NPASS Natural Product

Natural Product: NPC240684

Natural Product ID:	NPC240684
Common Name:	Aristolochic D
IUPAC Name:	10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Synonyms:	Aristolochic acid-IVa; Aristolochic D
Molecular Formula:	C17H11NO8
Standard InCHIKey:	PADIFGYTAXNCRK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
Canonical SMILES:	COc1cc(O)cc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18443	Aristolochia manshuriensis	Species	Aristolochiaceae	Eukaryota	PMID[21353775]
NPO14814	Aristolochia contorta	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO24916	Aristolochia debilis	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO12468	Asarum heterotropoides	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO4659	Asiasarum heterotropoides	NA	NA	NA	TM-MC*
NPO29078	Asiasarum sieboldii	NA	NA	NA	TM-MC*
NPO7557	Aristolochia mollissima	Species	Aristolochiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	3
Potency	6

Activity Type	# Activity
Individual Protein	4
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1371	Individual Protein	Cyclin-dependent kinase 2	Homo sapiens	IC50	=	25000	nM	20097066
NPT2	Others	Unspecified		IC50	=	5.78	ug/ml	21353775
NPT2	Others	Unspecified		IC50	=	8.49	ug/ml	21353775
NPT2	Others	Unspecified		Potency		28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6513.1	nM	PubChem BioAssay data set
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1458.1	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		103.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		32642.7	nM	PubChem BioAssay data set

