NPASS Natural Product

Natural Product: NPC472834

Natural Product ID:	NPC472834
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H42N5O
Standard InCHIKey:	QKGAKHQEDUDTBE-ALZVTQOCSA-N
Standard InCHI:	InChI=1S/C26H42N5O/c1-19(12-16-31-18-30(6)24-22(31)23(27)28-17-29-24)9-8-13-25(4,32)14-15-26(5)20(2)10-7-11-21(26)3/h10,12,17-18,21,32H,7-9,11,13-16H2,1-6H3,(H2,27,28,29)/q+1/b19-12+/t21-,25?,26-/m0/s1
Canonical SMILES:	C/C(=CCn1c[n+](c2c1c(N)ncn2)C)/CCCC(CC[C@]1(C)[C@@H](C)CCC=C1C)(O)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
NPO11199	Agelas nakamurai	Species	Agelasidae	Eukaryota		Okinawan		PMID[26083682]

Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Individual Protein	1
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	22705001
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	23000	nM	10.1016/0960-894X(96)00225-9
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IZ	=	10	mm	18973387
NPT2	Others	Unspecified		IC50	>	50000	nM	18183025

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 NPC472834 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	245
0.1-0.2	1731
0.2-0.3	19609
0.3-0.4	7054
0.4-0.5	1812
0.5-0.6	342
0.6-0.7	77
0.7-0.8	3
0.8-0.85	3
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9078	High Similarity	NPC470266
0.8889	High Similarity	NPC476520
0.8889	High Similarity	NPC474986
0.8889	High Similarity	NPC476013
0.8889	High Similarity	NPC476522
0.8873	High Similarity	NPC296437
0.8828	High Similarity	NPC476521
0.8819	High Similarity	NPC476528
0.8819	High Similarity	NPC476433
0.8742	High Similarity	NPC472833
0.8707	High Similarity	NPC476408
0.8571	High Similarity	NPC472832
0.8571	High Similarity	NPC18308
0.8263	Intermediate Similarity	NPC265111
0.8242	Intermediate Similarity	NPC473585
0.8039	Intermediate Similarity	NPC244700
0.7548	Intermediate Similarity	NPC217656
0.75	Intermediate Similarity	NPC89139
0.7013	Intermediate Similarity	NPC57279
0.6918	Remote Similarity	NPC167285
0.6836	Remote Similarity	NPC164845
0.6813	Remote Similarity	NPC226184
0.6813	Remote Similarity	NPC76544
0.6805	Remote Similarity	NPC239737
0.6792	Remote Similarity	NPC33996
0.678	Remote Similarity	NPC313897
0.6776	Remote Similarity	NPC313514
0.675	Remote Similarity	NPC129756
0.6708	Remote Similarity	NPC317821
0.6706	Remote Similarity	NPC93365
0.6647	Remote Similarity	NPC150853
0.6605	Remote Similarity	NPC161659
0.6605	Remote Similarity	NPC209525
0.6596	Remote Similarity	NPC174114
0.6596	Remote Similarity	NPC87981
0.6592	Remote Similarity	NPC317054
0.6573	Remote Similarity	NPC476564
0.6524	Remote Similarity	NPC229974
0.6524	Remote Similarity	NPC314152
0.6519	Remote Similarity	NPC477119
0.6506	Remote Similarity	NPC189068
0.6467	Remote Similarity	NPC219313
0.6467	Remote Similarity	NPC309832
0.6456	Remote Similarity	NPC104011
0.6446	Remote Similarity	NPC156461
0.6446	Remote Similarity	NPC107374
0.6446	Remote Similarity	NPC21448
0.6407	Remote Similarity	NPC164665
