NPASS Natural Product

Natural Product: NPC470786

Natural Product ID:	NPC470786
Common Name:	3-Hydroxyfumiquinazoline A
IUPAC Name:	(1R,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
Synonyms:
Molecular Formula:	C24H23N5O5
Standard InCHIKey:	QGTGJHYSECYMPA-QPPKQEJQSA-N
Standard InCHI:	InChI=1S/C24H23N5O5/c1-12-19(31)28-16-10-6-4-8-14(16)24(34,22(28)25-12)11-17-18(30)27-23(2,33)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25,33-34H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1
Canonical SMILES:	C[C@@H]1N[C@H]2N(C1=O)c1c([C@@]2(O)C[C@@H]2C(=N[C@](c3n2c(=O)c2ccccc2n3)(C)O)O)cccc1
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
NPO10538	Aspergillus fumigatus	Species	Aspergillaceae	Eukaryota	stem bark of Melia azedarach			PMID[22409377]

Biological Activity

Activity Type	# Activity
MIC	8
Others	1

Activity Type	# Activity
Organism	9

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT962	Organism	Alternaria alternata	Alternaria alternata	MIC	=	12.5	ug/ml	25924111
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	MIC	=	12.5	ug/ml	PubChem BioAssay data set
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	MIC	=	12.5	ug/ml	16933872
NPT2705	Organism	Alternaria solani	Alternaria solani	MIC	=	12.5	ug/ml	17618015
NPT1203	Organism	Fusarium graminearum	Fusarium graminearum	MIC	=	12.5	ug/ml	3668556
NPT2600	Organism	Fusarium solani	Fusarium solani	MIC	=	100	ug/ml	4093781
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	80.8	ug/ml	DrugMatrix in vitro pharmacology data
NPT5164	Organism	Fusarium oxysporum f. sp. niveum	Fusarium oxysporum f. sp. niveum	MIC	=	50	ug/ml	26046820
NPT2648	Organism	Fusarium oxysporum f. sp. vasinfectum	Fusarium oxysporum f. sp. vasinfectum	MIC	=	50	ug/ml	18710917