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 NPC240684 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	336
0.1-0.2	1708
0.2-0.3	3614
0.3-0.4	8320
0.4-0.5	4255
0.5-0.6	6247
0.6-0.7	6183
0.7-0.8	212
0.8-0.85	2
0.85-0.9	1
0.9-0.95	5
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9948	High Similarity	NPC290227
0.9583	High Similarity	NPC171882
0.9583	High Similarity	NPC85661
0.9583	High Similarity	NPC121510
0.9536	High Similarity	NPC91234
0.9531	High Similarity	NPC46679
0.9375	High Similarity	NPC38961
0.9095	High Similarity	NPC227361
0.9095	High Similarity	NPC124658
0.9091	High Similarity	NPC186569
0.9091	High Similarity	NPC61731
0.8873	High Similarity	NPC256422
0.8204	Intermediate Similarity	NPC90185
0.806	Intermediate Similarity	NPC29472
0.7857	Intermediate Similarity	NPC207873
0.7857	Intermediate Similarity	NPC100573
0.785	Intermediate Similarity	NPC180253
0.785	Intermediate Similarity	NPC219170
0.7772	Intermediate Similarity	NPC296742
0.7772	Intermediate Similarity	NPC112676
0.775	Intermediate Similarity	NPC276060
0.7723	Intermediate Similarity	NPC224293
0.7723	Intermediate Similarity	NPC22928
0.7721	Intermediate Similarity	NPC55470
0.7704	Intermediate Similarity	NPC474042
0.7704	Intermediate Similarity	NPC174734
0.7673	Intermediate Similarity	NPC69213
0.7668	Intermediate Similarity	NPC125713
0.7656	Intermediate Similarity	NPC109765
0.7653	Intermediate Similarity	NPC46990
0.7626	Intermediate Similarity	NPC117911
0.7617	Intermediate Similarity	NPC202495
0.7612	Intermediate Similarity	NPC196771
0.757	Intermediate Similarity	NPC477825
0.7562	Intermediate Similarity	NPC215747
0.7562	Intermediate Similarity	NPC192939
0.7558	Intermediate Similarity	NPC298449
0.7512	Intermediate Similarity	NPC260118
0.7488	Intermediate Similarity	NPC28425
0.7478	Intermediate Similarity	NPC227033
0.7465	Intermediate Similarity	NPC477826
0.7465	Intermediate Similarity	NPC477827
0.7463	Intermediate Similarity	NPC265383
0.7463	Intermediate Similarity	NPC474009
0.7462	Intermediate Similarity	NPC116838
0.7462	Intermediate Similarity	NPC22130
0.7449	Intermediate Similarity	NPC474770
0.7448	Intermediate Similarity	NPC118332
0.7438	Intermediate Similarity	NPC119579
0.7418	Intermediate Similarity	NPC159101
0.7415	Intermediate Similarity	NPC18306
0.7398	Intermediate Similarity	NPC474043
0.7395	Intermediate Similarity	NPC308943
0.7395	Intermediate Similarity	NPC222561
0.7389	Intermediate Similarity	NPC311936
0.7374	Intermediate Similarity	NPC198796
0.7356	Intermediate Similarity	NPC294244
0.7343	Intermediate Similarity	NPC312531
0.7342	Intermediate Similarity	NPC183537
0.733	Intermediate Similarity	NPC477828
0.7313	Intermediate Similarity	NPC471180
0.7313	Intermediate Similarity	NPC311912
0.7291	Intermediate Similarity	NPC471181
0.7277	Intermediate Similarity	NPC88557
0.7268	Intermediate Similarity	NPC104353
0.7264	Intermediate Similarity	NPC193906
0.7264	Intermediate Similarity	NPC23080
0.726	Intermediate Similarity	NPC474904
0.7259	Intermediate Similarity	NPC143328
0.7256	Intermediate Similarity	NPC207971
0.7246	Intermediate Similarity	NPC208797
0.7246	Intermediate Similarity	NPC53680
0.7245	Intermediate Similarity	NPC234730
0.7208	Intermediate Similarity	NPC239113
0.7208	Intermediate Similarity	NPC115123
0.7208	Intermediate Similarity	NPC473900
0.7206	Intermediate Similarity	NPC469506
0.7197	Intermediate Similarity	NPC77878
0.7192	Intermediate Similarity	NPC99613
0.7192	Intermediate Similarity	NPC49487
0.7184	Intermediate Similarity	NPC79736
0.7184	Intermediate Similarity	NPC472723
0.7184	Intermediate Similarity	NPC67629
0.7179	Intermediate Similarity	NPC78505
0.7178	Intermediate Similarity	NPC83049
0.7178	Intermediate Similarity	NPC118162
0.7178	Intermediate Similarity	NPC320471
0.7178	Intermediate Similarity	NPC29160
0.7172	Intermediate Similarity	NPC167098
0.7172	Intermediate Similarity	NPC296044
0.7172	Intermediate Similarity	NPC19600
0.7171	Intermediate Similarity	NPC477881
0.717	Intermediate Similarity	NPC162653
0.7164	Intermediate Similarity	NPC475865
0.7156	Intermediate Similarity	NPC254957
0.715	Intermediate Similarity	NPC249405
0.715	Intermediate Similarity	NPC267549
