NPASS Natural Product

Natural Product: NPC469915

Natural Product ID:	NPC469915
Common Name:	Asporyzin B
IUPAC Name:
Synonyms:
Molecular Formula:	C27H35NO3
Standard InCHIKey:	QJYILEDZEZVBBD-IPYQKNEASA-N
Standard InCHI:	InChI=1S/C27H35NO3/c1-16(2)13-18-15-26(4)21-10-9-17-14-27(30)19-7-5-6-8-20(19)28(27)24(29)23(17)25(21,3)12-11-22(26)31-18/h5-8,13,17-18,21-23,30H,9-12,14-15H2,1-4H3/t17-,18-,21+,22-,23+,25-,26-,27?/m0/s1
Canonical SMILES:	CC(=C[C@@H]1O[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3[C@@H]([C@]1(CC2)C)C(=O)N1C(C3)(O)c2c1cccc2)C
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
NPO1072	Aspergillus oryzae	Species	Aspergillaceae	Eukaryota				PMID[20797856]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	42.9	%	12880316
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	4	%	DrugMatrix in vitro pharmacology data

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 NPC469915 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	189
0.1-0.2	938
0.2-0.3	1974
0.3-0.4	5260
0.4-0.5	14010
0.5-0.6	7537
0.6-0.7	918
0.7-0.8	63
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7933	Intermediate Similarity	NPC22689
0.7933	Intermediate Similarity	NPC105055
0.7907	Intermediate Similarity	NPC96901
0.7701	Intermediate Similarity	NPC139085
0.7701	Intermediate Similarity	NPC251212
0.7701	Intermediate Similarity	NPC214626
0.76	Intermediate Similarity	NPC307640
0.747	Intermediate Similarity	NPC212799
0.7425	Intermediate Similarity	NPC242000
0.7412	Intermediate Similarity	NPC114808
0.7384	Intermediate Similarity	NPC471122
0.7374	Intermediate Similarity	NPC260075
0.7371	Intermediate Similarity	NPC472115
0.7371	Intermediate Similarity	NPC472114
0.7368	Intermediate Similarity	NPC138830
0.7368	Intermediate Similarity	NPC29285
0.7368	Intermediate Similarity	NPC67904
0.7341	Intermediate Similarity	NPC315368
0.7341	Intermediate Similarity	NPC225319
0.7333	Intermediate Similarity	NPC308197
0.7326	Intermediate Similarity	NPC113946
0.7322	Intermediate Similarity	NPC52262
0.7318	Intermediate Similarity	NPC129624
0.7314	Intermediate Similarity	NPC472106
0.7299	Intermediate Similarity	NPC472117
0.7238	Intermediate Similarity	NPC99043
0.7238	Intermediate Similarity	NPC218594
0.7222	Intermediate Similarity	NPC203202
0.7222	Intermediate Similarity	NPC264482
0.7216	Intermediate Similarity	NPC471124
0.7211	Intermediate Similarity	NPC162440
0.72	Intermediate Similarity	NPC472120
0.72	Intermediate Similarity	NPC472101
0.7188	Intermediate Similarity	NPC475489
0.7128	Intermediate Similarity	NPC329833
0.7111	Intermediate Similarity	NPC21752
0.7111	Intermediate Similarity	NPC276993
0.7111	Intermediate Similarity	NPC298851
0.7111	Intermediate Similarity	NPC293255
0.7111	Intermediate Similarity	NPC181138
0.7111	Intermediate Similarity	NPC210415
0.7105	Intermediate Similarity	NPC221687
