NPASS Natural Product

Natural Product: NPC48317

Natural Product ID:	NPC48317
Common Name:	6-(4-Hydroxybenzoyl)-5-(4-Hydroxyphenyl)-1,7-Dihydropyrrolo[2,3-D]Pyrimidine-2,4-Dione
IUPAC Name:	6-(4-hydroxybenzoyl)-5-(4-hydroxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
Synonyms:
Molecular Formula:	C19H13N3O5
Standard InCHIKey:	JWQMZWXKTSPONK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H13N3O5/c23-11-5-1-9(2-6-11)13-14-17(21-19(27)22-18(14)26)20-15(13)16(25)10-3-7-12(24)8-4-10/h1-8,23-24H,(H3,20,21,22,26,27)
Canonical SMILES:	Oc1ccc(cc1)C(=O)c1[nH]c2c(c1c1ccc(cc1)O)c(O)nc(n2)O
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
NPO32849	eudistoma cf. rigida	Species	Polycitoridae	Eukaryota		Okinawa; New Guinea		PMID[23927793]

Biological Activity

Activity Type	# Activity
GI50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	GI50	>	100000	nM	24601675
NPT165	Cell Line	HeLa	Homo sapiens	GI50	>	100000	nM	11000036

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 NPC48317 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	400
0.1-0.2	2453
0.2-0.3	9718
0.3-0.4	4681
0.4-0.5	10977
0.5-0.6	2067
0.6-0.7	554
0.7-0.8	36
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8899	High Similarity	NPC9729
0.8858	High Similarity	NPC51854
0.8063	Intermediate Similarity	NPC208898
0.7754	Intermediate Similarity	NPC63109
0.7574	Intermediate Similarity	NPC144114
0.757	Intermediate Similarity	NPC175602
0.7466	Intermediate Similarity	NPC27041
0.7465	Intermediate Similarity	NPC61038
0.7455	Intermediate Similarity	NPC220851
0.7427	Intermediate Similarity	NPC74619
0.7422	Intermediate Similarity	NPC130570
0.7402	Intermediate Similarity	NPC477891
0.7364	Intermediate Similarity	NPC471603
0.7349	Intermediate Similarity	NPC77101
0.7342	Intermediate Similarity	NPC322064
0.733	Intermediate Similarity	NPC207866
0.7299	Intermediate Similarity	NPC473821
0.7285	Intermediate Similarity	NPC110182
0.7277	Intermediate Similarity	NPC208060
0.7277	Intermediate Similarity	NPC74153
0.7188	Intermediate Similarity	NPC62995
0.7168	Intermediate Similarity	NPC269270
0.7137	Intermediate Similarity	NPC14686
0.7101	Intermediate Similarity	NPC171393
0.7101	Intermediate Similarity	NPC295452
0.7061	Intermediate Similarity	NPC276657
0.7059	Intermediate Similarity	NPC270918
0.7051	Intermediate Similarity	NPC207686
0.7051	Intermediate Similarity	NPC200553
0.7051	Intermediate Similarity	NPC279189
0.7044	Intermediate Similarity	NPC278874
0.7037	Intermediate Similarity	NPC473814
0.7037	Intermediate Similarity	NPC78767
0.7028	Intermediate Similarity	NPC230805
0.7027	Intermediate Similarity	NPC210828
0.7027	Intermediate Similarity	NPC39679
0.7027	Intermediate Similarity	NPC86834
0.7023	Intermediate Similarity	NPC93390
0.7009	Intermediate Similarity	NPC23294
