NPASS Natural Product

Natural Product: NPC469735

Natural Product ID:	NPC469735
Common Name:	Leucoridine A
IUPAC Name:
Synonyms:
Molecular Formula:	C38H44N4
Standard InCHIKey:	NIWAAJOAUHCXJR-OIKIWXJDSA-N
Standard InCHI:	InChI=1S/C38H44N4/c1-3-23-20-40-15-13-37-28-10-6-8-12-31(28)42-22-36(19-26(34(37)42)25(23)17-32(37)40)29-18-33-38(14-16-41(33)21-24(29)4-2)27-9-5-7-11-30(27)39-35(36)38/h5-12,23-25,29,32-33H,3-4,13-22H2,1-2H3/t23-,24-,25+,29+,32+,33+,36-,37-,38-/m1/s1
Canonical SMILES:	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C1=C3N(C[C@]2(C1)[C@H]1C[C@H]3[C@@]5(C2=Nc2c5cccc2)CCN3C[C@H]1CC)c1c4cccc1
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
NPO32945	leuconotis	NA	NA	NA				PMID[20515042]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.57	ug/ml	20855744
NPT2	Others	Unspecified		IC50	=	2.39	ug/ml	17850214

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 NPC469735 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	660
0.1-0.2	2925
0.2-0.3	14014
0.3-0.4	8757
0.4-0.5	3086
0.5-0.6	1222
0.6-0.7	186
0.7-0.8	34
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.964	High Similarity	NPC469740
0.9301	High Similarity	NPC206592
0.8205	Intermediate Similarity	NPC469741
0.8	Intermediate Similarity	NPC63047
0.8	Intermediate Similarity	NPC475248
0.7956	Intermediate Similarity	NPC264580
0.7875	Intermediate Similarity	NPC475420
0.7853	Intermediate Similarity	NPC473743
0.7636	Intermediate Similarity	NPC473880
0.7619	Intermediate Similarity	NPC286994
0.759	Intermediate Similarity	NPC475097
0.7466	Intermediate Similarity	NPC478079
0.744	Intermediate Similarity	NPC320147
0.7386	Intermediate Similarity	NPC130251
0.7376	Intermediate Similarity	NPC192209
0.7365	Intermediate Similarity	NPC9856
0.7338	Intermediate Similarity	NPC187036
0.7292	Intermediate Similarity	NPC475915
0.7273	Intermediate Similarity	NPC243162
0.7241	Intermediate Similarity	NPC476095
0.723	Intermediate Similarity	NPC145754
0.7226	Intermediate Similarity	NPC22082
0.7226	Intermediate Similarity	NPC186284
0.7195	Intermediate Similarity	NPC475990
0.7159	Intermediate Similarity	NPC285841
0.7152	Intermediate Similarity	NPC116519
0.7133	Intermediate Similarity	NPC313449
0.7115	Intermediate Similarity	NPC301760
0.7107	Intermediate Similarity	NPC264589
0.7095	Intermediate Similarity	NPC471386
0.7092	Intermediate Similarity	NPC296163
0.7089	Intermediate Similarity	NPC20144
0.7037	Intermediate Similarity	NPC33421
0.7033	Intermediate Similarity	NPC162440
0.703	Intermediate Similarity	NPC104345
0.7027	Intermediate Similarity	NPC52801
0.7025	Intermediate Similarity	NPC469537
0.7021	Intermediate Similarity	NPC87755
0.7019	Intermediate Similarity	NPC109787
0.6993	Remote Similarity	NPC288232
0.6988	Remote Similarity	NPC474880
0.6988	Remote Similarity	NPC221786
0.6947	Remote Similarity	NPC126066
0.6947	Remote Similarity	NPC475422
0.6946	Remote Similarity	NPC229173
0.6933	Remote Similarity	NPC154602
0.6933	Remote Similarity	NPC243756
0.6933	Remote Similarity	NPC252794
0.6928	Remote Similarity	NPC193740
0.6912	Remote Similarity	NPC291610
0.6901	Remote Similarity	NPC474897
0.6845	Remote Similarity	NPC225319
0.6829	Remote Similarity	NPC475763
0.6829	Remote Similarity	NPC66936
0.6826	Remote Similarity	NPC222029
0.6821	Remote Similarity	NPC242269
0.6818	Remote Similarity	NPC53044
0.681	Remote Similarity	NPC21605
0.6805	Remote Similarity	NPC282339
0.6805	Remote Similarity	NPC99632
0.6766	Remote Similarity	NPC477156
0.6766	Remote Similarity	NPC477157
0.6752	Remote Similarity	NPC471123
0.6704	Remote Similarity	NPC472294
0.6687	Remote Similarity	NPC285381
0.6687	Remote Similarity	NPC122106
0.6686	Remote Similarity	NPC276085
0.6684	Remote Similarity	NPC329833
0.6667	Remote Similarity	NPC201634
0.6667	Remote Similarity	NPC475602
0.6667	Remote Similarity	NPC51054
0.6647	Remote Similarity	NPC200743
0.6646	Remote Similarity	NPC477155
0.6643	Remote Similarity	NPC474695
0.6627	Remote Similarity	NPC167635
0.6607	Remote Similarity	NPC473297
0.6588	Remote Similarity	NPC6436
0.6588	Remote Similarity	NPC318065
0.6588	Remote Similarity	NPC56765
0.6588	Remote Similarity	NPC206819
0.6585	Remote Similarity	NPC469525