0.7102	Intermediate Similarity	NPC99632
0.7102	Intermediate Similarity	NPC176983
0.7102	Intermediate Similarity	NPC282339
0.7079	Intermediate Similarity	NPC278887
0.7062	Intermediate Similarity	NPC471512
0.7059	Intermediate Similarity	NPC21425
0.7059	Intermediate Similarity	NPC10653
0.7059	Intermediate Similarity	NPC318525
0.7053	Intermediate Similarity	NPC470485
0.705	Intermediate Similarity	NPC10732
0.7045	Intermediate Similarity	NPC309531
0.7045	Intermediate Similarity	NPC474058
0.7045	Intermediate Similarity	NPC472102
0.7037	Intermediate Similarity	NPC25401
0.7033	Intermediate Similarity	NPC476441
0.7022	Intermediate Similarity	NPC470069
0.7022	Intermediate Similarity	NPC52059
0.7011	Intermediate Similarity	NPC11149
0.701	Intermediate Similarity	NPC288110
0.7	Intermediate Similarity	NPC470579
0.7	Intermediate Similarity	NPC473004
0.6995	Remote Similarity	NPC186669
0.6989	Remote Similarity	NPC97584
0.6989	Remote Similarity	NPC263709
0.6989	Remote Similarity	NPC310403
0.6989	Remote Similarity	NPC97380
0.6989	Remote Similarity	NPC63210
0.6989	Remote Similarity	NPC243673
0.6989	Remote Similarity	NPC148468
0.6984	Remote Similarity	NPC473298
0.6983	Remote Similarity	NPC214960
0.6983	Remote Similarity	NPC279527
0.6979	Remote Similarity	NPC473375
0.6979	Remote Similarity	NPC97100
0.6974	Remote Similarity	NPC471489
0.6973	Remote Similarity	NPC475962
0.6966	Remote Similarity	NPC313757
0.6965	Remote Similarity	NPC159815
0.6957	Remote Similarity	NPC6974
0.6957	Remote Similarity	NPC321211
0.6949	Remote Similarity	NPC248117
0.6947	Remote Similarity	NPC470483
0.6939	Remote Similarity	NPC1464
0.6939	Remote Similarity	NPC475223
0.6938	Remote Similarity	NPC473458
0.6935	Remote Similarity	NPC159963
0.6932	Remote Similarity	NPC104345
0.6932	Remote Similarity	NPC153694
0.6932	Remote Similarity	NPC211525
0.6931	Remote Similarity	NPC284706
0.6923	Remote Similarity	NPC476425
0.691	Remote Similarity	NPC286871
0.6907	Remote Similarity	NPC100863
0.6907	Remote Similarity	NPC112752
0.6907	Remote Similarity	NPC17677
0.6907	Remote Similarity	NPC71124
0.6907	Remote Similarity	NPC311054
0.6904	Remote Similarity	NPC246983
0.6904	Remote Similarity	NPC475448
0.6895	Remote Similarity	NPC474059
0.6895	Remote Similarity	NPC473569
0.6893	Remote Similarity	NPC36495
0.6893	Remote Similarity	NPC193410
0.6882	Remote Similarity	NPC311330
0.6878	Remote Similarity	NPC181928
0.6875	Remote Similarity	NPC477157
0.6875	Remote Similarity	NPC477156
0.6872	Remote Similarity	NPC5374
0.6869	Remote Similarity	NPC268077
0.6862	Remote Similarity	NPC322621
0.6862	Remote Similarity	NPC49184
0.6862	Remote Similarity	NPC473007
0.6859	Remote Similarity	NPC203628
0.6857	Remote Similarity	NPC478076
0.6856	Remote Similarity	NPC90967
0.6854	Remote Similarity	NPC143457
0.6851	Remote Similarity	NPC223595