0.6391	Remote Similarity	NPC136349
0.6369	Remote Similarity	NPC269827
0.6352	Remote Similarity	NPC246193
0.6351	Remote Similarity	NPC312187
0.6351	Remote Similarity	NPC4837
0.6331	Remote Similarity	NPC121222
0.6316	Remote Similarity	NPC161224
0.631	Remote Similarity	NPC477118
0.6286	Remote Similarity	NPC195140
0.6284	Remote Similarity	NPC189261
0.6279	Remote Similarity	NPC328479
0.6278	Remote Similarity	NPC290959
0.6277	Remote Similarity	NPC477120
0.6243	Remote Similarity	NPC302778
0.6243	Remote Similarity	NPC212551
0.6223	Remote Similarity	NPC101676
0.6221	Remote Similarity	NPC211025
0.6221	Remote Similarity	NPC185991
0.6221	Remote Similarity	NPC85689
0.6207	Remote Similarity	NPC469975
0.6207	Remote Similarity	NPC174802
0.6193	Remote Similarity	NPC276373
0.6185	Remote Similarity	NPC321814
0.6185	Remote Similarity	NPC472816
0.6171	Remote Similarity	NPC224076
0.617	Remote Similarity	NPC24589
0.6162	Remote Similarity	NPC5802
0.6158	Remote Similarity	NPC133782
0.6158	Remote Similarity	NPC144474
0.6158	Remote Similarity	NPC527
0.6149	Remote Similarity	NPC164952
0.6149	Remote Similarity	NPC130586
0.6139	Remote Similarity	NPC248007
0.6136	Remote Similarity	NPC226245
0.6131	Remote Similarity	NPC157821
0.6122	Remote Similarity	NPC18335
0.6106	Remote Similarity	NPC250178
0.6103	Remote Similarity	NPC233431
0.6103	Remote Similarity	NPC300139
0.6092	Remote Similarity	NPC207633
0.6073	Remote Similarity	NPC282458
0.6073	Remote Similarity	NPC78941
0.6047	Remote Similarity	NPC160666
0.6045	Remote Similarity	NPC316618
0.6037	Remote Similarity	NPC158055
0.6036	Remote Similarity	NPC8590
0.6011	Remote Similarity	NPC326082
0.6	Remote Similarity	NPC68938
0.5989	Remote Similarity	NPC325906
0.5967	Remote Similarity	NPC323091
0.596	Remote Similarity	NPC265576
0.5949	Remote Similarity	NPC139776
0.5934	Remote Similarity	NPC324484
0.5931	Remote Similarity	NPC71238
0.5899	Remote Similarity	NPC52238
0.5894	Remote Similarity	NPC471603
0.589	Remote Similarity	NPC14330
0.5882	Remote Similarity	NPC326529
0.5866	Remote Similarity	NPC311197
0.5866	Remote Similarity	NPC313754
0.5866	Remote Similarity	NPC54320
0.5854	Remote Similarity	NPC287876
0.5851	Remote Similarity	NPC324198
0.5851	Remote Similarity	NPC319100
0.5845	Remote Similarity	NPC54981
0.5795	Remote Similarity	NPC472289
0.578	Remote Similarity	NPC115595
0.5778	Remote Similarity	NPC120070
0.5767	Remote Similarity	NPC130570
0.5756	Remote Similarity	NPC475288
0.5728	Remote Similarity	NPC166492
0.5728	Remote Similarity	NPC473362
0.5696	Remote Similarity	NPC189314
0.568	Remote Similarity	NPC320818
0.5667	Remote Similarity	NPC476561
0.5663	Remote Similarity	NPC254762
0.5645	Remote Similarity	NPC261595
0.5637	Remote Similarity	NPC469308
0.5636	Remote Similarity	NPC69843
0.5616	Remote Similarity	NPC107160
0.5615	Remote Similarity	NPC321458
0.5615	Remote Similarity	NPC324033
0.5611	Remote Similarity	NPC21461
0.5604	Remote Similarity	NPC476297
0.5604	Remote Similarity	NPC476219

