NPASS Natural Product

Natural Product: NPC77022

Natural Product ID:	NPC77022
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H20N4OS
Standard InCHIKey:	MNFNXENJKFDCLJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H20N4OS/c1-13(2)11-18(28)24-9-8-16-20-19-15(14-5-3-4-6-17(14)27-20)7-10-25-21(19)22-23(16)29-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H,24,28)
Canonical SMILES:	CC(=CC(=NCCc1c2scnc2c2c3c1[nH]c1ccccc1c3ccn2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO32634	cystodytes sp. ascidian	Species	Polycitoridae	Eukaryota	PMID[7525959]
NPO14024	Cystodytes violatinctus	Species	Polycitoridae	Eukaryota	PMID[23961991]
NPO9122	Pycnanthemum lanceolatum	Species	Lamiaceae	Eukaryota	UNPD*
NPO15255	Piptadenia contorta	Species	Fabaceae	Eukaryota	UNPD*
NPO13848	Amomum daniellii	Species	Zingiberaceae	Eukaryota	UNPD*
NPO14024	Cystodytes violatinctus	Species	Polycitoridae	Eukaryota	UNPD*
NPO394	Psilostrophe villosa	Species	Asteraceae	Eukaryota	UNPD*
NPO8019	Pentaceras australe	Species	Rutaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	4
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	8300	nM	7525959
NPT2	Others	Unspecified		Ratio	=	1		7525959
NPT320	Protein Family	DNA topoisomerase II	Homo sapiens	IC90	=	115000	nM	7525959
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	11800	nM	23961991
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	8020	nM	23961991
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	14400	nM	23961991