0.6851	Remote Similarity	NPC224970
0.6851	Remote Similarity	NPC167724
0.6845	Remote Similarity	NPC315051
0.6845	Remote Similarity	NPC477159
0.6842	Remote Similarity	NPC477998
0.684	Remote Similarity	NPC473781
0.684	Remote Similarity	NPC35390
0.684	Remote Similarity	NPC470631
0.6839	Remote Similarity	NPC198205
0.6839	Remote Similarity	NPC230313
0.6839	Remote Similarity	NPC21483
0.6836	Remote Similarity	NPC61013
0.6818	Remote Similarity	NPC161827
0.6818	Remote Similarity	NPC207971
0.6816	Remote Similarity	NPC472121
0.6809	Remote Similarity	NPC245741
0.6808	Remote Similarity	NPC473486
0.6808	Remote Similarity	NPC475316
0.6806	Remote Similarity	NPC5630
0.6805	Remote Similarity	NPC186284
0.6805	Remote Similarity	NPC22082
0.6804	Remote Similarity	NPC303214
0.6802	Remote Similarity	NPC146370
0.6802	Remote Similarity	NPC136573
0.6802	Remote Similarity	NPC176371
0.6789	Remote Similarity	NPC14994
0.6788	Remote Similarity	NPC254957
0.6786	Remote Similarity	NPC107828
0.6786	Remote Similarity	NPC90358
0.678	Remote Similarity	NPC234772
0.6777	Remote Similarity	NPC471513
0.6776	Remote Similarity	NPC126676
0.6776	Remote Similarity	NPC469671
0.6769	Remote Similarity	NPC198390
0.6766	Remote Similarity	NPC207873
0.6766	Remote Similarity	NPC100573
0.676	Remote Similarity	NPC201424
0.6758	Remote Similarity	NPC33507
0.6751	Remote Similarity	NPC127178
0.675	Remote Similarity	NPC477161
0.675	Remote Similarity	NPC246140
0.675	Remote Similarity	NPC195787
0.6746	Remote Similarity	NPC150712
0.6744	Remote Similarity	NPC116519
0.6743	Remote Similarity	NPC66936
0.6737	Remote Similarity	NPC291759
0.6737	Remote Similarity	NPC282092
0.6736	Remote Similarity	NPC204970
0.6735	Remote Similarity	NPC218733
0.6735	Remote Similarity	NPC132874
0.6735	Remote Similarity	NPC138615
0.6735	Remote Similarity	NPC265642
0.6735	Remote Similarity	NPC193906
0.6735	Remote Similarity	NPC23080
0.6732	Remote Similarity	NPC298449
0.6722	Remote Similarity	NPC476231
0.672	Remote Similarity	NPC474081
0.6719	Remote Similarity	NPC473008
0.6717	Remote Similarity	NPC232600
0.6716	Remote Similarity	NPC308943
0.6716	Remote Similarity	NPC198160
0.6716	Remote Similarity	NPC127996
0.6707	Remote Similarity	NPC151706
0.6707	Remote Similarity	NPC476102
0.6707	Remote Similarity	NPC260045
0.6707	Remote Similarity	NPC474855
0.6707	Remote Similarity	NPC9687
0.6707	Remote Similarity	NPC90194
0.6707	Remote Similarity	NPC474787
0.6707	Remote Similarity	NPC293377
0.6707	Remote Similarity	NPC76785
0.6707	Remote Similarity	NPC475598
0.6707	Remote Similarity	NPC118099
0.6707	Remote Similarity	NPC475318
0.6707	Remote Similarity	NPC49577
0.6707	Remote Similarity	NPC273907
0.6707	Remote Similarity	NPC474811
0.6707	Remote Similarity	NPC79465
0.6705	Remote Similarity	NPC264589
0.6703	Remote Similarity	NPC470548
0.6702	Remote Similarity	NPC476428

