NPASS Natural Product

Natural Product: NPC473177

Natural Product ID:	NPC473177
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C42H35N3O4
Standard InCHIKey:	WMSZEDYUZLSNEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C42H35N3O4/c1-46-43-37-10-6-4-8-31(37)33-21-27(12-16-39(33)43)20-28-13-17-41-35(22-28)36-24-30(15-19-42(36)45(41)48-3)26-49-25-29-14-18-40-34(23-29)32-9-5-7-11-38(32)44(40)47-2/h4-19,21-24H,20,25-26H2,1-3H3
Canonical SMILES:	COn1c2ccc(cc2c2c1ccc(c2)Cc1ccc2c(c1)c1ccccc1n2OC)COCc1ccc2c(c1)c1ccccc1n2OC
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
NPO33199	murraya tetramera	Species	Rutaceae	Eukaryota				PMID[26327273]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	27200	nM	22998443

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 NPC473177 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	434
0.1-0.2	1690
0.2-0.3	9424
0.3-0.4	11016
0.4-0.5	5401
0.5-0.6	1785
0.6-0.7	1070
0.7-0.8	66
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9593	High Similarity	NPC473178
0.9458	High Similarity	NPC56618
0.9075	High Similarity	NPC473189
0.7696	Intermediate Similarity	NPC477533
0.7659	Intermediate Similarity	NPC477532
0.7525	Intermediate Similarity	NPC94157
0.7512	Intermediate Similarity	NPC199667
0.7463	Intermediate Similarity	NPC473181
0.7438	Intermediate Similarity	NPC473180
0.7419	Intermediate Similarity	NPC211997
0.7371	Intermediate Similarity	NPC477531
0.7366	Intermediate Similarity	NPC134586
0.7358	Intermediate Similarity	NPC252251
0.7356	Intermediate Similarity	NPC132642
0.734	Intermediate Similarity	NPC126066
0.7333	Intermediate Similarity	NPC195314
0.733	Intermediate Similarity	NPC160381
0.7324	Intermediate Similarity	NPC209174
0.7323	Intermediate Similarity	NPC11017
0.731	Intermediate Similarity	NPC72211
0.7308	Intermediate Similarity	NPC473179
0.7297	Intermediate Similarity	NPC126492
0.729	Intermediate Similarity	NPC475253
0.7287	Intermediate Similarity	NPC6093
0.7245	Intermediate Similarity	NPC205934
0.7245	Intermediate Similarity	NPC43787
0.7208	Intermediate Similarity	NPC70259
0.72	Intermediate Similarity	NPC267423
0.7186	Intermediate Similarity	NPC32200
0.7181	Intermediate Similarity	NPC84347
0.7172	Intermediate Similarity	NPC243834
0.7172	Intermediate Similarity	NPC70956
0.7165	Intermediate Similarity	NPC46413
0.7163	Intermediate Similarity	NPC36405
0.7157	Intermediate Similarity	NPC470931
0.7143	Intermediate Similarity	NPC476106
0.7129	Intermediate Similarity	NPC162484
0.712	Intermediate Similarity	NPC8104
0.7114	Intermediate Similarity	NPC476044
0.7112	Intermediate Similarity	NPC158129
0.7103	Intermediate Similarity	NPC202503
0.7088	Intermediate Similarity	NPC26850
0.7087	Intermediate Similarity	NPC475422
0.7083	Intermediate Similarity	NPC472444
0.7081	Intermediate Similarity	NPC470508