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 NPC77022 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	747
0.1-0.2	9356
0.2-0.3	14836
0.3-0.4	2954
0.4-0.5	1365
0.5-0.6	1272
0.6-0.7	348
0.7-0.8	3
0.8-0.85	0
0.85-0.9	3
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9949	High Similarity	NPC216221
0.9846	High Similarity	NPC173344
0.9796	High Similarity	NPC149014
0.9439	High Similarity	NPC147810
0.9005	High Similarity	NPC124636
0.896	High Similarity	NPC193370
0.8856	High Similarity	NPC66699
0.8806	High Similarity	NPC175916
0.7233	Intermediate Similarity	NPC164228
0.7122	Intermediate Similarity	NPC297034
0.702	Intermediate Similarity	NPC161108
0.6972	Remote Similarity	NPC265576
0.6946	Remote Similarity	NPC317105
0.6935	Remote Similarity	NPC325903
0.6931	Remote Similarity	NPC215584
0.6931	Remote Similarity	NPC44773
0.6923	Remote Similarity	NPC280852
0.6893	Remote Similarity	NPC91895
0.6891	Remote Similarity	NPC24802
0.6881	Remote Similarity	NPC92796
0.6881	Remote Similarity	NPC135141
0.6837	Remote Similarity	NPC103119
0.6837	Remote Similarity	NPC255909
0.6818	Remote Similarity	NPC179787
0.6818	Remote Similarity	NPC201380
0.68	Remote Similarity	NPC216713
0.6784	Remote Similarity	NPC321911
0.6768	Remote Similarity	NPC63545
0.6756	Remote Similarity	NPC475288
0.675	Remote Similarity	NPC105818
0.675	Remote Similarity	NPC24678
0.6743	Remote Similarity	NPC272458
0.6734	Remote Similarity	NPC471957
0.6734	Remote Similarity	NPC470111
0.6734	Remote Similarity	NPC469811
0.6726	Remote Similarity	NPC166492
0.6726	Remote Similarity	NPC473362
0.6716	Remote Similarity	NPC474791
0.6714	Remote Similarity	NPC471579
0.6699	Remote Similarity	NPC201634
0.6698	Remote Similarity	NPC215795
0.6698	Remote Similarity	NPC176199
0.6667	Remote Similarity	NPC324149
0.6667	Remote Similarity	NPC236711
0.6667	Remote Similarity	NPC40070
0.6652	Remote Similarity	NPC469308
0.6651	Remote Similarity	NPC467063
0.6651	Remote Similarity	NPC194411
0.6651	Remote Similarity	NPC248454
0.6651	Remote Similarity	NPC231536
0.665	Remote Similarity	NPC476219
0.665	Remote Similarity	NPC470203
0.665	Remote Similarity	NPC225018
0.6634	Remote Similarity	NPC56765
0.6633	Remote Similarity	NPC159856
0.6618	Remote Similarity	NPC478184
0.6618	Remote Similarity	NPC478182
0.6605	Remote Similarity	NPC48938
0.6602	Remote Similarity	NPC470204
0.6602	Remote Similarity	NPC122141
0.6585	Remote Similarity	NPC39092
0.6566	Remote Similarity	NPC88121
0.6564	Remote Similarity	NPC475070
0.6557	Remote Similarity	NPC275305
0.6557	Remote Similarity	NPC37423
0.6552	Remote Similarity	NPC470823
0.6552	Remote Similarity	NPC470233
0.655	Remote Similarity	NPC477111
0.655	Remote Similarity	NPC314372
0.6547	Remote Similarity	NPC272483
0.6538	Remote Similarity	NPC90723
0.6533	Remote Similarity	NPC190296
0.6531	Remote Similarity	NPC314102
0.6531	Remote Similarity	NPC251722
0.6528	Remote Similarity	NPC163055
0.6524	Remote Similarity	NPC250835
0.652	Remote Similarity	NPC200214
0.6515	Remote Similarity	NPC284635
0.6502	Remote Similarity	NPC53947
0.6502	Remote Similarity	NPC148592
0.6497	Remote Similarity	NPC169433
0.6495	Remote Similarity	NPC68354
0.6476	Remote Similarity	NPC56233
0.6473	Remote Similarity	NPC206819
0.6473	Remote Similarity	NPC293487
0.6473	Remote Similarity	NPC318065
0.6468	Remote Similarity	NPC476041
0.6468	Remote Similarity	NPC49051
0.6468	Remote Similarity	NPC304926
0.6468	Remote Similarity	NPC15102
0.6463	Remote Similarity	NPC477113
0.6462	Remote Similarity	NPC82331
0.6458	Remote Similarity	NPC153467
0.6457	Remote Similarity	NPC195314
0.645	Remote Similarity	NPC320863
0.6449	Remote Similarity	NPC474958
0.6442	Remote Similarity	NPC229173
0.6441	Remote Similarity	NPC473310
0.6439	Remote Similarity	NPC25008
0.6439	Remote Similarity	NPC469765
0.6439	Remote Similarity	NPC73952
0.6439	Remote Similarity	NPC469763
0.6439	Remote Similarity	NPC259644
0.6439	Remote Similarity	NPC469760
0.6439	Remote Similarity	NPC469786
0.6436	Remote Similarity	NPC288838
0.6435	Remote Similarity	NPC24864
0.6432	Remote Similarity	NPC115611
0.6429	Remote Similarity	NPC128244
0.6425	Remote Similarity	NPC286427
0.6422	Remote Similarity	NPC284678
0.6419	Remote Similarity	NPC59269
0.6419	Remote Similarity	NPC157583
0.6409	Remote Similarity	NPC317030
0.6408	Remote Similarity	NPC75540
0.6408	Remote Similarity	NPC211572
0.6408	Remote Similarity	NPC212376
0.6408	Remote Similarity	NPC476297
0.6408	Remote Similarity	NPC38736
0.6408	Remote Similarity	NPC70922
0.6408	Remote Similarity	NPC80597
0.6398	Remote Similarity	NPC478183
0.6394	Remote Similarity	NPC41257
0.6386	Remote Similarity	NPC285731
0.6384	Remote Similarity	NPC133366
0.6384	Remote Similarity	NPC294693
0.6377	Remote Similarity	NPC51054
0.6377	Remote Similarity	NPC184476
0.6373	Remote Similarity	NPC124005
0.6368	Remote Similarity	NPC63751
0.6364	Remote Similarity	NPC474707
0.636	Remote Similarity	NPC471506
0.6351	Remote Similarity	NPC95783
0.6351	Remote Similarity	NPC274229
0.635	Remote Similarity	NPC469761
0.635	Remote Similarity	NPC469768
0.635	Remote Similarity	NPC469779
0.635	Remote Similarity	NPC469767
0.635	Remote Similarity	NPC469780
0.635	Remote Similarity	NPC469783
0.635	Remote Similarity	NPC469784
0.6349	Remote Similarity	NPC19170
0.6348	Remote Similarity	NPC470500
0.6348	Remote Similarity	NPC470505
0.6347	Remote Similarity	NPC108011
0.6346	Remote Similarity	NPC216643
0.634	Remote Similarity	NPC473757
0.6339	Remote Similarity	NPC474177
0.6336	Remote Similarity	NPC314957
0.6335	Remote Similarity	NPC204565
0.6333	Remote Similarity	NPC478185
0.633	Remote Similarity	NPC191415
0.6327	Remote Similarity	NPC229332
0.6327	Remote Similarity	NPC167710
0.6324	Remote Similarity	NPC21605
0.6321	Remote Similarity	NPC49217
0.6318	Remote Similarity	NPC469766
0.6318	Remote Similarity	NPC99939
0.6318	Remote Similarity	NPC308931
0.6316	Remote Similarity	NPC475990
0.6316	Remote Similarity	NPC474880
0.6316	Remote Similarity	NPC221786
0.6306	Remote Similarity	NPC65215
0.6306	Remote Similarity	NPC173028
0.6305	Remote Similarity	NPC86288
0.63	Remote Similarity	NPC110126
0.63	Remote Similarity	NPC34837
0.63	Remote Similarity	NPC73767
0.63	Remote Similarity	NPC88097
0.6298	Remote Similarity	NPC469785
0.6295	Remote Similarity	NPC216550
0.6291	Remote Similarity	NPC201700
0.629	Remote Similarity	NPC62749
0.6287	Remote Similarity	NPC251936
0.6287	Remote Similarity	NPC20144
0.6287	Remote Similarity	NPC472027
0.6286	Remote Similarity	NPC131718
0.6282	Remote Similarity	NPC123976
0.6282	Remote Similarity	NPC5145
0.6282	Remote Similarity	NPC167860
0.6281	Remote Similarity	NPC313884
0.6281	Remote Similarity	NPC98371
0.6281	Remote Similarity	NPC105127
0.6281	Remote Similarity	NPC84911
0.6279	Remote Similarity	NPC313791
0.6277	Remote Similarity	NPC88115
0.6276	Remote Similarity	NPC213530
0.6276	Remote Similarity	NPC193267
0.627	Remote Similarity	NPC297862
0.6268	Remote Similarity	NPC469897
0.6268	Remote Similarity	NPC469762
0.6267	Remote Similarity	NPC237188
0.6267	Remote Similarity	NPC326422
0.6262	Remote Similarity	NPC33421
0.6262	Remote Similarity	NPC97343
0.6262	Remote Similarity	NPC32534
0.6262	Remote Similarity	NPC474897
0.6256	Remote Similarity	NPC233936
0.6256	Remote Similarity	NPC307191
0.6255	Remote Similarity	NPC60006

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77022 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	369
0.1-0.2	992
0.2-0.3	1196
0.3-0.4	2561
0.4-0.5	1947
0.5-0.6	1661
0.6-0.7	420
0.7-0.8	15
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
0.75	Intermediate Similarity	NPD2815	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD4865	Approved
0.7256	Intermediate Similarity	NPD5828	Phase 2
0.7255	Intermediate Similarity	NPD3348	Phase 2
0.7252	Intermediate Similarity	NPD7195	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2719	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2720	Phase 1
0.71	Intermediate Similarity	NPD7540	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD1648	Phase 1
0.7085	Intermediate Similarity	NPD1647	Phase 1
0.7056	Intermediate Similarity	NPD7127	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD4886	Phase 2
0.7039	Intermediate Similarity	NPD3859	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD2717	Phase 2
0.7	Intermediate Similarity	NPD3015	Discontinued
0.6948	Remote Similarity	NPD7394	Phase 2
0.6942	Remote Similarity	NPD3610	Approved
0.6942	Remote Similarity	NPD3609	Approved
0.6933	Remote Similarity	NPD3843	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD4547	Phase 3
0.6854	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.684	Remote Similarity	NPD5106	Approved
0.684	Remote Similarity	NPD5105	Approved
0.6826	Remote Similarity	NPD7423	Phase 2
0.682	Remote Similarity	NPD3404	Approved
0.6816	Remote Similarity	NPD1597	Phase 1
0.6814	Remote Similarity	NPD5315	Discontinued
0.6814	Remote Similarity	NPD1853	Clinical (unspecified phase)
0.681	Remote Similarity	NPD4181	Approved
0.6791	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD5428	Discontinued
0.6783	Remote Similarity	NPD6957	Approved
0.6783	Remote Similarity	NPD6958	Approved
0.6774	Remote Similarity	NPD1235	Phase 3
0.6773	Remote Similarity	NPD6224	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD6132	Phase 1
0.6768	Remote Similarity	NPD7469	Discontinued
0.6763	Remote Similarity	NPD2390	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD1918	Clinical (unspecified phase)
0.6745	Remote Similarity	NPD4050	Phase 1
0.6733	Remote Similarity	NPD976	Approved
0.6733	Remote Similarity	NPD977	Approved
0.6733	Remote Similarity	NPD975	Approved
0.6714	Remote Similarity	NPD5065	Approved
0.6714	Remote Similarity	NPD4128	Approved
0.6713	Remote Similarity	NPD2310	Clinical (unspecified phase)
0.671	Remote Similarity	NPD6711	Approved
0.6699	Remote Similarity	NPD3323	Discontinued
0.6697	Remote Similarity	NPD5462	Discontinued
0.6683	Remote Similarity	NPD1683	Approved
0.6683	Remote Similarity	NPD2640	Approved
0.6683	Remote Similarity	NPD2641	Approved
0.6683	Remote Similarity	NPD2837	Discontinued
0.6682	Remote Similarity	NPD2771	Approved
0.6681	Remote Similarity	NPD5409	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3401	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4902	Discontinued
0.6667	Remote Similarity	NPD4471	Approved
0.6667	Remote Similarity	NPD4615	Phase 2
0.6667	Remote Similarity	NPD4472	Approved
0.6653	Remote Similarity	NPD6968	Phase 2
0.6653	Remote Similarity	NPD6969	Phase 2
0.6652	Remote Similarity	NPD2021	Discontinued
0.6652	Remote Similarity	NPD4318	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5145	Clinical (unspecified phase)
0.665	Remote Similarity	NPD6285	Phase 2
0.6637	Remote Similarity	NPD1315	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD3961	Discontinued
0.6636	Remote Similarity	NPD7867	Phase 1
0.6622	Remote Similarity	NPD4473	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD4374	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD6816	Phase 3
0.6606	Remote Similarity	NPD5904	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD4998	Phase 3
0.6606	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD4999	Phase 3
0.6604	Remote Similarity	NPD6044	Discontinued
0.659	Remote Similarity	NPD2409	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD4509	Discontinued
0.6579	Remote Similarity	NPD2735	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD7027	Phase 3
0.6571	Remote Similarity	NPD5412	Discontinued
0.657	Remote Similarity	NPD2385	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD1661	Suspended
0.656	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD3433	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD5439	Approved
0.6544	Remote Similarity	NPD5438	Approved
0.6535	Remote Similarity	NPD3100	Discontinued
0.6533	Remote Similarity	NPD4637	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD2391	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6352	Phase 2
0.6524	Remote Similarity	NPD5021	Discontinued
0.6524	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD1403	Approved
0.6522	Remote Similarity	NPD1404	Approved
0.652	Remote Similarity	NPD6139	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD4470	Phase 2
0.6518	Remote Similarity	NPD3469	Phase 3
0.6517	Remote Similarity	NPD1528	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD5094	Approved
0.6507	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD5864	Phase 2
