6414	Remote Similarity	NPD6873	Phase 2
0.6408	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD8127	Discontinued
0.64	Remote Similarity	NPD7225	Discontinued
0.6398	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD3226	Approved
0.6394	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD5805	Approved
0.6386	Remote Similarity	NPD7708	Approved
0.6377	Remote Similarity	NPD3965	Phase 1
0.6376	Remote Similarity	NPD3763	Approved
0.6376	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD6874	Approved
0.6376	Remote Similarity	NPD2899	Discontinued
0.6372	Remote Similarity	NPD4356	Discontinued
0.6364	Remote Similarity	NPD2972	Approved
0.6364	Remote Similarity	NPD3533	Approved
0.636	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.636	Remote Similarity	NPD5980	Discovery
0.6356	Remote Similarity	NPD8492	Approved
0.6351	Remote Similarity	NPD7999	Approved
0.6351	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.635	Remote Similarity	NPD4335	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD4580	Approved
0.6345	Remote Similarity	NPD2883	Discontinued
0.6344	Remote Similarity	NPD9471	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD8151	Discontinued
0.6338	Remote Similarity	NPD2792	Approved
0.6336	Remote Similarity	NPD3912	Discontinued
0.6332	Remote Similarity	NPD2672	Discontinued
0.6332	Remote Similarity	NPD2366	Approved
0.6329	Remote Similarity	NPD3818	Discontinued
0.6324	Remote Similarity	NPD2680	Approved
0.6324	Remote Similarity	NPD2681	Approved
0.6321	Remote Similarity	NPD7003	Approved
0.632	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD2493	Approved
0.6318	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD3450	Approved
0.6318	Remote Similarity	NPD2494	Approved
0.6318	Remote Similarity	NPD3452	Approved
0.6313	Remote Similarity	NPD5582	Discontinued
0.6313	Remote Similarity	NPD5811	Approved
0.6313	Remote Similarity	NPD6722	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD4505	Phase 1
0.6305	Remote Similarity	NPD919	Approved
0.6303	Remote Similarity	NPD7281	Phase 3
0.6303	Remote Similarity	NPD7280	Phase 3
0.6303	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD7654	Discontinued
0.6293	Remote Similarity	NPD6997	Phase 2
0.6293	Remote Similarity	NPD5183	Approved
0.6293	Remote Similarity	NPD5186	Approved
0.629	Remote Similarity	NPD2491	Approved
0.629	Remote Similarity	NPD3448	Approved
0.6289	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD6559	Discontinued
0.6285	Remote Similarity	NPD7803	Approved
0.6282	Remote Similarity	NPD7224	Discontinued
0.6282	Remote Similarity	NPD7223	Discontinued
0.6281	Remote Similarity	NPD3684	Discontinued
0.628	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD2490	Approved
0.6279	Remote Similarity	NPD5641	Discontinued
0.6279	Remote Similarity	NPD2488	Approved
0.6273	Remote Similarity	NPD6778	Approved
0.6273	Remote Similarity	NPD6781	Approved
0.6273	Remote Similarity	NPD6780	Approved
0.6273	Remote Similarity	NPD6776	Approved
0.6273	Remote Similarity	NPD6782	Approved
0.6273	Remote Similarity	NPD6779	Approved
0.6273	Remote Similarity	NPD6777	Approved
0.6269	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD1465	Phase 2
0.6256	Remote Similarity	NPD3453	Discontinued
0.625	Remote Similarity	NPD2346	Discontinued
0.625	Remote Similarity	NPD7583	Approved
0.625	Remote Similarity	NPD7228	Approved
0.625	Remote Similarity	NPD7907	Approved
0.625	Remote Similarity	NPD4302	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6238	Remote Similarity	NPD6184	Discontinued
0.6233	Remote Similarity	NPD7870	Phase 2
0.6233	Remote Similarity	NPD5928	Phase 1
0.6233	Remote Similarity	NPD6250	Discontinued
0.6233	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD4583	Approved
0.6233	Remote Similarity	NPD4582	Approved
0.6233	Remote Similarity	NPD7871	Phase 2
0.6227	Remote Similarity	NPD8285	Discontinued
0.6226	Remote Similarity	NPD8313	Approved
0.6226	Remote Similarity	NPD8312	Approved
0.6224	Remote Similarity	NPD6758	Approved
0.6224	Remote Similarity	NPD1543	Discontinued
0.6222	Remote Similarity	NPD7585	Approved
0.622	Remote Similarity	NPD5810	Discontinued

Structure

CID38961 OpenBabel06191715372D 26 29 0 0 0 0 0 0 0 0999 V2000 -5.2239 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -6.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -3.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -5.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -4.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -4.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -5.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.7820 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	96709
ChEMBL	CHEMBL1684823
ZINC

Physicochemical Properties

Molecular Weight:	355.07
ALogP:	0.3168
MLogP:	2.56
XLogP:	3.111
# Rotatable Bonds:	7
Polar Surface Area:	97.13
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	26

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