0.715	Intermediate Similarity	NPC5374
0.7143	Intermediate Similarity	NPC82763
0.7143	Intermediate Similarity	NPC268077
0.7143	Intermediate Similarity	NPC79322
0.7143	Intermediate Similarity	NPC245948
0.7143	Intermediate Similarity	NPC234331
0.7136	Intermediate Similarity	NPC193377
0.7136	Intermediate Similarity	NPC45846
0.7136	Intermediate Similarity	NPC325122
0.7131	Intermediate Similarity	NPC124313
0.7129	Intermediate Similarity	NPC477884
0.7129	Intermediate Similarity	NPC320088
0.7129	Intermediate Similarity	NPC57036
0.7122	Intermediate Similarity	NPC158226
0.7122	Intermediate Similarity	NPC114550
0.7122	Intermediate Similarity	NPC312006
0.7122	Intermediate Similarity	NPC178737
0.7122	Intermediate Similarity	NPC292712
0.7122	Intermediate Similarity	NPC20114
0.7122	Intermediate Similarity	NPC471921
0.7122	Intermediate Similarity	NPC471922
0.7122	Intermediate Similarity	NPC129930
0.7122	Intermediate Similarity	NPC474075
0.7122	Intermediate Similarity	NPC471920
0.7121	Intermediate Similarity	NPC14561
0.7121	Intermediate Similarity	NPC77807
0.7121	Intermediate Similarity	NPC5379
0.7115	Intermediate Similarity	NPC329161
0.7115	Intermediate Similarity	NPC240887
0.7115	Intermediate Similarity	NPC470091
0.7115	Intermediate Similarity	NPC212290
0.711	Intermediate Similarity	NPC475768
0.711	Intermediate Similarity	NPC80472
0.7109	Intermediate Similarity	NPC105591
0.7108	Intermediate Similarity	NPC165979
0.7108	Intermediate Similarity	NPC163130
0.7104	Intermediate Similarity	NPC220241
0.7104	Intermediate Similarity	NPC295479
0.7103	Intermediate Similarity	NPC71124
0.7103	Intermediate Similarity	NPC17677
0.7101	Intermediate Similarity	NPC297574
0.71	Intermediate Similarity	NPC84571
0.71	Intermediate Similarity	NPC47623
0.71	Intermediate Similarity	NPC78944
0.7092	Intermediate Similarity	NPC220577
0.7087	Intermediate Similarity	NPC184624
0.7087	Intermediate Similarity	NPC98776
0.7085	Intermediate Similarity	NPC474990
0.7085	Intermediate Similarity	NPC181168
0.7085	Intermediate Similarity	NPC207584
0.7085	Intermediate Similarity	NPC199463
0.7085	Intermediate Similarity	NPC163527
0.7085	Intermediate Similarity	NPC37543
0.7085	Intermediate Similarity	NPC19947
0.7085	Intermediate Similarity	NPC178976
0.7085	Intermediate Similarity	NPC167595
0.7085	Intermediate Similarity	NPC115281
0.7074	Intermediate Similarity	NPC285254
0.7073	Intermediate Similarity	NPC477883
0.7073	Intermediate Similarity	NPC109827
0.7073	Intermediate Similarity	NPC124470
0.7073	Intermediate Similarity	NPC17219
0.7073	Intermediate Similarity	NPC52598
0.7067	Intermediate Similarity	NPC477882
0.7067	Intermediate Similarity	NPC477880
0.7067	Intermediate Similarity	NPC195120
0.7065	Intermediate Similarity	NPC191352
0.7065	Intermediate Similarity	NPC239890
0.7065	Intermediate Similarity	NPC209411
0.7065	Intermediate Similarity	NPC15212
0.7065	Intermediate Similarity	NPC311740
0.7065	Intermediate Similarity	NPC258322
0.7065	Intermediate Similarity	NPC319749
0.7062	Intermediate Similarity	NPC470642
0.7059	Intermediate Similarity	NPC25961
0.7053	Intermediate Similarity	NPC146803
0.7053	Intermediate Similarity	NPC68381
0.705	Intermediate Similarity	NPC215375
0.705	Intermediate Similarity	NPC62518
0.705	Intermediate Similarity	NPC267627
0.705	Intermediate Similarity	NPC37502
0.705	Intermediate Similarity	NPC40702
0.705	Intermediate Similarity	NPC245891
0.705	Intermediate Similarity	NPC104876
0.7046	Intermediate Similarity	NPC84164
0.7046	Intermediate Similarity	NPC207283
0.7041	Intermediate Similarity	NPC119929
0.7039	Intermediate Similarity	NPC38438
0.7035	Intermediate Similarity	NPC146211
0.7035	Intermediate Similarity	NPC32373
0.7035	Intermediate Similarity	NPC237946
0.7035	Intermediate Similarity	NPC301897
0.7033	Intermediate Similarity	NPC80956
0.703	Intermediate Similarity	NPC14030
0.703	Intermediate Similarity	NPC280778
0.703	Intermediate Similarity	NPC291957
0.703	Intermediate Similarity	NPC144843
0.703	Intermediate Similarity	NPC469512
0.7028	Intermediate Similarity	NPC174486
0.7028	Intermediate Similarity	NPC226708
0.7024	Intermediate Similarity	NPC211309
0.7023	Intermediate Similarity	NPC476358
0.702	Intermediate Similarity	NPC273578