0.7079	Intermediate Similarity	NPC291535
0.7079	Intermediate Similarity	NPC475085
0.7079	Intermediate Similarity	NPC193761
0.7079	Intermediate Similarity	NPC475112
0.7077	Intermediate Similarity	NPC242928
0.7077	Intermediate Similarity	NPC34271
0.7074	Intermediate Similarity	NPC34508
0.7071	Intermediate Similarity	NPC131017
0.707	Intermediate Similarity	NPC473185
0.7065	Intermediate Similarity	NPC16667
0.7056	Intermediate Similarity	NPC98371
0.7056	Intermediate Similarity	NPC313884
0.7049	Intermediate Similarity	NPC67056
0.7047	Intermediate Similarity	NPC190007
0.7044	Intermediate Similarity	NPC475774
0.7032	Intermediate Similarity	NPC277351
0.7016	Intermediate Similarity	NPC270009
0.7016	Intermediate Similarity	NPC88363
0.7016	Intermediate Similarity	NPC472443
0.7015	Intermediate Similarity	NPC128823
0.7011	Intermediate Similarity	NPC255229
0.7011	Intermediate Similarity	NPC81229
0.701	Intermediate Similarity	NPC94943
0.7	Intermediate Similarity	NPC473187
0.699	Remote Similarity	NPC87755
0.6971	Remote Similarity	NPC208284
0.6968	Remote Similarity	NPC280548
0.6963	Remote Similarity	NPC41318
0.6963	Remote Similarity	NPC469312
0.6961	Remote Similarity	NPC223427
0.6957	Remote Similarity	NPC201697
0.6955	Remote Similarity	NPC39370
0.6948	Remote Similarity	NPC86078
0.6947	Remote Similarity	NPC472586
0.6947	Remote Similarity	NPC312872
0.6941	Remote Similarity	NPC473186
0.6927	Remote Similarity	NPC285558
0.6923	Remote Similarity	NPC26872
0.6923	Remote Similarity	NPC475165
0.6919	Remote Similarity	NPC183407
0.6919	Remote Similarity	NPC170114
0.6911	Remote Similarity	NPC24594
0.6911	Remote Similarity	NPC472122
0.6909	Remote Similarity	NPC473182
0.6908	Remote Similarity	NPC470280
0.6908	Remote Similarity	NPC314957
0.6907	Remote Similarity	NPC212535
0.6907	Remote Similarity	NPC176127
0.6904	Remote Similarity	NPC246700
0.6897	Remote Similarity	NPC329747
0.6891	Remote Similarity	NPC472105
0.6891	Remote Similarity	NPC187827
0.6891	Remote Similarity	NPC478032
0.689	Remote Similarity	NPC250129
0.6885	Remote Similarity	NPC207726
0.6884	Remote Similarity	NPC162748
0.6881	Remote Similarity	NPC102008
0.6881	Remote Similarity	NPC67288
0.6878	Remote Similarity	NPC473184
0.6878	Remote Similarity	NPC263937
0.6878	Remote Similarity	NPC94428
0.6875	Remote Similarity	NPC59269
0.6875	Remote Similarity	NPC283152
0.6875	Remote Similarity	NPC469589
0.6872	Remote Similarity	NPC470549
0.6872	Remote Similarity	NPC284678
0.6872	Remote Similarity	NPC84478
0.686	Remote Similarity	NPC477065
0.686	Remote Similarity	NPC193777
0.6857	Remote Similarity	NPC294620
0.6856	Remote Similarity	NPC314394
0.6856	Remote Similarity	NPC474798
0.6856	Remote Similarity	NPC192270
0.6851	Remote Similarity	NPC124005
0.6848	Remote Similarity	NPC141353