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 NPC470786 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	293
0.1-0.2	1430
0.2-0.3	8333
0.3-0.4	10275
0.4-0.5	7409
0.5-0.6	2379
0.6-0.7	691
0.7-0.8	59
0.8-0.85	5
0.85-0.9	9
0.9-0.95	1
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9945	High Similarity	NPC225400
0.9891	High Similarity	NPC471155
0.9891	High Similarity	NPC472538
0.9838	High Similarity	NPC270241
0.9516	High Similarity	NPC295548
0.9381	High Similarity	NPC248601
0.8895	High Similarity	NPC106118
0.8836	High Similarity	NPC470787
0.8836	High Similarity	NPC472539
0.8836	High Similarity	NPC472540
0.8789	High Similarity	NPC472541
0.8789	High Similarity	NPC472542
0.875	High Similarity	NPC471197
0.8706	High Similarity	NPC471198
0.8629	High Similarity	NPC285192
0.8497	Intermediate Similarity	NPC471199
0.8474	Intermediate Similarity	NPC471196
0.8474	Intermediate Similarity	NPC471195
0.8382	Intermediate Similarity	NPC15384
0.8382	Intermediate Similarity	NPC244425
0.7989	Intermediate Similarity	NPC475607
0.7947	Intermediate Similarity	NPC474081
0.7937	Intermediate Similarity	NPC475594
0.7926	Intermediate Similarity	NPC355
0.7906	Intermediate Similarity	NPC474041
0.7906	Intermediate Similarity	NPC475761
0.7887	Intermediate Similarity	NPC307396
0.7842	Intermediate Similarity	NPC470548
0.7806	Intermediate Similarity	NPC473815
0.7778	Intermediate Similarity	NPC276430
0.7742	Intermediate Similarity	NPC68650
0.7713	Intermediate Similarity	NPC471130
0.7688	Intermediate Similarity	NPC154478
0.766	Intermediate Similarity	NPC189116
0.7606	Intermediate Similarity	NPC88970
0.7583	Intermediate Similarity	NPC471194
0.7583	Intermediate Similarity	NPC471193
0.7583	Intermediate Similarity	NPC153980
0.7583	Intermediate Similarity	NPC6865
0.7548	Intermediate Similarity	NPC471191
0.7536	Intermediate Similarity	NPC72956
0.7487	Intermediate Similarity	NPC84317
0.7477	Intermediate Similarity	NPC471192
0.7465	Intermediate Similarity	NPC471663
0.7411	Intermediate Similarity	NPC475685
0.738	Intermediate Similarity	NPC295021
0.7339	Intermediate Similarity	NPC272174
0.7321	Intermediate Similarity	NPC471436
0.731	Intermediate Similarity	NPC14849
0.7255	Intermediate Similarity	NPC92803
0.7231	Intermediate Similarity	NPC472118
0.7228	Intermediate Similarity	NPC150308
0.7227	Intermediate Similarity	NPC474896
0.7225	Intermediate Similarity	NPC471122
0.7208	Intermediate Similarity	NPC328611
0.7202	Intermediate Similarity	NPC113056
0.7202	Intermediate Similarity	NPC138293
0.7195	Intermediate Similarity	NPC31097
0.7186	Intermediate Similarity	NPC147298
0.7186	Intermediate Similarity	NPC131450
0.7186	Intermediate Similarity	NPC182057
0.7165	Intermediate Similarity	NPC471124
0.7157	Intermediate Similarity	NPC18890
0.7121	Intermediate Similarity	NPC248862
0.7117	Intermediate Similarity	NPC220851
0.7109	Intermediate Similarity	NPC471944
0.71	Intermediate Similarity	NPC475094
0.7074	Intermediate Similarity	NPC300596
0.7074	Intermediate Similarity	NPC237649
0.7071	Intermediate Similarity	NPC177261
0.7067	Intermediate Similarity	NPC198401
0.7059	Intermediate Similarity	NPC324445
0.7053	Intermediate Similarity	NPC117032
0.7011	Intermediate Similarity	NPC207554
0.7009	Intermediate Similarity	NPC477181
0.7009	Intermediate Similarity	NPC254850
0.7009	Intermediate Similarity	NPC477180
0.7009	Intermediate Similarity	NPC477178
0.7	Intermediate Similarity	NPC471743
0.6991	Remote Similarity	NPC71238
0.6977	Remote Similarity	NPC477173
0.6977	Remote Similarity	NPC470490
0.6977	Remote Similarity	NPC477174
0.6974	Remote Similarity	NPC476231
0.6963	Remote Similarity	NPC477179
0.6944	Remote Similarity	NPC470488
0.6927	Remote Similarity	NPC191817
0.6927	Remote Similarity	NPC475359
0.6912	Remote Similarity	NPC471945
0.6912	Remote Similarity	NPC470491
0.6912	Remote Similarity	NPC471950