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC240684 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	894
0.2-0.3	1098
0.3-0.4	2553
0.4-0.5	2595
0.5-0.6	1372
0.6-0.7	351
0.7-0.8	17
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
0.7803	Intermediate Similarity	NPD6723	Discontinued
0.7478	Intermediate Similarity	NPD8067	Phase 3
0.7462	Intermediate Similarity	NPD6232	Discontinued
0.735	Intermediate Similarity	NPD7473	Discontinued
0.7156	Intermediate Similarity	NPD6296	Discontinued
0.7143	Intermediate Similarity	NPD37	Approved
0.7112	Intermediate Similarity	NPD6625	Approved
0.7108	Intermediate Similarity	NPD5844	Phase 1
0.7062	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD6234	Discontinued
0.705	Intermediate Similarity	NPD3252	Approved
0.7035	Intermediate Similarity	NPD4966	Approved
0.7035	Intermediate Similarity	NPD4965	Approved
0.7035	Intermediate Similarity	NPD4967	Phase 2
0.7024	Intermediate Similarity	NPD1221	Approved
0.7015	Intermediate Similarity	NPD3251	Approved
0.6996	Remote Similarity	NPD7827	Phase 1
0.6931	Remote Similarity	NPD710	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2821	Approved
0.6895	Remote Similarity	NPD5006	Approved
0.6895	Remote Similarity	NPD5005	Approved
0.6887	Remote Similarity	NPD1898	Discontinued
0.6878	Remote Similarity	NPD1220	Phase 1
0.6872	Remote Similarity	NPD8367	Approved
0.6866	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD8151	Discontinued
0.685	Remote Similarity	NPD1465	Phase 2
0.684	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD5242	Approved
0.6825	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD7922	Phase 1
0.6818	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD7199	Phase 2
0.6812	Remote Similarity	NPD7228	Approved
0.6812	Remote Similarity	NPD3818	Discontinued
0.6789	Remote Similarity	NPD4420	Approved
0.6787	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD6559	Discontinued
0.6761	Remote Similarity	NPD8492	Approved
0.6748	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD4859	Phase 1
0.6739	Remote Similarity	NPD2899	Discontinued
0.6736	Remote Similarity	NPD4846	Phase 2
0.6735	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7783	Phase 2
0.6723	Remote Similarity	NPD7654	Discontinued
0.6701	Remote Similarity	NPD2534	Approved
0.6701	Remote Similarity	NPD2532	Approved
0.6701	Remote Similarity	NPD2533	Approved
0.6695	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD6213	Phase 3
0.6682	Remote Similarity	NPD6212	Phase 3
0.6667	Remote Similarity	NPD7585	Approved
0.6636	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD7584	Approved
0.6622	Remote Similarity	NPD7583	Approved
0.662	Remote Similarity	NPD7546	Discontinued
0.6609	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD6777	Approved
0.6577	Remote Similarity	NPD6779	Approved
0.6577	Remote Similarity	NPD6781	Approved
0.6577	Remote Similarity	NPD6780	Approved
0.6577	Remote Similarity	NPD6782	Approved
0.6577	Remote Similarity	NPD6776	Approved
0.6577	Remote Similarity	NPD6778	Approved
0.6574	Remote Similarity	NPD3398	Discontinued
0.657	Remote Similarity	NPD6959	Discontinued
0.656	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD7476	Discontinued
0.6538	Remote Similarity	NPD5711	Approved
0.6538	Remote Similarity	NPD7907	Approved
0.6538	Remote Similarity	NPD5710	Approved
0.6533	Remote Similarity	NPD7870	Phase 2
0.6533	Remote Similarity	NPD7871	Phase 2
0.6526	Remote Similarity	NPD7240	Approved
0.652	Remote Similarity	NPD7819	Suspended
0.6509	Remote Similarity	NPD7074	Phase 3
0.6505	Remote Similarity	NPD3749	Approved
0.6502	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.65	Remote Similarity	NPD9509	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD7177	Discontinued
0.6489	Remote Similarity	NPD7696	Phase 3
0.6489	Remote Similarity	NPD7698	Approved
0.6489	Remote Similarity	NPD7697	Approved
0.6489	Remote Similarity	NPD7435	Discontinued
0.6479	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD2494	Approved
0.6473	Remote Similarity	NPD3452	Approved
0.6473	Remote Similarity	NPD2493	Approved
0.6473	Remote Similarity	NPD3450	Approved
0.6471	Remote Similarity	NPD1934	Approved
0.6463	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7874	Approved
0.6462	Remote Similarity	NPD7054	Approved
0.6457	Remote Similarity	NPD7708	Approved
0.6457	Remote Similarity	NPD6874	Approved
0.6456	Remote Similarity	NPD3882	Suspended
0.6455	Remote Similarity	NPD7125	Discontinued