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469915 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	597
0.2-0.3	733
0.3-0.4	1009
0.4-0.5	3122
0.5-0.6	3081
0.6-0.7	447
0.7-0.8	4
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
0.7273	Intermediate Similarity	NPD5823	Approved
0.7207	Intermediate Similarity	NPD5997	Discontinued
0.7052	Intermediate Similarity	NPD5086	Approved
0.7039	Intermediate Similarity	NPD6457	Approved
0.6982	Remote Similarity	NPD7487	Discontinued
0.6966	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7295	Approved
0.6931	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD5430	Discontinued
0.6919	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.686	Remote Similarity	NPD7794	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7962	Phase 2
0.6836	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6879	Phase 2
0.6828	Remote Similarity	NPD6878	Phase 2
0.6824	Remote Similarity	NPD7082	Approved
0.6824	Remote Similarity	NPD4430	Phase 2
0.6813	Remote Similarity	NPD5186	Approved
0.6813	Remote Similarity	NPD5183	Approved
0.6807	Remote Similarity	NPD2791	Discontinued
0.6794	Remote Similarity	NPD7820	Phase 3
0.6793	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7259	Approved
0.6774	Remote Similarity	NPD7479	Phase 2
0.6762	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD2670	Approved
0.6723	Remote Similarity	NPD5742	Approved
0.6723	Remote Similarity	NPD5743	Approved
0.6723	Remote Similarity	NPD5741	Approved
0.6705	Remote Similarity	NPD3141	Discontinued
0.6703	Remote Similarity	NPD7324	Discontinued
0.6686	Remote Similarity	NPD2387	Approved
0.6684	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD2916	Discontinued
0.6667	Remote Similarity	NPD7600	Phase 2
0.6667	Remote Similarity	NPD6320	Approved
0.6667	Remote Similarity	NPD4121	Phase 3
0.6667	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4120	Approved
0.6667	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD7569	Approved
0.6649	Remote Similarity	NPD7570	Approved
0.6648	Remote Similarity	NPD7606	Phase 3
0.6633	Remote Similarity	NPD5411	Discontinued
0.6631	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.663	Remote Similarity	NPD7474	Suspended
0.6629	Remote Similarity	NPD4888	Discontinued
0.6628	Remote Similarity	NPD2820	Phase 3
0.6613	Remote Similarity	NPD5466	Approved
0.6611	Remote Similarity	NPD7599	Phase 2
0.6598	Remote Similarity	NPD2488	Approved
0.6598	Remote Similarity	NPD2490	Approved
0.6595	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD4775	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD3229	Phase 2
0.6571	Remote Similarity	NPD7478	Approved
0.657	Remote Similarity	NPD2365	Approved
0.6561	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6546	Remote Similarity	NPD5928	Phase 1
0.6543	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD3449	Discontinued
0.6538	Remote Similarity	NPD4871	Phase 2
0.6534	Remote Similarity	NPD4161	Discontinued
0.6528	Remote Similarity	NPD6484	Approved
0.6528	Remote Similarity	NPD6483	Approved
0.6513	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD8025	Phase 2
0.6488	Remote Similarity	NPD7714	Approved
0.6488	Remote Similarity	NPD7715	Approved
0.648	Remote Similarity	NPD6357	Discontinued
0.6477	Remote Similarity	NPD8165	Discontinued
0.6474	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7418	Discontinued
0.6468	Remote Similarity	NPD6321	Discontinued
0.6462	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD2968	Approved
0.6458	Remote Similarity	NPD2971	Approved
0.6455	Remote Similarity	NPD5600	Discontinued
0.6455	Remote Similarity	NPD6641	Approved
0.6455	Remote Similarity	NPD6642	Approved
0.645	Remote Similarity	NPD6874	Approved
0.645	Remote Similarity	NPD5185	Approved
0.645	Remote Similarity	NPD5184	Approved
0.645	Remote Similarity	NPD5182	Approved
0.6447	Remote Similarity	NPD5610	Approved
0.6443	Remote Similarity	NPD6891	Phase 2
0.6441	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.644	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD1625	Approved
0.6437	Remote Similarity	NPD7179	Phase 2
0.6436	Remote Similarity	NPD6316	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6636	Phase 3
0.6432	Remote Similarity	NPD6995	Phase 1
0.6418	Remote Similarity	NPD4601	Approved
0.6418	Remote Similarity	NPD4600	Approved
0.6416	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.64	Remote Similarity	NPD53	Approved
0.64	Remote Similarity	NPD7777	Approved
0.64	Remote Similarity	NPD5071	Phase 2
0.64	Remote Similarity	NPD7778	Approved
0.6396	Remote Similarity	NPD8146	Phase 2
0.6394	Remote Similarity	NPD7301	Phase 3