0.6848	Remote Similarity	NPC285469
0.6845	Remote Similarity	NPC470930
0.6845	Remote Similarity	NPC122718
0.6842	Remote Similarity	NPC290689
0.684	Remote Similarity	NPC472027
0.6835	Remote Similarity	NPC183426
0.6833	Remote Similarity	NPC129042
0.6825	Remote Similarity	NPC473757
0.6825	Remote Similarity	NPC31700
0.6825	Remote Similarity	NPC473547
0.6825	Remote Similarity	NPC154293
0.6821	Remote Similarity	NPC472104
0.6821	Remote Similarity	NPC473930
0.6821	Remote Similarity	NPC19679
0.6816	Remote Similarity	NPC473183
0.6814	Remote Similarity	NPC329793
0.6812	Remote Similarity	NPC472111
0.6812	Remote Similarity	NPC45190
0.6811	Remote Similarity	NPC216643
0.6804	Remote Similarity	NPC198339
0.6802	Remote Similarity	NPC204385
0.68	Remote Similarity	NPC280964
0.68	Remote Similarity	NPC141915
0.68	Remote Similarity	NPC114335
0.6796	Remote Similarity	NPC477135
0.6794	Remote Similarity	NPC284102
0.6792	Remote Similarity	NPC97388
0.6792	Remote Similarity	NPC473650
0.6792	Remote Similarity	NPC160527
0.6791	Remote Similarity	NPC177404
0.6789	Remote Similarity	NPC227908
0.6788	Remote Similarity	NPC326575
0.6786	Remote Similarity	NPC472294
0.6786	Remote Similarity	NPC472119
0.6786	Remote Similarity	NPC165201
0.6784	Remote Similarity	NPC106833
0.6784	Remote Similarity	NPC469497
0.6782	Remote Similarity	NPC231342
0.6779	Remote Similarity	NPC249583
0.6777	Remote Similarity	NPC48353
0.6771	Remote Similarity	NPC329688
0.6771	Remote Similarity	NPC189812
0.6769	Remote Similarity	NPC206201
0.6766	Remote Similarity	NPC279401
0.6766	Remote Similarity	NPC79293
0.6763	Remote Similarity	NPC179365
0.6763	Remote Similarity	NPC475450
0.6762	Remote Similarity	NPC167860
0.6762	Remote Similarity	NPC123976
0.6757	Remote Similarity	NPC184476
0.6757	Remote Similarity	NPC180504
0.6754	Remote Similarity	NPC475666
0.6751	Remote Similarity	NPC15102
0.6749	Remote Similarity	NPC232130
0.6749	Remote Similarity	NPC153042
0.6746	Remote Similarity	NPC475910
0.6745	Remote Similarity	NPC475602
0.6742	Remote Similarity	NPC267853
0.6739	Remote Similarity	NPC200743
0.6738	Remote Similarity	NPC473320
0.6737	Remote Similarity	NPC317430
0.6735	Remote Similarity	NPC472108
0.6735	Remote Similarity	NPC139291
0.6735	Remote Similarity	NPC472109
0.6735	Remote Similarity	NPC472110
0.6734	Remote Similarity	NPC128751
0.6732	Remote Similarity	NPC475151
0.6731	Remote Similarity	NPC187456
0.6731	Remote Similarity	NPC300156
0.673	Remote Similarity	NPC82370
0.6729	Remote Similarity	NPC477715
0.6726	Remote Similarity	NPC477066
0.6719	Remote Similarity	NPC472123
0.6719	Remote Similarity	NPC97525
0.6719	Remote Similarity	NPC471294
0.6716	Remote Similarity	NPC55493
0.6712	Remote Similarity	NPC244897
0.6711	Remote Similarity	NPC81939
0.6703	Remote Similarity	NPC38736
0.6701	Remote Similarity	NPC293472