0.6575	Remote Similarity	NPC307396
0.6568	Remote Similarity	NPC469536
0.6558	Remote Similarity	NPC476950
0.655	Remote Similarity	NPC477158
0.6547	Remote Similarity	NPC239854
0.6534	Remote Similarity	NPC214626
0.6534	Remote Similarity	NPC139085
0.6534	Remote Similarity	NPC251212
0.6506	Remote Similarity	NPC477134
0.6503	Remote Similarity	NPC302790
0.6503	Remote Similarity	NPC164802
0.6503	Remote Similarity	NPC63157
0.6503	Remote Similarity	NPC473868
0.6491	Remote Similarity	NPC41257
0.6485	Remote Similarity	NPC472100
0.6481	Remote Similarity	NPC88097
0.6481	Remote Similarity	NPC104483
0.6461	Remote Similarity	NPC280852
0.646	Remote Similarity	NPC469560
0.6453	Remote Similarity	NPC248117
0.6442	Remote Similarity	NPC2949
0.6442	Remote Similarity	NPC59084
0.6433	Remote Similarity	NPC286427
0.6429	Remote Similarity	NPC40070
0.6402	Remote Similarity	NPC232130
0.6398	Remote Similarity	NPC276430
0.6395	Remote Similarity	NPC36495
0.6395	Remote Similarity	NPC193410
0.638	Remote Similarity	NPC471574
0.6376	Remote Similarity	NPC313673
0.6364	Remote Similarity	NPC311330
0.6358	Remote Similarity	NPC251722
0.6358	Remote Similarity	NPC314102
0.6358	Remote Similarity	NPC255229
0.6358	Remote Similarity	NPC81229
0.6357	Remote Similarity	NPC474582
0.6347	Remote Similarity	NPC212799
0.6337	Remote Similarity	NPC61013
0.6337	Remote Similarity	NPC216643
0.6337	Remote Similarity	NPC123241
0.6333	Remote Similarity	NPC260075
0.6322	Remote Similarity	NPC194881
0.6292	Remote Similarity	NPC126492
0.6286	Remote Similarity	NPC472587
0.6286	Remote Similarity	NPC469541
0.6277	Remote Similarity	NPC314058
0.6277	Remote Similarity	NPC315617
0.6277	Remote Similarity	NPC316359
0.6277	Remote Similarity	NPC316018
0.6276	Remote Similarity	NPC477065
0.6265	Remote Similarity	NPC136002
0.625	Remote Similarity	NPC195507
0.625	Remote Similarity	NPC2165
0.6243	Remote Similarity	NPC113946
0.6236	Remote Similarity	NPC194411
0.6235	Remote Similarity	NPC198988
0.6229	Remote Similarity	NPC293458
0.6221	Remote Similarity	NPC476219
0.6218	Remote Similarity	NPC122718
0.6216	Remote Similarity	NPC52262
0.6211	Remote Similarity	NPC184437
0.6211	Remote Similarity	NPC313352
0.6207	Remote Similarity	NPC79618
0.6199	Remote Similarity	NPC117032
0.6196	Remote Similarity	NPC325252
0.6196	Remote Similarity	NPC19679
0.6193	Remote Similarity	NPC90723
0.6188	Remote Similarity	NPC22079
0.618	Remote Similarity	NPC167724
0.618	Remote Similarity	NPC223595
0.618	Remote Similarity	NPC224970
0.6176	Remote Similarity	NPC318086
0.6171	Remote Similarity	NPC215584
0.6171	Remote Similarity	NPC68650
0.6171	Remote Similarity	NPC44773
0.6169	Remote Similarity	NPC473757
0.6168	Remote Similarity	NPC472103
0.6163	Remote Similarity	NPC478076
0.6158	Remote Similarity	NPC472106
0.614	Remote Similarity	NPC53947
0.6136	Remote Similarity	NPC476231
0.6136	Remote Similarity	NPC472117
0.6136	Remote Similarity	NPC472120
0.6136	Remote Similarity	NPC472101
0.6133	Remote Similarity	NPC275305
0.6133	Remote Similarity	NPC37423
0.6131	Remote Similarity	NPC470926
0.6127	Remote Similarity	NPC38736
0.6124	Remote Similarity	NPC98187
0.6121	Remote Similarity	NPC169433
0.612	Remote Similarity	NPC176199
0.612	Remote Similarity	NPC215795
0.6118	Remote Similarity	NPC476566
0.6114	Remote Similarity	NPC265576
0.6111	Remote Similarity	NPC166492
0.6111	Remote Similarity	NPC473362
0.6108	Remote Similarity	NPC256288
0.6108	Remote Similarity	NPC472027
0.6105	Remote Similarity	NPC470233
0.6102	Remote Similarity	NPC271797
0.6102	Remote Similarity	NPC21174
0.6099	Remote Similarity	NPC203202
0.6099	Remote Similarity	NPC264482
0.6096	Remote Similarity	NPC434
0.6092	Remote Similarity	NPC184476
0.6087	Remote Similarity	NPC162748
0.6085	Remote Similarity	NPC105055
0.6085	Remote Similarity	NPC22689
0.6084	Remote Similarity	NPC312092
0.6082	Remote Similarity	NPC37548
0.6082	Remote Similarity	NPC187951
0.608	Remote Similarity	NPC201424
0.6078	Remote Similarity	NPC81561
0.6077	Remote Similarity	NPC471294
0.6077	Remote Similarity	NPC161861
0.6075	Remote Similarity	NPC2933
0.6073	Remote Similarity	NPC473178
0.6071	Remote Similarity	NPC477977
0.6066	Remote Similarity	NPC68354

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469735 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	350
0.1-0.2	613
0.2-0.3	1258
0.3-0.4	1817
0.4-0.5	3284
0.5-0.6	1596
0.6-0.7	227
0.7-0.8	16
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
0.7871	Intermediate Similarity	NPD8402	Approved
0.7871	Intermediate Similarity	NPD8401	Approved
0.7871	Intermediate Similarity	NPD8400	Approved
0.731	Intermediate Similarity	NPD3623	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD3622	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD4116	Approved
0.7299	Intermediate Similarity	NPD7633	Discontinued
0.7273	Intermediate Similarity	NPD6606	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD8353	Approved
0.725	Intermediate Similarity	NPD8355	Approved
0.7226	Intermediate Similarity	NPD1721	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD8354	Approved
0.7133	Intermediate Similarity	NPD7481	Approved
0.7133	Intermediate Similarity	NPD7480	Approved
0.7095	Intermediate Similarity	NPD4985	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD5629	Discontinued
0.6972	Remote Similarity	NPD2914	Approved
0.6972	Remote Similarity	NPD2913	Approved
0.695	Remote Similarity	NPD2038	Approved
0.695	Remote Similarity	NPD2039	Approved
0.6933	Remote Similarity	NPD2840	Approved
0.6906	Remote Similarity	NPD6300	Approved
0.6906	Remote Similarity	NPD6299	Approved
0.6795	Remote Similarity	NPD3385	Approved
0.6786	Remote Similarity	NPD4114	Approved
0.6786	Remote Similarity	NPD5253	Approved
0.6786	Remote Similarity	NPD4115	Approved
0.6755	Remote Similarity	NPD2143	Discontinued
0.6731	Remote Similarity	NPD7200	Approved
0.6726	Remote Similarity	NPD8630	Approved
0.6725	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD3545	Approved
0.6714	Remote Similarity	NPD3546	Approved
0.6711	Remote Similarity	NPD6900	Discontinued
0.6708	Remote Similarity	NPD5526	Phase 2
0.6708	Remote Similarity	NPD5527	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4735	Approved
0.6667	Remote Similarity	NPD4734	Approved
0.6667	Remote Similarity	NPD3323	Discontinued
0.6644	Remote Similarity	NPD2340	Discontinued
0.6608	Remote Similarity	NPD5315	Discontinued
0.6606	Remote Similarity	NPD4547	Phase 3
0.6575	Remote Similarity	NPD5631	Phase 3
0.6564	Remote Similarity	NPD4637	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD1683	Approved
0.6524	Remote Similarity	NPD5932	Phase 3
0.6524	Remote Similarity	NPD5933	Phase 3
0.6524	Remote Similarity	NPD5931	Phase 3
0.6513	Remote Similarity	NPD7461	Approved
0.6509	Remote Similarity	NPD6285	Phase 2
0.6507	Remote Similarity	NPD5179	Approved
0.6507	Remote Similarity	NPD5181	Approved
0.6507	Remote Similarity	NPD5180	Approved
0.6503	Remote Similarity	NPD477	Phase 1
0.6483	Remote Similarity	NPD2999	Approved
0.6483	Remote Similarity	NPD3001	Approved
0.6479	Remote Similarity	NPD993	Approved
0.6479	Remote Similarity	NPD990	Approved
0.6461	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD4775	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD8060	Phase 1
0.6433	Remote Similarity	NPD3654	Approved
0.6429	Remote Similarity	NPD6575	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD5254	Discontinued
0.641	Remote Similarity	NPD7582	Discontinued
0.6402	Remote Similarity	NPD6301	Phase 2
0.64	Remote Similarity	NPD1668	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD8240	Discontinued
0.638	Remote Similarity	NPD6789	Approved
0.6376	Remote Similarity	NPD6070	Approved
0.6376	Remote Similarity	NPD6069	Approved
0.6369	Remote Similarity	NPD4019	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2938	Approved
0.6364	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4047	Discontinued
0.6364	Remote Similarity	NPD2940	Approved
0.6358	Remote Similarity	NPD6554	Approved
0.6358	Remote Similarity	NPD45	Approved
0.6348	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD6489	Phase 3
0.6325	Remote Similarity	NPD6017	Discontinued
0.6324	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD1720	Phase 2
0.6309	Remote Similarity	NPD1723	Phase 2
0.6309	Remote Similarity	NPD2622	Approved
0.6296	Remote Similarity	NPD4410	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6358	Phase 2
0.6296	Remote Similarity	NPD4411	Phase 1
0.6292	Remote Similarity	NPD3610	Approved
0.6292	Remote Similarity	NPD3609	Approved
0.6289	Remote Similarity	NPD3475	Approved
0.6289	Remote Similarity	NPD3476	Approved
0.6284	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD1950	Approved
0.6282	Remote Similarity	NPD1949	Approved