0.6391	Remote Similarity	NPD1595	Approved
0.6391	Remote Similarity	NPD7713	Phase 3
0.6391	Remote Similarity	NPD1594	Phase 3
0.6391	Remote Similarity	NPD7086	Phase 2
0.639	Remote Similarity	NPD5429	Discontinued
0.6386	Remote Similarity	NPD6238	Discontinued
0.6368	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7262	Phase 1
0.6364	Remote Similarity	NPD7795	Phase 2
0.6355	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.635	Remote Similarity	NPD5003	Discontinued
0.6349	Remote Similarity	NPD5938	Phase 3
0.6348	Remote Similarity	NPD4644	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD7528	Approved
0.6345	Remote Similarity	NPD6659	Phase 2
0.6339	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD6805	Discontinued
0.633	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.633	Remote Similarity	NPD3824	Phase 1
0.6324	Remote Similarity	NPD7205	Discontinued
0.6316	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6305	Remote Similarity	NPD3416	Discontinued
0.6303	Remote Similarity	NPD6025	Phase 1
0.6301	Remote Similarity	NPD3170	Approved
0.6296	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD1802	Approved
0.6292	Remote Similarity	NPD1801	Approved
0.6289	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD6566	Discontinued
0.6284	Remote Similarity	NPD7011	Discontinued
0.6283	Remote Similarity	NPD3793	Phase 3
0.6283	Remote Similarity	NPD6020	Phase 2
0.628	Remote Similarity	NPD6376	Discontinued
0.6279	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6278	Remote Similarity	NPD3277	Phase 3
0.6269	Remote Similarity	NPD2975	Approved
0.6269	Remote Similarity	NPD2974	Approved
0.6269	Remote Similarity	NPD2973	Approved
0.6269	Remote Similarity	NPD5637	Discontinued
0.6265	Remote Similarity	NPD5578	Approved
0.6265	Remote Similarity	NPD5577	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD3391	Approved
0.6258	Remote Similarity	NPD7725	Approved
0.6257	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD5941	Approved
0.6257	Remote Similarity	NPD5942	Approved
0.6257	Remote Similarity	NPD4682	Phase 2
0.6257	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD4580	Approved
0.625	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8016	Phase 3
0.625	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6244	Remote Similarity	NPD6445	Discontinued
0.6243	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD3776	Discontinued
0.6238	Remote Similarity	NPD4668	Phase 2
0.6233	Remote Similarity	NPD7805	Phase 3
0.623	Remote Similarity	NPD7105	Phase 1
0.623	Remote Similarity	NPD2836	Approved
0.623	Remote Similarity	NPD2672	Discontinued
0.6226	Remote Similarity	NPD8149	Discontinued
0.6225	Remote Similarity	NPD3452	Approved
0.6225	Remote Similarity	NPD3450	Approved
0.6225	Remote Similarity	NPD2494	Approved
0.6225	Remote Similarity	NPD2493	Approved
0.6223	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD3983	Phase 3
0.6223	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.622	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6219	Remote Similarity	NPD5512	Phase 3
0.6218	Remote Similarity	NPD6833	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD4583	Approved
0.6214	Remote Similarity	NPD4040	Phase 1
0.6214	Remote Similarity	NPD4582	Approved
0.6214	Remote Similarity	NPD6644	Discontinued
0.6212	Remote Similarity	NPD2564	Approved
0.6212	Remote Similarity	NPD8360	Approved
0.6212	Remote Similarity	NPD8361	Approved
0.6212	Remote Similarity	NPD2565	Phase 2
0.6209	Remote Similarity	NPD5811	Approved
0.6207	Remote Similarity	NPD1626	Approved
0.6205	Remote Similarity	NPD7546	Discontinued
0.6203	Remote Similarity	NPD4796	Discontinued
0.6202	Remote Similarity	NPD8027	Approved

Structure

NPC469915 OpenBabel07101719522D 31 36 0 0 1 0 0 0 0 0999 V2000 -6.8690 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 -1.1340 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 -3.9234 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 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 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -2.0000 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 -5.2812 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 17 9 1 1 0 0 0 17 23 1 0 0 0 0 18 13 1 1 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 6 0 0 0 21 26 1 0 0 0 0 22 26 1 6 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52943971
ChEMBL	CHEMBL1258865
ZINC

Physicochemical Properties

Molecular Weight:	421.26
ALogP:	0.7925
MLogP:	3.99
XLogP:	5.843
# Rotatable Bonds:	6
Polar Surface Area:	49.77
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	31

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs