NPASS Natural Product

Natural Product: NPC472168

Natural Product ID:	NPC472168
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H31NO3
Standard InCHIKey:	MPVGMCKMFSBOKQ-LJQANCHMSA-N
Standard InCHI:	InChI=1S/C23H31NO3/c1-17-22(26-2)23(27-3)21-19(15-10-16-20(21)24(17)25)14-9-5-8-13-18-11-6-4-7-12-18/h4,6-7,11-12,19H,5,8-10,13-16H2,1-3H3/t19-/m1/s1
Canonical SMILES:	COc1c2[C@H](CCCCCc3ccccc3)CCCc2n(=O)c(c1OC)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
NPO22669	Waltheria indica	Species	Malvaceae	Eukaryota	roots			PMID[25314007]

Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Cell Line	1
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	55700	nM	22290833
NPT2	Others	Unspecified		Ratio IC50	=	13.5		15387655
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	3100	nM	24328302
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	41100	nM	PubChem BioAssay data set

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 NPC472168 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	386
0.1-0.2	1709
0.2-0.3	10217
0.3-0.4	2833
0.4-0.5	11539
0.5-0.6	3406
0.6-0.7	702
0.7-0.8	94
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8095	Intermediate Similarity	NPC26850
0.8024	Intermediate Similarity	NPC26872
0.8	Intermediate Similarity	NPC312872
0.7977	Intermediate Similarity	NPC44161
0.7955	Intermediate Similarity	NPC194724
0.7907	Intermediate Similarity	NPC118511
0.7853	Intermediate Similarity	NPC304183
0.7849	Intermediate Similarity	NPC177404
0.7802	Intermediate Similarity	NPC204385
0.7619	Intermediate Similarity	NPC267928
0.7594	Intermediate Similarity	NPC133140
0.7594	Intermediate Similarity	NPC195268
0.7582	Intermediate Similarity	NPC206201
0.7582	Intermediate Similarity	NPC470474
0.7554	Intermediate Similarity	NPC42591
0.7514	Intermediate Similarity	NPC283152
0.7513	Intermediate Similarity	NPC66815
0.7459	Intermediate Similarity	NPC20249
0.7391	Intermediate Similarity	NPC474798
0.7371	Intermediate Similarity	NPC31930
0.7363	Intermediate Similarity	NPC288943
0.7347	Intermediate Similarity	NPC36229
0.7347	Intermediate Similarity	NPC476581
0.7347	Intermediate Similarity	NPC16452
0.7343	Intermediate Similarity	NPC200888
0.7337	Intermediate Similarity	NPC222592
0.7337	Intermediate Similarity	NPC168486
0.7316	Intermediate Similarity	NPC114335
0.7316	Intermediate Similarity	NPC141915
0.7316	Intermediate Similarity	NPC280964
0.7313	Intermediate Similarity	NPC232225
0.7312	Intermediate Similarity	NPC320394
0.7297	Intermediate Similarity	NPC118776
0.7282	Intermediate Similarity	NPC470586
0.7268	Intermediate Similarity	NPC4071
0.7268	Intermediate Similarity	NPC476582
0.7268	Intermediate Similarity	NPC476578
0.725	Intermediate Similarity	NPC219664
0.7249	Intermediate Similarity	NPC242928
0.7231	Intermediate Similarity	NPC477019
0.7231	Intermediate Similarity	NPC19872
0.7228	Intermediate Similarity	NPC162530
0.7196	Intermediate Similarity	NPC66083
0.7188	Intermediate Similarity	NPC79293
0.7188	Intermediate Similarity	NPC279401
0.7182	Intermediate Similarity	NPC1527
0.7178	Intermediate Similarity	NPC203168
0.7172	Intermediate Similarity	NPC470930
0.7172	Intermediate Similarity	NPC164374
0.7172	Intermediate Similarity	NPC137929
0.715	Intermediate Similarity	NPC287208
0.7143	Intermediate Similarity	NPC477888
0.7143	Intermediate Similarity	NPC234197
0.7128	Intermediate Similarity	NPC62069
0.7118	Intermediate Similarity	NPC245657