0.628	Remote Similarity	NPD5518	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD4546	Discontinued
0.6273	Remote Similarity	NPD3944	Approved
0.6273	Remote Similarity	NPD3942	Approved
0.6271	Remote Similarity	NPD4638	Approved
0.6271	Remote Similarity	NPD4639	Approved
0.6271	Remote Similarity	NPD4640	Approved
0.6267	Remote Similarity	NPD6660	Discontinued
0.6267	Remote Similarity	NPD2463	Approved
0.6267	Remote Similarity	NPD2464	Approved
0.6267	Remote Similarity	NPD2467	Approved
0.6266	Remote Similarity	NPD3424	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD7099	Approved
0.625	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2212	Approved
0.625	Remote Similarity	NPD2210	Approved
0.6243	Remote Similarity	NPD6694	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD4181	Approved
0.6242	Remote Similarity	NPD3943	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD7394	Phase 2
0.6236	Remote Similarity	NPD5436	Phase 1
0.6235	Remote Similarity	NPD2172	Phase 1
0.6233	Remote Similarity	NPD3548	Approved
0.6221	Remote Similarity	NPD5741	Approved
0.6221	Remote Similarity	NPD5742	Approved
0.6221	Remote Similarity	NPD5743	Approved
0.6218	Remote Similarity	NPD8128	Discontinued
0.6218	Remote Similarity	NPD1937	Approved
0.6209	Remote Similarity	NPD3955	Approved
0.6209	Remote Similarity	NPD3957	Phase 2
0.6209	Remote Similarity	NPD3956	Phase 3
0.6203	Remote Similarity	NPD2118	Approved
0.6203	Remote Similarity	NPD2119	Approved
0.6199	Remote Similarity	NPD3248	Phase 1
0.6196	Remote Similarity	NPD1253	Approved
0.6196	Remote Similarity	NPD1255	Approved
0.6196	Remote Similarity	NPD1254	Approved
0.6196	Remote Similarity	NPD1256	Approved
0.619	Remote Similarity	NPD3630	Approved
0.619	Remote Similarity	NPD3629	Approved
0.6188	Remote Similarity	NPD4075	Phase 2
0.6188	Remote Similarity	NPD5104	Approved
0.6185	Remote Similarity	NPD2150	Discontinued
0.6184	Remote Similarity	NPD5657	Phase 3
0.6182	Remote Similarity	NPD1953	Discontinued
0.6178	Remote Similarity	NPD5838	Phase 2
0.6178	Remote Similarity	NPD3240	Phase 2
0.6176	Remote Similarity	NPD3100	Discontinued
0.6175	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD2658	Approved
0.6174	Remote Similarity	NPD3149	Approved
0.6174	Remote Similarity	NPD3147	Approved
0.6174	Remote Similarity	NPD2659	Approved
0.6174	Remote Similarity	NPD3150	Approved
0.6174	Remote Similarity	NPD3148	Approved
0.6173	Remote Similarity	NPD4029	Approved
0.6173	Remote Similarity	NPD4030	Approved
0.6173	Remote Similarity	NPD4028	Approved
0.6173	Remote Similarity	NPD6318	Clinical (unspecified phase)
0.6171	Remote Similarity	NPD6524	Clinical (unspecified phase)
0.6171	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD2837	Discontinued
0.6163	Remote Similarity	NPD4120	Approved
0.6163	Remote Similarity	NPD4121	Phase 3
0.6159	Remote Similarity	NPD3484	Approved
0.6159	Remote Similarity	NPD3483	Approved
0.6154	Remote Similarity	NPD7111	Discontinued
0.6154	Remote Similarity	NPD7441	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7469	Discontinued
0.6145	Remote Similarity	NPD6566	Discontinued
0.6144	Remote Similarity	NPD3498	Approved
0.6144	Remote Similarity	NPD3499	Approved
0.6138	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD4128	Approved
0.6125	Remote Similarity	NPD4867	Approved
0.6125	Remote Similarity	NPD4300	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD4866	Approved
0.6125	Remote Similarity	NPD3841	Phase 3
0.6111	Remote Similarity	NPD6828	Phase 2
0.6111	Remote Similarity	NPD6827	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD1762	Approved
0.6107	Remote Similarity	NPD1764	Approved
0.6104	Remote Similarity	NPD6892	Discontinued
0.6098	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD2960	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD2924	Approved
0.6093	Remote Similarity	NPD2925	Approved
0.6087	Remote Similarity	NPD6820	Approved
0.6087	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5473	Discontinued
0.6087	Remote Similarity	NPD6822	Approved
0.6085	Remote Similarity	NPD6281	Approved
0.6082	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD3954	Approved
0.6074	Remote Similarity	NPD6821	Approved
0.6071	Remote Similarity	NPD5963	Phase 2
0.6071	Remote Similarity	NPD7487	Discontinued
0.6071	Remote Similarity	NPD5964	Phase 2
0.6067	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD3505	Approved
0.6066	Remote Similarity	NPD3506	Approved
0.6064	Remote Similarity	NPD3961	Discontinued
0.6062	Remote Similarity	NPD4490	Approved
0.6062	Remote Similarity	NPD4489	Approved