0.6982	Remote Similarity	NPC243850
0.6981	Remote Similarity	NPC206186
0.6976	Remote Similarity	NPC476686
0.6976	Remote Similarity	NPC105758
0.6976	Remote Similarity	NPC476688
0.6964	Remote Similarity	NPC303951
0.6962	Remote Similarity	NPC162002
0.6942	Remote Similarity	NPC178858
0.6931	Remote Similarity	NPC224632
0.6923	Remote Similarity	NPC471762
0.6923	Remote Similarity	NPC134848
0.6923	Remote Similarity	NPC66777
0.692	Remote Similarity	NPC174489
0.6916	Remote Similarity	NPC237740
0.6901	Remote Similarity	NPC254762
0.69	Remote Similarity	NPC264285
0.689	Remote Similarity	NPC67659
0.6864	Remote Similarity	NPC119006
0.6862	Remote Similarity	NPC26641
0.6858	Remote Similarity	NPC87413
0.6849	Remote Similarity	NPC306376
0.6844	Remote Similarity	NPC325297
0.684	Remote Similarity	NPC323969
0.6835	Remote Similarity	NPC132329
0.683	Remote Similarity	NPC244741
0.6816	Remote Similarity	NPC63971
0.6816	Remote Similarity	NPC91868
0.6814	Remote Similarity	NPC124086
0.6812	Remote Similarity	NPC3207
0.6812	Remote Similarity	NPC330009
0.6805	Remote Similarity	NPC37152
0.6804	Remote Similarity	NPC141454
0.6784	Remote Similarity	NPC9894
0.6783	Remote Similarity	NPC246658
0.6781	Remote Similarity	NPC16352
0.6774	Remote Similarity	NPC56170
0.6771	Remote Similarity	NPC165599
0.6767	Remote Similarity	NPC150239
0.6756	Remote Similarity	NPC283117
0.6754	Remote Similarity	NPC12344
0.6753	Remote Similarity	NPC247803
0.6751	Remote Similarity	NPC116622
0.675	Remote Similarity	NPC35042
0.6738	Remote Similarity	NPC473317
0.6737	Remote Similarity	NPC157931
0.6724	Remote Similarity	NPC250178
0.6713	Remote Similarity	NPC472289
0.6712	Remote Similarity	NPC276517
0.6711	Remote Similarity	NPC294375
0.671	Remote Similarity	NPC293151
0.671	Remote Similarity	NPC267811
0.6708	Remote Similarity	NPC182222
0.6698	Remote Similarity	NPC271792
0.6697	Remote Similarity	NPC472284
0.6696	Remote Similarity	NPC476098
0.6696	Remote Similarity	NPC239763
0.6696	Remote Similarity	NPC190401
0.6695	Remote Similarity	NPC174760
0.6683	Remote Similarity	NPC164664
0.6682	Remote Similarity	NPC144381
0.6682	Remote Similarity	NPC471944
0.6681	Remote Similarity	NPC249583
0.6681	Remote Similarity	NPC4687
0.668	Remote Similarity	NPC473187
0.668	Remote Similarity	NPC477549
0.6667	Remote Similarity	NPC469928
0.6667	Remote Similarity	NPC303225
0.6667	Remote Similarity	NPC41501
0.6667	Remote Similarity	NPC121069
0.6667	Remote Similarity	NPC257851
0.6653	Remote Similarity	NPC235685
0.6653	Remote Similarity	NPC474701
0.6653	Remote Similarity	NPC125597
0.6652	Remote Similarity	NPC116555
0.6652	Remote Similarity	NPC89508
0.6651	Remote Similarity	NPC295158
0.6639	Remote Similarity	NPC194740
0.6638	Remote Similarity	NPC13599
0.6638	Remote Similarity	NPC191088
0.6638	Remote Similarity	NPC312645
0.6638	Remote Similarity	NPC298840