0.6912	Remote Similarity	NPC475259
0.6897	Remote Similarity	NPC39822
0.6895	Remote Similarity	NPC54981
0.6893	Remote Similarity	NPC473615
0.6886	Remote Similarity	NPC471762
0.6885	Remote Similarity	NPC300299
0.6882	Remote Similarity	NPC43477
0.6881	Remote Similarity	NPC471946
0.6881	Remote Similarity	NPC471951
0.6866	Remote Similarity	NPC243850
0.686	Remote Similarity	NPC229484
0.6845	Remote Similarity	NPC259626
0.6842	Remote Similarity	NPC157931
0.6842	Remote Similarity	NPC254798
0.6837	Remote Similarity	NPC472102
0.6837	Remote Similarity	NPC309531
0.6827	Remote Similarity	NPC292675
0.6816	Remote Similarity	NPC285622
0.6812	Remote Similarity	NPC194740
0.6802	Remote Similarity	NPC472117
0.6796	Remote Similarity	NPC2933
0.6796	Remote Similarity	NPC21429
0.6792	Remote Similarity	NPC14812
0.6791	Remote Similarity	NPC2823
0.6786	Remote Similarity	NPC276085
0.6784	Remote Similarity	NPC214960
0.6784	Remote Similarity	NPC279527
0.6784	Remote Similarity	NPC472114
0.6784	Remote Similarity	NPC472115
0.6774	Remote Similarity	NPC473376
0.6751	Remote Similarity	NPC27904
0.6748	Remote Similarity	NPC256288
0.6739	Remote Similarity	NPC66777
0.6735	Remote Similarity	NPC222029
0.6733	Remote Similarity	NPC475532
0.6732	Remote Similarity	NPC91179
0.6731	Remote Similarity	NPC141612
0.6731	Remote Similarity	NPC17273
0.6731	Remote Similarity	NPC135601
0.6724	Remote Similarity	NPC89987
0.6721	Remote Similarity	NPC207428
0.672	Remote Similarity	NPC122553
0.6711	Remote Similarity	NPC229893
0.671	Remote Similarity	NPC326363
0.67	Remote Similarity	NPC165285
0.6697	Remote Similarity	NPC470489
0.6696	Remote Similarity	NPC257851
0.6696	Remote Similarity	NPC147983
0.6696	Remote Similarity	NPC177996
0.6684	Remote Similarity	NPC136002
0.6684	Remote Similarity	NPC83214
0.6667	Remote Similarity	NPC221873
0.6667	Remote Similarity	NPC314882
0.6667	Remote Similarity	NPC471132
0.6667	Remote Similarity	NPC469903
0.665	Remote Similarity	NPC242269
0.6649	Remote Similarity	NPC311658
0.6637	Remote Similarity	NPC477714
0.6635	Remote Similarity	NPC128582
0.6635	Remote Similarity	NPC97584
0.6626	Remote Similarity	NPC471536
0.6626	Remote Similarity	NPC74619
0.6626	Remote Similarity	NPC478006
0.6622	Remote Similarity	NPC322064
0.6618	Remote Similarity	NPC17698
0.6617	Remote Similarity	NPC182131
0.6616	Remote Similarity	NPC473003
0.6616	Remote Similarity	NPC36495
0.6614	Remote Similarity	NPC471164
0.6609	Remote Similarity	NPC475859
0.6609	Remote Similarity	NPC122886
0.6609	Remote Similarity	NPC475969
0.6607	Remote Similarity	NPC54744
0.6605	Remote Similarity	NPC316282
0.6604	Remote Similarity	NPC203628
0.6602	Remote Similarity	NPC97526
0.6602	Remote Similarity	NPC119652
0.6598	Remote Similarity	NPC144691
0.6596	Remote Similarity	NPC325976
0.6593	Remote Similarity	NPC477715
0.6587	Remote Similarity	NPC470317
0.6585	Remote Similarity	NPC63109
0.6584	Remote Similarity	NPC129486
0.6584	Remote Similarity	NPC280022
0.6574	Remote Similarity	NPC100863
0.6567	Remote Similarity	NPC477175
0.6567	Remote Similarity	NPC470730
0.6566	Remote Similarity	NPC104345
0.6564	Remote Similarity	NPC303658
0.6561	Remote Similarity	NPC478075
0.6561	Remote Similarity	NPC16249
0.6559	Remote Similarity	NPC316104
0.6559	Remote Similarity	NPC162417
0.6559	Remote Similarity	NPC253476
0.6557	Remote Similarity	NPC5630
0.6553	Remote Similarity	NPC473001
0.655	Remote Similarity	NPC293458
0.655	Remote Similarity	NPC191863
0.655	Remote Similarity	NPC133470
0.655	Remote Similarity	NPC289776
0.654	Remote Similarity	NPC17059
0.6538	Remote Similarity	NPC474877
0.6537	Remote Similarity	NPC115588
0.6535	Remote Similarity	NPC219397
0.6533	Remote Similarity	NPC469902
0.6531	Remote Similarity	NPC473002
0.6526	Remote Similarity	NPC471574
0.6526	Remote Similarity	NPC316202
0.6524	Remote Similarity	NPC133003