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473177 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	679
0.2-0.3	1005
0.3-0.4	1323
0.4-0.5	3156
0.5-0.6	2053
0.6-0.7	631
0.7-0.8	37
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
0.7717	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD5913	Phase 3
0.7538	Intermediate Similarity	NPD8396	Approved
0.7538	Intermediate Similarity	NPD8395	Approved
0.746	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD6158	Phase 2
0.7443	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1325	Approved
0.7337	Intermediate Similarity	NPD1326	Approved
0.7308	Intermediate Similarity	NPD6455	Phase 3
0.7306	Intermediate Similarity	NPD6281	Approved
0.7273	Intermediate Similarity	NPD6717	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD7688	Phase 1
0.7204	Intermediate Similarity	NPD6995	Phase 1
0.7192	Intermediate Similarity	NPD7222	Phase 2
0.7188	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6227	Discontinued
0.7151	Intermediate Similarity	NPD2882	Phase 1
0.7143	Intermediate Similarity	NPD8403	Phase 1
0.7108	Intermediate Similarity	NPD7452	Approved
0.7108	Intermediate Similarity	NPD7453	Approved
0.7085	Intermediate Similarity	NPD5003	Discontinued
0.7077	Intermediate Similarity	NPD6965	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6251	Discontinued
0.707	Intermediate Similarity	NPD6977	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6978	Phase 2
0.7068	Intermediate Similarity	NPD6452	Discontinued
0.7056	Intermediate Similarity	NPD6976	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7889	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4886	Phase 2
0.7035	Intermediate Similarity	NPD6550	Discontinued
0.7028	Intermediate Similarity	NPD7678	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD8431	Approved
0.701	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3835	Phase 3
0.7	Intermediate Similarity	NPD3833	Phase 3
0.6995	Remote Similarity	NPD5023	Discontinued
0.699	Remote Similarity	NPD7672	Approved
0.699	Remote Similarity	NPD7671	Approved
0.6985	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD4418	Discontinued
0.6954	Remote Similarity	NPD8063	Discontinued
0.6954	Remote Similarity	NPD2564	Approved
0.6954	Remote Similarity	NPD2565	Phase 2
0.695	Remote Similarity	NPD7935	Phase 2
0.6947	Remote Similarity	NPD6492	Phase 2
0.6943	Remote Similarity	NPD4204	Approved
0.6943	Remote Similarity	NPD4203	Approved
0.6931	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6150	Discontinued
0.6893	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD6595	Phase 3
0.689	Remote Similarity	NPD7470	Discontinued
0.6884	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD7778	Approved
0.6881	Remote Similarity	NPD7777	Approved
0.6881	Remote Similarity	NPD53	Approved
0.6875	Remote Similarity	NPD6159	Phase 2
0.6872	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6858	Remote Similarity	NPD7921	Approved
0.6844	Remote Similarity	NPD7770	Phase 3
0.6839	Remote Similarity	NPD3920	Phase 2
0.6839	Remote Similarity	NPD8386	Phase 2
0.6832	Remote Similarity	NPD7948	Phase 1
0.6827	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD5021	Discontinued
0.6821	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD6590	Discontinued
0.6816	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4462	Approved
0.6813	Remote Similarity	NPD4463	Approved
0.6812	Remote Similarity	NPD7001	Phase 3
0.6812	Remote Similarity	NPD5530	Phase 1
0.6812	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD2581	Approved
0.6811	Remote Similarity	NPD2582	Approved
0.6798	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD7946	Pre-registration
0.6792	Remote Similarity	NPD5902	Approved
0.6792	Remote Similarity	NPD5903	Approved
0.6792	Remote Similarity	NPD6140	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD4852	Phase 2
0.6769	Remote Similarity	NPD7867	Phase 1
0.6768	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6999	Discontinued
0.6748	Remote Similarity	NPD6208	Discontinued
0.6746	Remote Similarity	NPD7666	Phase 3
0.6746	Remote Similarity	NPD7665	Phase 2
0.6731	Remote Similarity	NPD7957	Phase 1
0.6731	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD3003	Approved
0.6727	Remote Similarity	NPD7555	Discontinued
0.672	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.672	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.672	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7418	Discontinued
0.6716	Remote Similarity	NPD3404	Approved
0.6715	Remote Similarity	NPD6991	Approved
0.6714	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD7474	Suspended
0.6701	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5429	Discontinued
0.6686	Remote Similarity	NPD3385	Approved
0.6684	Remote Similarity	NPD5065	Approved
0.6683	Remote Similarity	NPD8283	Approved
0.6683	Remote Similarity	NPD2383	Phase 1
0.6683	Remote Similarity	NPD56	Approved
0.6683	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8282	Approved
0.6682	Remote Similarity	NPD8160	Phase 2
0.6667	Remote Similarity	NPD7769	Phase 3
0.6667	Remote Similarity	NPD7719	Discontinued
0.6667	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6769	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6988	Phase 1