0.6638	Remote Similarity	NPC303384
0.6638	Remote Similarity	NPC268393
0.6638	Remote Similarity	NPC3214
0.6626	Remote Similarity	NPC101350
0.6621	Remote Similarity	NPC324149
0.6619	Remote Similarity	NPC474409
0.6614	Remote Similarity	NPC303374
0.661	Remote Similarity	NPC122436
0.6609	Remote Similarity	NPC219087
0.6608	Remote Similarity	NPC183777
0.6608	Remote Similarity	NPC321428
0.6592	Remote Similarity	NPC280714
0.6586	Remote Similarity	NPC165964
0.6584	Remote Similarity	NPC15801
0.6582	Remote Similarity	NPC179287
0.6581	Remote Similarity	NPC288987
0.658	Remote Similarity	NPC232225
0.6579	Remote Similarity	NPC171787
0.6574	Remote Similarity	NPC241025
0.6574	Remote Similarity	NPC94943
0.6573	Remote Similarity	NPC72980
0.6571	Remote Similarity	NPC49672
0.6567	Remote Similarity	NPC169402
0.6565	Remote Similarity	NPC220337
0.656	Remote Similarity	NPC221873
0.6559	Remote Similarity	NPC160898
0.6558	Remote Similarity	NPC212535
0.6553	Remote Similarity	NPC272174
0.6552	Remote Similarity	NPC118228
0.6549	Remote Similarity	NPC223427
0.654	Remote Similarity	NPC229893
0.654	Remote Similarity	NPC252572
0.654	Remote Similarity	NPC51388
0.6537	Remote Similarity	NPC308137
0.6537	Remote Similarity	NPC310211
0.6528	Remote Similarity	NPC190007
0.6527	Remote Similarity	NPC323244
0.6527	Remote Similarity	NPC478078
0.6525	Remote Similarity	NPC474896
0.6522	Remote Similarity	NPC309845
0.652	Remote Similarity	NPC470500
0.6516	Remote Similarity	NPC6786
0.6516	Remote Similarity	NPC45850
0.6509	Remote Similarity	NPC236668
0.6504	Remote Similarity	NPC148889
0.6498	Remote Similarity	NPC31097
0.6494	Remote Similarity	NPC82370
0.6494	Remote Similarity	NPC473800
0.6491	Remote Similarity	NPC300156
0.6491	Remote Similarity	NPC45190
0.6491	Remote Similarity	NPC472286
0.6491	Remote Similarity	NPC472287
0.6489	Remote Similarity	NPC315491
0.6489	Remote Similarity	NPC45459
0.6488	Remote Similarity	NPC328924
0.6486	Remote Similarity	NPC146724
0.6485	Remote Similarity	NPC2497
0.6481	Remote Similarity	NPC116238
0.6481	Remote Similarity	NPC146976
0.6471	Remote Similarity	NPC99666
0.6468	Remote Similarity	NPC194040
0.6468	Remote Similarity	NPC150308
0.6468	Remote Similarity	NPC46561
0.6458	Remote Similarity	NPC187145
0.6456	Remote Similarity	NPC198503
0.6453	Remote Similarity	NPC74969
0.6447	Remote Similarity	NPC132539
0.6443	Remote Similarity	NPC314882
0.6441	Remote Similarity	NPC230403
0.6441	Remote Similarity	NPC74360
0.6438	Remote Similarity	NPC46580
0.6438	Remote Similarity	NPC282247
0.6434	Remote Similarity	NPC97902
0.6429	Remote Similarity	NPC216612
0.6429	Remote Similarity	NPC153042
0.6426	Remote Similarity	NPC469727
0.6419	Remote Similarity	NPC88363
0.6416	Remote Similarity	NPC213308
0.6414	Remote Similarity	NPC469439
0.6413	Remote Similarity	NPC280638