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472834 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	541
0.2-0.3	2430
0.3-0.4	3269
0.4-0.5	1773
0.5-0.6	815
0.6-0.7	149
0.7-0.8	3
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
0.7186	Intermediate Similarity	NPD516	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7158	Phase 1
0.7086	Intermediate Similarity	NPD870	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD248	Discontinued
0.6859	Remote Similarity	NPD1058	Discontinued
0.6811	Remote Similarity	NPD6619	Phase 3
0.6776	Remote Similarity	NPD7138	Phase 2
0.6771	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD5684	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD5682	Phase 3
0.6721	Remote Similarity	NPD5683	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD546	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2647	Phase 3
0.6649	Remote Similarity	NPD7323	Phase 2
0.6629	Remote Similarity	NPD7988	Suspended
0.6627	Remote Similarity	NPD3107	Discontinued
0.6605	Remote Similarity	NPD193	Suspended
0.6604	Remote Similarity	NPD4763	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD9633	Phase 3
0.6534	Remote Similarity	NPD1313	Approved
0.6524	Remote Similarity	NPD185	Approved
0.6519	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD9408	Phase 3
0.6512	Remote Similarity	NPD2646	Discontinued
0.6505	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.648	Remote Similarity	NPD2876	Phase 3
0.648	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD6850	Phase 2
0.6456	Remote Similarity	NPD6849	Phase 2
0.6452	Remote Similarity	NPD2591	Phase 2
0.645	Remote Similarity	NPD2902	Phase 2
0.645	Remote Similarity	NPD3708	Phase 2
0.645	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD4716	Approved
0.6446	Remote Similarity	NPD249	Approved
0.6446	Remote Similarity	NPD166	Approved
0.6446	Remote Similarity	NPD250	Approved
0.6441	Remote Similarity	NPD5269	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2456	Phase 2
0.6432	Remote Similarity	NPD2457	Phase 2
0.6421	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD4612	Discontinued
0.6414	Remote Similarity	NPD2824	Phase 2
0.6413	Remote Similarity	NPD4744	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD1215	Discontinued
0.6391	Remote Similarity	NPD548	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD4240	Approved
0.6373	Remote Similarity	NPD6469	Phase 3
0.6373	Remote Similarity	NPD6468	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD195	Approved
0.6369	Remote Similarity	NPD186	Discovery
0.6364	Remote Similarity	NPD2450	Phase 2
0.6364	Remote Similarity	NPD2453	Phase 2
0.6364	Remote Similarity	NPD2451	Phase 2
0.6364	Remote Similarity	NPD2452	Phase 2
0.6354	Remote Similarity	NPD966	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD1333	Phase 3
0.6324	Remote Similarity	NPD2526	Phase 2
0.6324	Remote Similarity	NPD2523	Phase 2
0.6322	Remote Similarity	NPD2624	Phase 2
0.6319	Remote Similarity	NPD5666	Phase 2
0.6303	Remote Similarity	NPD3695	Approved
0.6303	Remote Similarity	NPD3696	Approved
0.6277	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD6074	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD7935	Phase 2
0.6264	Remote Similarity	NPD3906	Approved
0.6262	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD8121	Phase 3
0.6257	Remote Similarity	NPD8120	Approved
0.625	Remote Similarity	NPD171	Discontinued
0.6243	Remote Similarity	NPD1369	Phase 2
0.6243	Remote Similarity	NPD1750	Clinical (unspecified phase)
0.6238	Remote Similarity	NPD6352	Phase 2
0.6236	Remote Similarity	NPD1015	Phase 2
0.6236	Remote Similarity	NPD1016	Phase 2
0.6226	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD1356	Approved
0.6226	Remote Similarity	NPD1354	Approved
0.6221	Remote Similarity	NPD283	Approved
0.6209	Remote Similarity	NPD1567	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD339	Approved
0.6207	Remote Similarity	NPD3612	Phase 2
0.6207	Remote Similarity	NPD2524	Discontinued
0.6198	Remote Similarity	NPD7722	Suspended
0.6198	Remote Similarity	NPD4615	Phase 2
0.619	Remote Similarity	NPD6721	Phase 1
0.6188	Remote Similarity	NPD4990	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD6192	Phase 3
0.6183	Remote Similarity	NPD5962	Phase 2
0.6181	Remote Similarity	NPD7103	Approved
0.6176	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.6175	Remote Similarity	NPD3849	Clinical (unspecified phase)
0.6171	Remote Similarity	NPD169	Phase 2
0.6162	Remote Similarity	NPD5486	Discontinued
0.6154	Remote Similarity	NPD3590	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD242	Approved
0.6149	Remote Similarity	NPD338	Approved
0.614	Remote Similarity	NPD775	Approved
0.6139	Remote Similarity	NPD9084	Phase 2
0.6136	Remote Similarity	NPD5969	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD1732	Phase 3
0.6133	Remote Similarity	NPD6794	Approved
0.6131	Remote Similarity	NPD2364	Suspended
0.6129	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD7504	Discontinued
0.6122	Remote Similarity	NPD8836	Approved
0.6121	Remote Similarity	NPD8004	Discontinued
0.6119	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD1197	Approved