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470786 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	486
0.2-0.3	770
0.3-0.4	1331
0.4-0.5	2837
0.5-0.6	2802
0.6-0.7	720
0.7-0.8	33
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8073	Intermediate Similarity	NPD6557	Phase 2
0.8051	Intermediate Similarity	NPD5042	Phase 1
0.7778	Intermediate Similarity	NPD8240	Discontinued
0.7635	Intermediate Similarity	NPD5856	Discontinued
0.7475	Intermediate Similarity	NPD5923	Phase 1
0.7462	Intermediate Similarity	NPD3990	Phase 3
0.7436	Intermediate Similarity	NPD8022	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD3989	Phase 3
0.731	Intermediate Similarity	NPD4092	Approved
0.7259	Intermediate Similarity	NPD4091	Approved
0.7208	Intermediate Similarity	NPD3522	Approved
0.7202	Intermediate Similarity	NPD2813	Phase 3
0.7202	Intermediate Similarity	NPD2812	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD3998	Approved
0.7186	Intermediate Similarity	NPD3997	Approved
0.7186	Intermediate Similarity	NPD3999	Approved
0.7157	Intermediate Similarity	NPD7855	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD3993	Approved
0.7136	Intermediate Similarity	NPD3994	Approved
0.7136	Intermediate Similarity	NPD3995	Approved
0.7136	Intermediate Similarity	NPD3991	Approved
0.7136	Intermediate Similarity	NPD3992	Approved
0.7136	Intermediate Similarity	NPD3996	Approved
0.7108	Intermediate Similarity	NPD8103	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1165	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD7232	Discontinued
0.7053	Intermediate Similarity	NPD3248	Phase 1
0.7053	Intermediate Similarity	NPD7570	Approved
0.7053	Intermediate Similarity	NPD7569	Approved
0.7031	Intermediate Similarity	NPD951	Approved
0.7028	Intermediate Similarity	NPD7817	Phase 1
0.7024	Intermediate Similarity	NPD4515	Suspended
0.7009	Intermediate Similarity	NPD6752	Phase 1
0.7009	Intermediate Similarity	NPD6753	Phase 1
0.7005	Intermediate Similarity	NPD6017	Discontinued
0.6984	Remote Similarity	NPD4939	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7617	Discontinued
0.695	Remote Similarity	NPD7662	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD3917	Approved
0.6941	Remote Similarity	NPD3918	Approved
0.6912	Remote Similarity	NPD6486	Approved
0.6912	Remote Similarity	NPD6487	Approved
0.6909	Remote Similarity	NPD3780	Phase 2
0.6895	Remote Similarity	NPD3915	Approved
0.6895	Remote Similarity	NPD979	Approved
0.6888	Remote Similarity	NPD4564	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD4565	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD4412	Phase 2
0.6866	Remote Similarity	NPD6613	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD6855	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4882	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6724	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD7014	Clinical (unspecified phase)
0.681	Remote Similarity	NPD5937	Approved
0.6809	Remote Similarity	NPD6301	Phase 2
0.6806	Remote Similarity	NPD6480	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD4942	Approved
0.6804	Remote Similarity	NPD7072	Phase 2
0.6802	Remote Similarity	NPD5551	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD33	Approved
0.6786	Remote Similarity	NPD4393	Approved
0.6783	Remote Similarity	NPD6199	Discontinued
0.6774	Remote Similarity	NPD8114	Approved
0.6774	Remote Similarity	NPD8115	Approved
0.6762	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD7552	Discontinued
0.6743	Remote Similarity	NPD6260	Discontinued
0.674	Remote Similarity	NPD8311	Discontinued
0.6733	Remote Similarity	NPD7443	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD5445	Approved
0.6729	Remote Similarity	NPD2947	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD3802	Phase 3
0.6721	Remote Similarity	NPD1920	Approved
0.6721	Remote Similarity	NPD1919	Approved
0.672	Remote Similarity	NPD4430	Phase 2
0.672	Remote Similarity	NPD5024	Approved
0.6712	Remote Similarity	NPD7225	Discontinued
0.6712	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD2791	Discontinued
0.6696	Remote Similarity	NPD3353	Approved
0.6696	Remote Similarity	NPD7439	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD6165	Phase 2
0.6696	Remote Similarity	NPD6164	Phase 2
0.6684	Remote Similarity	NPD5748	Phase 2
0.6682	Remote Similarity	NPD3773	Approved
0.6682	Remote Similarity	NPD3775	Approved
0.6682	Remote Similarity	NPD5515	Phase 2
0.6682	Remote Similarity	NPD3774	Approved
0.6682	Remote Similarity	NPD5077	Approved
0.6682	Remote Similarity	NPD5076	Approved
0.6667	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6142	Phase 3
0.665	Remote Similarity	NPD6878	Phase 2
0.665	Remote Similarity	NPD4330	Approved
0.665	Remote Similarity	NPD7011	Discontinued
0.665	Remote Similarity	NPD6879	Phase 2
0.665	Remote Similarity	NPD4329	Approved
0.6636	Remote Similarity	NPD7727	Phase 2
0.6636	Remote Similarity	NPD6837	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD5552	Discontinued
0.6634	Remote Similarity	NPD7587	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD2369	Discontinued
0.6632	Remote Similarity	NPD4888	Discontinued
0.662	Remote Similarity	NPD1059	Phase 2
0.6619	Remote Similarity	NPD4948	Discontinued