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC48317 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	675
0.2-0.3	986
0.3-0.4	1380
0.4-0.5	3176
0.5-0.6	2106
0.6-0.7	563
0.7-0.8	19
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
0.7557	Intermediate Similarity	NPD4312	Approved
0.7511	Intermediate Similarity	NPD6724	Clinical (unspecified phase)
0.7393	Intermediate Similarity	NPD6594	Discontinued
0.7324	Intermediate Similarity	NPD7419	Discontinued
0.7285	Intermediate Similarity	NPD2794	Discontinued
0.7209	Intermediate Similarity	NPD3814	Phase 1
0.7198	Intermediate Similarity	NPD3960	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7568	Phase 1
0.7162	Intermediate Similarity	NPD4401	Phase 2
0.7162	Intermediate Similarity	NPD4403	Phase 3
0.7162	Intermediate Similarity	NPD6282	Discontinued
0.7124	Intermediate Similarity	NPD1572	Phase 2
0.7116	Intermediate Similarity	NPD1842	Approved
0.7113	Intermediate Similarity	NPD3959	Phase 2
0.7113	Intermediate Similarity	NPD3962	Phase 2
0.7104	Intermediate Similarity	NPD6376	Discontinued
0.7069	Intermediate Similarity	NPD1571	Phase 2
0.7051	Intermediate Similarity	NPD1961	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD9714	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD5827	Discontinued
0.6983	Remote Similarity	NPD1273	Discontinued
0.6978	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD3918	Approved
0.6978	Remote Similarity	NPD3917	Approved
0.6967	Remote Similarity	NPD2762	Phase 2
0.6953	Remote Similarity	NPD6164	Phase 2
0.6953	Remote Similarity	NPD6165	Phase 2
0.6934	Remote Similarity	NPD3315	Phase 3
0.6933	Remote Similarity	NPD3915	Approved
0.69	Remote Similarity	NPD1926	Approved
0.6897	Remote Similarity	NPD444	Approved
0.6897	Remote Similarity	NPD983	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD3013	Phase 3
0.6889	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD3392	Approved
0.6888	Remote Similarity	NPD6490	Phase 2
0.6883	Remote Similarity	NPD4438	Approved
0.6857	Remote Similarity	NPD7588	Discontinued
0.6853	Remote Similarity	NPD5399	Discovery
0.6836	Remote Similarity	NPD1224	Phase 2
0.6836	Remote Similarity	NPD1225	Phase 2
0.6828	Remote Similarity	NPD6202	Discontinued
0.6816	Remote Similarity	NPD4558	Phase 2
0.6812	Remote Similarity	NPD2412	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD7694	Discontinued
0.6797	Remote Similarity	NPD7689	Approved
0.6787	Remote Similarity	NPD6458	Discontinued
0.6778	Remote Similarity	NPD2757	Phase 2
0.6774	Remote Similarity	NPD3844	Clinical (unspecified phase)
0.6773	Remote Similarity	NPD1982	Phase 1
0.6773	Remote Similarity	NPD7923	Phase 2
0.6736	Remote Similarity	NPD7415	Suspended
0.6723	Remote Similarity	NPD5139	Phase 1
0.6722	Remote Similarity	NPD5805	Approved
0.6722	Remote Similarity	NPD3488	Phase 1
0.6711	Remote Similarity	NPD2317	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD1954	Phase 1
0.6707	Remote Similarity	NPD7996	Phase 2
0.6707	Remote Similarity	NPD2311	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD3224	Phase 2
0.6697	Remote Similarity	NPD4704	Discontinued
0.6693	Remote Similarity	NPD5459	Phase 2
0.6681	Remote Similarity	NPD3222	Phase 2
0.6681	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.668	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.668	Remote Similarity	NPD5861	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6186	Approved
0.6667	Remote Similarity	NPD460	Discontinued
0.6667	Remote Similarity	NPD5118	Phase 2
0.6667	Remote Similarity	NPD5509	Phase 1
0.6667	Remote Similarity	NPD4923	Phase 1
0.6639	Remote Similarity	NPD7767	Approved
0.6638	Remote Similarity	NPD3233	Phase 2
0.6638	Remote Similarity	NPD3234	Phase 3
0.6637	Remote Similarity	NPD7323	Phase 2
0.6628	Remote Similarity	NPD7198	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD2777	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7206	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD7603	Discontinued
0.6623	Remote Similarity	NPD6528	Phase 1
0.6621	Remote Similarity	NPD1896	Approved
0.6621	Remote Similarity	NPD2127	Suspended
0.661	Remote Similarity	NPD2803	Discontinued
0.6608	Remote Similarity	NPD1506	Discontinued
0.6607	Remote Similarity	NPD6145	Phase 1
0.6607	Remote Similarity	NPD4511	Phase 1
0.6606	Remote Similarity	NPD2410	Phase 2
0.66	Remote Similarity	NPD3811	Discontinued
0.6597	Remote Similarity	NPD4845	Discontinued
0.6595	Remote Similarity	NPD5490	Discontinued
0.6595	Remote Similarity	NPD6772	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD8396	Approved
0.6592	Remote Similarity	NPD8395	Approved
0.6582	Remote Similarity	NPD4132	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.658	Remote Similarity	NPD3243	Approved
0.6576	Remote Similarity	NPD4442	Phase 2
0.6575	Remote Similarity	NPD5116	Phase 1
0.6567	Remote Similarity	NPD2813	Phase 3
0.6567	Remote Similarity	NPD2812	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD3746	Discontinued
0.6555	Remote Similarity	NPD3263	Phase 3
0.6545	Remote Similarity	NPD4950	Approved
0.654	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD5533	Discontinued
0.6537	Remote Similarity	NPD7657	Approved