0.6507	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.65	Remote Similarity	NPD649	Clinical (unspecified phase)
0.65	Remote Similarity	NPD2818	Discontinued
0.6498	Remote Similarity	NPD4957	Phase 2
0.6495	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD3505	Approved
0.6495	Remote Similarity	NPD7111	Discontinued
0.6495	Remote Similarity	NPD3506	Approved
0.6493	Remote Similarity	NPD5436	Phase 1
0.6476	Remote Similarity	NPD2639	Approved
0.6476	Remote Similarity	NPD2642	Approved
0.6473	Remote Similarity	NPD1219	Approved
0.6473	Remote Similarity	NPD1218	Approved
0.6473	Remote Similarity	NPD3830	Phase 1
0.6471	Remote Similarity	NPD3419	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD4298	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD4076	Approved
0.6465	Remote Similarity	NPD4079	Approved
0.6453	Remote Similarity	NPD2430	Phase 2
0.6453	Remote Similarity	NPD5413	Phase 2
0.645	Remote Similarity	NPD2006	Phase 2
0.6449	Remote Similarity	NPD4075	Phase 2
0.6449	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD7052	Phase 1
0.6445	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD5885	Approved
0.6438	Remote Similarity	NPD3330	Phase 1
0.6438	Remote Similarity	NPD6749	Phase 1
0.6432	Remote Similarity	NPD6170	Phase 2
0.6429	Remote Similarity	NPD3127	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD6281	Approved
0.6422	Remote Similarity	NPD4462	Approved
0.6422	Remote Similarity	NPD4463	Approved
0.6422	Remote Similarity	NPD6178	Phase 3
0.6422	Remote Similarity	NPD7564	Discontinued
0.6422	Remote Similarity	NPD4051	Discontinued
0.6422	Remote Similarity	NPD2172	Phase 1
0.6414	Remote Similarity	NPD5270	Discontinued
0.6409	Remote Similarity	NPD8431	Approved
0.6402	Remote Similarity	NPD6492	Phase 2
0.64	Remote Similarity	NPD1722	Approved
0.64	Remote Similarity	NPD5615	Phase 2
0.6396	Remote Similarity	NPD1256	Approved
0.6396	Remote Similarity	NPD1254	Approved
0.6396	Remote Similarity	NPD1253	Approved
0.6396	Remote Similarity	NPD1255	Approved
0.6395	Remote Similarity	NPD4614	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD3082	Discontinued
0.6391	Remote Similarity	NPD2849	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6156	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6388	Remote Similarity	NPD6149	Phase 2
0.6385	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD754	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD7188	Phase 3
0.6379	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD2406	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD3231	Approved
0.6368	Remote Similarity	NPD4639	Approved
0.6368	Remote Similarity	NPD4640	Approved
0.6368	Remote Similarity	NPD4638	Approved
0.6368	Remote Similarity	NPD6577	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6554	Approved
0.6364	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD45	Approved
0.636	Remote Similarity	NPD917	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD2012	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD6595	Phase 3
0.6359	Remote Similarity	NPD1928	Discontinued
0.6356	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.635	Remote Similarity	NPD7135	Phase 2
0.6349	Remote Similarity	NPD4401	Phase 2
0.6349	Remote Similarity	NPD4403	Phase 3
0.6344	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.634	Remote Similarity	NPD7264	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD1326	Approved
0.6338	Remote Similarity	NPD1325	Approved
0.6333	Remote Similarity	NPD6771	Discontinued
0.6332	Remote Similarity	NPD2057	Approved
0.6332	Remote Similarity	NPD2059	Approved
0.6332	Remote Similarity	NPD2058	Phase 2
0.633	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.633	Remote Similarity	NPD5806	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD7021	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6664	Approved
0.6325	Remote Similarity	NPD3265	Phase 1
0.6323	Remote Similarity	NPD4949	Discontinued
0.6318	Remote Similarity	NPD3279	Phase 2
0.6316	Remote Similarity	NPD5418	Discontinued
0.6311	Remote Similarity	NPD2882	Phase 1
0.6311	Remote Similarity	NPD7618	Phase 3
0.6311	Remote Similarity	NPD7619	Phase 3

Structure

CID77022 OpenBabel06191715412D 29 33 0 0 0 0 0 0 0 0999 V2000 1.6028 -4.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 -0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 2.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -3.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -3.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -2.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -2.3354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 2.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 1.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -1.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 26 2 0 0 0 0 12 29 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 27 1 0 0 0 0 18 24 2 3 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10431121
ChEMBL	CHEMBL124083
ZINC

Physicochemical Properties

Molecular Weight:	400.14
ALogP:	1.5811
MLogP:	3.33
XLogP:	4.075
# Rotatable Bonds:	7
Polar Surface Area:	98.64
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	29

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