Structure

NPC469735 OpenBabel07101718282D 42 52 0 0 1 0 0 0 0 0999 V2000 -0.2262 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 -2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 1.6573 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 4.9430 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -1.7061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2482 0.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3466 -0.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7586 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.1362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 -0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0317 0.5028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 1 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 1.6325 -1.0652 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5537 2.0362 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8755 -1.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 32 1 0 0 0 0 18 29 1 0 0 0 0 18 33 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 36 1 0 0 0 0 22 42 1 0 0 0 0 23 3 1 1 0 0 0 23 25 1 0 0 0 0 24 4 1 1 0 0 0 24 29 1 0 0 0 0 25 17 1 6 0 0 0 25 26 1 0 0 0 0 26 34 2 0 0 0 0 27 30 1 0 0 0 0 27 38 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 29 36 1 1 0 0 0 30 39 1 0 0 0 0 31 42 1 0 0 0 0 32 37 1 1 0 0 0 32 40 1 0 0 0 0 33 38 1 1 0 0 0 33 41 1 0 0 0 0 34 37 1 0 0 0 0 34 42 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 19 1 6 0 0 0 37 13 1 6 0 0 0 38 14 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46898049
ChEMBL	CHEMBL1164478
ZINC

Physicochemical Properties

Molecular Weight:	556.36
ALogP:	-1.0684
MLogP:	5.2
XLogP:	6.42
# Rotatable Bonds:	4
Polar Surface Area:	22.08
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	11
# Heavy Atoms:	42

Download Data

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