0.6537	Remote Similarity	NPD7656	Approved
0.6535	Remote Similarity	NPD1197	Approved
0.6532	Remote Similarity	NPD1871	Approved
0.6529	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.652	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.652	Remote Similarity	NPD7270	Phase 2
0.6511	Remote Similarity	NPD2884	Phase 1
0.651	Remote Similarity	NPD6228	Discontinued
0.6507	Remote Similarity	NPD2916	Discontinued
0.6502	Remote Similarity	NPD6760	Discontinued
0.6502	Remote Similarity	NPD7948	Phase 1
0.6502	Remote Similarity	NPD6142	Phase 3
0.65	Remote Similarity	NPD7408	Phase 2
0.6498	Remote Similarity	NPD5907	Phase 3
0.6496	Remote Similarity	NPD7176	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD5416	Discontinued
0.649	Remote Similarity	NPD4938	Phase 2
0.6489	Remote Similarity	NPD484	Approved
0.6484	Remote Similarity	NPD5016	Approved
0.6478	Remote Similarity	NPD2295	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD1600	Suspended
0.6478	Remote Similarity	NPD7860	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD5821	Approved
0.6478	Remote Similarity	NPD3322	Phase 1
0.6473	Remote Similarity	NPD5924	Discontinued
0.6466	Remote Similarity	NPD5807	Phase 2
0.6458	Remote Similarity	NPD6326	Phase 2
0.6458	Remote Similarity	NPD6327	Phase 1
0.6453	Remote Similarity	NPD6733	Discontinued
0.645	Remote Similarity	NPD4982	Discontinued
0.6448	Remote Similarity	NPD6023	Discontinued
0.6447	Remote Similarity	NPD4299	Phase 1
0.6441	Remote Similarity	NPD8105	Discontinued
0.6441	Remote Similarity	NPD537	Phase 2
0.6441	Remote Similarity	NPD534	Phase 2
0.6441	Remote Similarity	NPD6974	Phase 3
0.6439	Remote Similarity	NPD6153	Approved
0.6438	Remote Similarity	NPD4948	Discontinued
0.6434	Remote Similarity	NPD6130	Phase 1
0.6434	Remote Similarity	NPD5812	Discontinued
0.6432	Remote Similarity	NPD3775	Approved
0.6432	Remote Similarity	NPD3773	Approved
0.6432	Remote Similarity	NPD3774	Approved
0.6432	Remote Similarity	NPD5014	Discontinued
0.6429	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD3261	Phase 1
0.6426	Remote Similarity	NPD6709	Phase 3
0.6422	Remote Similarity	NPD6763	Discontinued
0.6422	Remote Similarity	NPD4863	Approved
0.6419	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD2715	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD5887	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD1834	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD8641	Approved
0.6411	Remote Similarity	NPD6473	Phase 1
0.641	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.641	Remote Similarity	NPD429	Approved
0.6408	Remote Similarity	NPD5469	Phase 3
0.6408	Remote Similarity	NPD7052	Phase 1
0.6402	Remote Similarity	NPD5424	Discontinued
0.64	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.64	Remote Similarity	NPD465	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD5866	Approved
0.6393	Remote Similarity	NPD4940	Approved
0.6387	Remote Similarity	NPD1464	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD7935	Phase 2
0.6383	Remote Similarity	NPD7112	Discontinued
0.6382	Remote Similarity	NPD4316	Phase 3
0.6382	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD5000	Phase 2
0.6376	Remote Similarity	NPD5901	Discontinued
0.6376	Remote Similarity	NPD2721	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD721	Approved
0.6375	Remote Similarity	NPD3042	Approved
0.6375	Remote Similarity	NPD3043	Approved
0.6371	Remote Similarity	NPD3872	Phase 3
0.6368	Remote Similarity	NPD5428	Discontinued
0.6367	Remote Similarity	NPD6231	Phase 3
0.6364	Remote Similarity	NPD2761	Approved
0.6364	Remote Similarity	NPD6487	Approved
0.6364	Remote Similarity	NPD6486	Approved
0.6364	Remote Similarity	NPD7232	Discontinued
0.636	Remote Similarity	NPD3765	Approved
0.636	Remote Similarity	NPD2779	Approved
0.636	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.636	Remote Similarity	NPD5486	Discontinued
0.6356	Remote Similarity	NPD6218	Discontinued
0.6356	Remote Similarity	NPD4394	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD8442	Discontinued
0.6348	Remote Similarity	NPD6403	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD7022	Phase 2
0.6345	Remote Similarity	NPD6242	Discontinued

Structure

NPC48317 OpenBabel07101718232D 27 30 0 0 0 0 0 0 0 0999 V2000 0.7138 -4.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -4.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -4.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -3.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -4.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 -3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -4.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -5.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5685 -3.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 25 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	183096
ChEMBL	CHEMBL2417726
ZINC

Physicochemical Properties

Molecular Weight:	363.09
ALogP:	-2.5254
MLogP:	2.67
XLogP:	1.522
# Rotatable Bonds:	7
Polar Surface Area:	139.56
# H-Bond Aceptor:	4
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	27

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