0.6114	Remote Similarity	NPD3430	Approved
0.6114	Remote Similarity	NPD3431	Approved
0.6111	Remote Similarity	NPD4458	Phase 2
0.6111	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5080	Phase 2
0.6087	Remote Similarity	NPD7423	Phase 2
0.608	Remote Similarity	NPD2807	Discontinued
0.6077	Remote Similarity	NPD5827	Discontinued
0.6075	Remote Similarity	NPD3041	Approved
0.6073	Remote Similarity	NPD6418	Phase 1
0.6071	Remote Similarity	NPD2253	Discontinued
0.607	Remote Similarity	NPD5458	Discontinued
0.6068	Remote Similarity	NPD7188	Phase 3
0.6067	Remote Similarity	NPD5321	Phase 3
0.6066	Remote Similarity	NPD2875	Clinical (unspecified phase)
0.6059	Remote Similarity	NPD7409	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD7297	Phase 2
0.6054	Remote Similarity	NPD7006	Approved
0.6043	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6039	Remote Similarity	NPD6711	Approved
0.6039	Remote Similarity	NPD5079	Phase 2
0.6039	Remote Similarity	NPD6957	Approved
0.6039	Remote Similarity	NPD6958	Approved
0.6037	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.6037	Remote Similarity	NPD6840	Approved
0.6036	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD3013	Phase 3
0.6029	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.6021	Remote Similarity	NPD4902	Discontinued
0.6021	Remote Similarity	NPD6417	Clinical (unspecified phase)
0.602	Remote Similarity	NPD5012	Phase 2
0.6012	Remote Similarity	NPD1690	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD5508	Phase 1
0.6011	Remote Similarity	NPD2333	Discontinued
0.601	Remote Similarity	NPD6521	Phase 3
0.601	Remote Similarity	NPD6520	Phase 3
0.6	Remote Similarity	NPD3403	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5996	Clinical (unspecified phase)
0.5991	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD1777	Approved
0.5989	Remote Similarity	NPD1776	Approved
0.5989	Remote Similarity	NPD509	Phase 3
0.5988	Remote Similarity	NPD799	Phase 1
0.598	Remote Similarity	NPD6816	Phase 3
0.5979	Remote Similarity	NPD3419	Clinical (unspecified phase)
0.5971	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD1912	Approved
0.5966	Remote Similarity	NPD214	Approved
0.5966	Remote Similarity	NPD213	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD515	Phase 1
0.5962	Remote Similarity	NPD5703	Discontinued
0.596	Remote Similarity	NPD5885	Approved
0.5956	Remote Similarity	NPD4213	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD3405	Phase 3
0.5954	Remote Similarity	NPD4182	Phase 3
0.5954	Remote Similarity	NPD4183	Phase 3
0.5949	Remote Similarity	NPD6577	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD7856	Phase 2
0.5946	Remote Similarity	NPD7857	Phase 3
0.5942	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD5425	Phase 1
0.5939	Remote Similarity	NPD3362	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.5936	Remote Similarity	NPD2751	Phase 1
0.593	Remote Similarity	NPD1730	Discontinued
0.5926	Remote Similarity	NPD702	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD6906	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD2927	Phase 3
0.592	Remote Similarity	NPD6129	Phase 2
0.5916	Remote Similarity	NPD1692	Approved
0.5914	Remote Similarity	NPD5324	Clinical (unspecified phase)
0.5912	Remote Similarity	NPD3083	Approved
0.5909	Remote Similarity	NPD3830	Phase 1
0.5904	Remote Similarity	NPD4155	Approved
0.5904	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD7111	Discontinued
0.5902	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD3860	Discontinued
0.5902	Remote Similarity	NPD3889	Approved
0.5895	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.5894	Remote Similarity	NPD4352	Phase 1
0.5891	Remote Similarity	NPD4715	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD4714	Approved
0.5891	Remote Similarity	NPD4713	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD34	Approved
0.5889	Remote Similarity	NPD639	Discontinued

Structure

NPC472834 OpenBabel07101719512D 32 34 0 0 1 0 0 0 0 0999 V2000 0.7918 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 -1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 3.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 -0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5106 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 1.9948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9143 -0.1959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0538 1.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -0.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -1.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8812 1.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 2.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 25 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 6 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 5 1 6 0 0 0 M CHG 1 30 1 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3586408
ZINC

Physicochemical Properties

Molecular Weight:	440.34
ALogP:	0.7208
MLogP:	3.66
XLogP:	5.45
# Rotatable Bonds:	17
Polar Surface Area:	80.84
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	32

Download Data

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