0.6619	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD6670	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD1524	Phase 1
0.6611	Remote Similarity	NPD4946	Phase 2
0.6603	Remote Similarity	NPD6163	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD2814	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD7551	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD7550	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD7568	Phase 1
0.6582	Remote Similarity	NPD7677	Discontinued
0.658	Remote Similarity	NPD5887	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD5997	Discontinued
0.6566	Remote Similarity	NPD4517	Clinical (unspecified phase)
0.6565	Remote Similarity	NPD6829	Phase 2
0.6564	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD3792	Approved
0.6552	Remote Similarity	NPD7694	Discontinued
0.6549	Remote Similarity	NPD8149	Discontinued
0.6547	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD4982	Discontinued
0.6546	Remote Similarity	NPD5942	Approved
0.6546	Remote Similarity	NPD5941	Approved
0.6546	Remote Similarity	NPD5423	Phase 2
0.6545	Remote Similarity	NPD1625	Approved
0.6543	Remote Similarity	NPD4077	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7599	Phase 2
0.6528	Remote Similarity	NPD4423	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD7572	Phase 2
0.6524	Remote Similarity	NPD1571	Phase 2
0.6522	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3782	Discontinued
0.652	Remote Similarity	NPD6218	Discontinued
0.6518	Remote Similarity	NPD7470	Discontinued
0.6515	Remote Similarity	NPD7091	Discontinued
0.6515	Remote Similarity	NPD7105	Phase 1
0.6509	Remote Similarity	NPD8289	Discontinued
0.6504	Remote Similarity	NPD7970	Approved
0.6504	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.65	Remote Similarity	NPD5989	Phase 1
0.6498	Remote Similarity	NPD5196	Approved
0.6498	Remote Similarity	NPD5194	Approved
0.6498	Remote Similarity	NPD5197	Approved
0.6497	Remote Similarity	NPD2603	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD2790	Discontinued
0.6495	Remote Similarity	NPD7786	Discontinued
0.6494	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD6173	Approved
0.6488	Remote Similarity	NPD5807	Phase 2
0.6485	Remote Similarity	NPD7591	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD212	Discontinued
0.6482	Remote Similarity	NPD3589	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD7161	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD6596	Phase 2
0.6473	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD5840	Discontinued
0.6471	Remote Similarity	NPD5901	Discontinued
0.6471	Remote Similarity	NPD3376	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD6248	Phase 2
0.6468	Remote Similarity	NPD5882	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD6249	Phase 2
0.6468	Remote Similarity	NPD7308	Discontinued
0.6465	Remote Similarity	NPD2004	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD4432	Discontinued
0.646	Remote Similarity	NPD8094	Discontinued
0.646	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.646	Remote Similarity	NPD3243	Approved
0.6458	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD2820	Phase 3
0.6457	Remote Similarity	NPD2442	Approved
0.6457	Remote Similarity	NPD2443	Approved
0.6456	Remote Similarity	NPD5466	Approved
0.6456	Remote Similarity	NPD6316	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD6532	Discontinued
0.6455	Remote Similarity	NPD7071	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD7767	Approved
0.6453	Remote Similarity	NPD6767	Clinical (unspecified phase)
0.645	Remote Similarity	NPD5907	Phase 3
0.645	Remote Similarity	NPD4514	Approved
0.6447	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD7921	Approved
0.6446	Remote Similarity	NPD3962	Phase 2
0.6446	Remote Similarity	NPD3959	Phase 2
0.6443	Remote Similarity	NPD8290	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD5839	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD7771	Discontinued
0.6441	Remote Similarity	NPD1572	Phase 2
0.644	Remote Similarity	NPD3625	Discontinued

Structure

NPC470786 OpenBabel07101719512D 34 39 0 0 1 0 0 0 0 0999 V2000 4.4459 -4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -3.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 4.7247 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 3.1859 -2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1859 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 4.1369 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 24 1 0 0 0 0 12 1 1 6 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 11 1 1 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 27 2 0 0 0 0 18 30 1 0 0 0 0 19 28 1 0 0 0 0 19 31 2 0 0 0 0 20 29 1 0 0 0 0 20 32 2 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 6 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 2 1 6 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21593916
ChEMBL	CHEMBL2229121
ZINC

Physicochemical Properties

Molecular Weight:	461.17
ALogP:	-2.7462
MLogP:	3
XLogP:	2.899
# Rotatable Bonds:	7
Polar Surface Area:	138.06
# H-Bond Aceptor:	10
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	34

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