0.6449	Remote Similarity	NPD7417	Discontinued
0.6447	Remote Similarity	NPD5950	Discontinued
0.6442	Remote Similarity	NPD5494	Approved
0.6441	Remote Similarity	NPD6997	Phase 2
0.6441	Remote Similarity	NPD2975	Approved
0.6441	Remote Similarity	NPD2974	Approved
0.6441	Remote Similarity	NPD2973	Approved
0.6439	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD2801	Approved
0.6435	Remote Similarity	NPD683	Approved
0.6432	Remote Similarity	NPD7472	Approved
0.6429	Remote Similarity	NPD4107	Approved
0.6426	Remote Similarity	NPD3437	Discontinued
0.6425	Remote Similarity	NPD7256	Discontinued
0.6422	Remote Similarity	NPD6386	Approved
0.6422	Remote Similarity	NPD6385	Approved
0.6408	Remote Similarity	NPD3817	Phase 2
0.6404	Remote Similarity	NPD3226	Approved
0.6404	Remote Similarity	NPD7458	Discontinued
0.6402	Remote Similarity	NPD6184	Discontinued
0.64	Remote Similarity	NPD1543	Discontinued
0.64	Remote Similarity	NPD8152	Approved
0.64	Remote Similarity	NPD8153	Approved
0.6398	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6166	Phase 2
0.6396	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD8313	Approved
0.6389	Remote Similarity	NPD8312	Approved
0.6388	Remote Similarity	NPD4583	Approved
0.6388	Remote Similarity	NPD7891	Discontinued
0.6388	Remote Similarity	NPD4582	Approved
0.6383	Remote Similarity	NPD5519	Discontinued
0.6383	Remote Similarity	NPD4665	Approved
0.6383	Remote Similarity	NPD4111	Phase 1
0.6382	Remote Similarity	NPD1852	Discontinued
0.6378	Remote Similarity	NPD8461	Discontinued
0.6376	Remote Similarity	NPD7701	Phase 2
0.6372	Remote Similarity	NPD7039	Approved
0.6372	Remote Similarity	NPD7038	Approved
0.6372	Remote Similarity	NPD6104	Discontinued
0.6372	Remote Similarity	NPD3057	Approved
0.6372	Remote Similarity	NPD6823	Phase 2
0.636	Remote Similarity	NPD7999	Approved
0.6357	Remote Similarity	NPD7803	Approved
0.6356	Remote Similarity	NPD4580	Approved
0.6352	Remote Similarity	NPD7930	Approved
0.6352	Remote Similarity	NPD3752	Phase 2
0.6351	Remote Similarity	NPD6534	Approved
0.6351	Remote Similarity	NPD6535	Approved
0.6346	Remote Similarity	NPD7075	Discontinued
0.6346	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD955	Approved
0.6345	Remote Similarity	NPD3912	Discontinued
0.6344	Remote Similarity	NPD4004	Approved
0.6344	Remote Similarity	NPD4002	Approved
0.6343	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD7808	Phase 3
0.6341	Remote Similarity	NPD7411	Suspended
0.6341	Remote Similarity	NPD2672	Discontinued
0.6333	Remote Similarity	NPD8127	Discontinued
0.6332	Remote Similarity	NPD3750	Approved
0.6332	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD4482	Phase 3
0.6327	Remote Similarity	NPD5805	Approved
0.6326	Remote Similarity	NPD6797	Phase 2
0.6325	Remote Similarity	NPD8149	Discontinued
0.6323	Remote Similarity	NPD4931	Phase 2
0.6323	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.632	Remote Similarity	NPD5914	Approved
0.632	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD7390	Discontinued
0.6316	Remote Similarity	NPD8320	Phase 1
0.6316	Remote Similarity	NPD8319	Approved
0.6316	Remote Similarity	NPD919	Approved
0.6313	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD7229	Phase 3
0.63	Remote Similarity	NPD3533	Approved
0.63	Remote Similarity	NPD2491	Approved
0.63	Remote Similarity	NPD3448	Approved
0.63	Remote Similarity	NPD2972	Approved
0.6298	Remote Similarity	NPD7768	Phase 2
0.6296	Remote Similarity	NPD7251	Discontinued
0.6296	Remote Similarity	NPD7685	Pre-registration
0.6293	Remote Similarity	NPD3684	Discontinued
0.6293	Remote Similarity	NPD7801	Approved
0.6293	Remote Similarity	NPD4380	Phase 2

Structure

CID240684 OpenBabel06191716042D 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 -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 -2.7125 0.5045 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 -1.8753 -0.9455 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 -2.7125 1.4711 0.0000 O 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 0.6362 -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 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 24 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	161218
ChEMBL	CHEMBL604748
ZINC

Physicochemical Properties

Molecular Weight:	357.05
ALogP:	-0.3945
MLogP:	2.34
XLogP:	1.616
# Rotatable Bonds:	7
Polar Surface Area:	128.36
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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