0.6667	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5658	Approved
0.6667	Remote Similarity	NPD3875	Discontinued
0.6651	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7944	Discontinued
0.6649	Remote Similarity	NPD5862	Discovery
0.6649	Remote Similarity	NPD2380	Approved
0.6649	Remote Similarity	NPD2381	Approved
0.6649	Remote Similarity	NPD5100	Phase 3
0.6649	Remote Similarity	NPD2382	Approved
0.6636	Remote Similarity	NPD7073	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD4506	Discontinued
0.6635	Remote Similarity	NPD2920	Discontinued
0.662	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.662	Remote Similarity	NPD7395	Discontinued
0.662	Remote Similarity	NPD8093	Discontinued
0.6618	Remote Similarity	NPD5512	Phase 3
0.6615	Remote Similarity	NPD2144	Approved
0.6615	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD4547	Phase 3
0.6611	Remote Similarity	NPD1592	Phase 3
0.6604	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD5901	Discontinued
0.6603	Remote Similarity	NPD5426	Phase 3
0.6601	Remote Similarity	NPD1038	Approved
0.6601	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4948	Discontinued
0.6589	Remote Similarity	NPD8094	Discontinued
0.658	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.658	Remote Similarity	NPD8358	Approved
0.6577	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD45	Approved
0.6573	Remote Similarity	NPD6554	Approved
0.6573	Remote Similarity	NPD6220	Phase 3
0.6571	Remote Similarity	NPD3842	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD3791	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD5596	Phase 2
0.6564	Remote Similarity	NPD5104	Approved
0.6562	Remote Similarity	NPD4640	Approved
0.6562	Remote Similarity	NPD4638	Approved
0.6562	Remote Similarity	NPD2844	Phase 3
0.6562	Remote Similarity	NPD4639	Approved
0.6553	Remote Similarity	NPD2727	Phase 2
0.6552	Remote Similarity	NPD3924	Approved
0.6552	Remote Similarity	NPD3922	Approved
0.6552	Remote Similarity	NPD3921	Approved
0.6552	Remote Similarity	NPD3923	Approved
0.6547	Remote Similarity	NPD6968	Phase 2
0.6547	Remote Similarity	NPD6969	Phase 2
0.6545	Remote Similarity	NPD2915	Discontinued
0.6545	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4326	Phase 2
0.654	Remote Similarity	NPD8322	Phase 2
0.6538	Remote Similarity	NPD6307	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7558	Phase 2
0.6532	Remote Similarity	NPD7994	Phase 2
0.6531	Remote Similarity	NPD6642	Approved
0.6531	Remote Similarity	NPD3503	Approved
0.6531	Remote Similarity	NPD6641	Approved
0.6531	Remote Similarity	NPD3504	Approved
0.6528	Remote Similarity	NPD6147	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD4724	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD3397	Phase 2
0.6524	Remote Similarity	NPD3947	Discontinued
0.6522	Remote Similarity	NPD3825	Phase 3
0.6515	Remote Similarity	NPD3038	Discontinued
0.6515	Remote Similarity	NPD7414	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD3763	Approved
0.6514	Remote Similarity	NPD6770	Approved
0.6514	Remote Similarity	NPD7194	Discontinued
0.6509	Remote Similarity	NPD2509	Approved
0.6509	Remote Similarity	NPD2510	Approved
0.65	Remote Similarity	NPD5075	Discontinued
0.6497	Remote Similarity	NPD3417	Phase 1
0.6493	Remote Similarity	NPD4305	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD5138	Approved
0.6492	Remote Similarity	NPD5140	Approved
0.6484	Remote Similarity	NPD3525	Discontinued

Structure

NPC473177 OpenBabel07101718202D 49 57 0 0 0 0 0 0 0 0999 V2000 -6.1462 -5.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -8.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4692 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4692 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -5.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6032 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -4.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6032 -3.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 -6.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -6.9781 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 -4.2038 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -5.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7861 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -6.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7861 -3.7587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -7.2872 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 -5.4771 -4.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -8.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 37 2 0 0 0 0 11 38 2 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 39 1 0 0 0 0 17 41 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 21 33 1 0 0 0 0 22 28 2 0 0 0 0 22 35 1 0 0 0 0 23 29 2 0 0 0 0 23 34 1 0 0 0 0 24 30 2 0 0 0 0 24 36 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 2 0 0 0 0 35 36 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3633073
ZINC

Physicochemical Properties

Molecular Weight:	645.26
ALogP:	0.2095
MLogP:	5.31
XLogP:	10.365
# Rotatable Bonds:	12
Polar Surface Area:	51.71
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	9
# Heavy Atoms:	49

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