0.7104	Intermediate Similarity	NPC258773
0.71	Intermediate Similarity	NPC474595
0.7098	Intermediate Similarity	NPC475190
0.7094	Intermediate Similarity	NPC251160
0.7094	Intermediate Similarity	NPC112206
0.7094	Intermediate Similarity	NPC26679
0.7094	Intermediate Similarity	NPC202768
0.7094	Intermediate Similarity	NPC53069
0.7094	Intermediate Similarity	NPC202605
0.7094	Intermediate Similarity	NPC296482
0.7092	Intermediate Similarity	NPC18487
0.7079	Intermediate Similarity	NPC199667
0.7068	Intermediate Similarity	NPC110741
0.7059	Intermediate Similarity	NPC280853
0.7056	Intermediate Similarity	NPC11017
0.7056	Intermediate Similarity	NPC329747
0.7053	Intermediate Similarity	NPC148409
0.7039	Intermediate Similarity	NPC473513
0.7035	Intermediate Similarity	NPC470404
0.7035	Intermediate Similarity	NPC470403
0.7035	Intermediate Similarity	NPC470394
0.7035	Intermediate Similarity	NPC475774
0.703	Intermediate Similarity	NPC469589
0.703	Intermediate Similarity	NPC473181
0.703	Intermediate Similarity	NPC185782
0.7024	Intermediate Similarity	NPC235076
0.7018	Intermediate Similarity	NPC285016
0.7015	Intermediate Similarity	NPC313189
0.701	Intermediate Similarity	NPC473180
0.701	Intermediate Similarity	NPC226202
0.7005	Intermediate Similarity	NPC173080
0.7005	Intermediate Similarity	NPC100079
0.7005	Intermediate Similarity	NPC128823
0.7005	Intermediate Similarity	NPC23614
0.7	Intermediate Similarity	NPC165349
0.7	Intermediate Similarity	NPC329708
0.7	Intermediate Similarity	NPC118832
0.7	Intermediate Similarity	NPC264166
0.7	Intermediate Similarity	NPC47059
0.7	Intermediate Similarity	NPC94842
0.7	Intermediate Similarity	NPC274291
0.7	Intermediate Similarity	NPC471596
0.6995	Remote Similarity	NPC188420
0.6995	Remote Similarity	NPC290689
0.6995	Remote Similarity	NPC469390
0.6994	Remote Similarity	NPC471598
0.6985	Remote Similarity	NPC135887
0.6985	Remote Similarity	NPC199277
0.6976	Remote Similarity	NPC149471
0.6976	Remote Similarity	NPC271215
0.6976	Remote Similarity	NPC474594
0.6965	Remote Similarity	NPC470164
0.6965	Remote Similarity	NPC323345
0.6963	Remote Similarity	NPC314573
0.6963	Remote Similarity	NPC61350
0.6957	Remote Similarity	NPC476518
0.6954	Remote Similarity	NPC470395
0.6954	Remote Similarity	NPC72211
0.6947	Remote Similarity	NPC84478
0.6943	Remote Similarity	NPC3715
0.6935	Remote Similarity	NPC267423
0.6931	Remote Similarity	NPC266551
0.6927	Remote Similarity	NPC171409
0.6927	Remote Similarity	NPC94157
0.6927	Remote Similarity	NPC96405
0.6923	Remote Similarity	NPC159319
0.6919	Remote Similarity	NPC121658
0.6919	Remote Similarity	NPC14651
0.6906	Remote Similarity	NPC285635
0.6904	Remote Similarity	NPC243834
0.6904	Remote Similarity	NPC70956
0.6901	Remote Similarity	NPC471594
0.6898	Remote Similarity	NPC473182
0.6897	Remote Similarity	NPC470931
0.6895	Remote Similarity	NPC176127
0.6893	Remote Similarity	NPC469592
0.6893	Remote Similarity	NPC236668
0.6893	Remote Similarity	NPC471080
0.689	Remote Similarity	NPC46451
0.6888	Remote Similarity	NPC131017
0.6888	Remote Similarity	NPC43787
0.6888	Remote Similarity	NPC205934
0.6884	Remote Similarity	NPC329793
0.6881	Remote Similarity	NPC472111
0.6878	Remote Similarity	NPC478032
0.6872	Remote Similarity	NPC216612
0.6868	Remote Similarity	NPC315214
0.6868	Remote Similarity	NPC47298
0.6866	Remote Similarity	NPC162484
0.6866	Remote Similarity	NPC223427
0.6866	Remote Similarity	NPC245816
0.6866	Remote Similarity	NPC476138
0.6865	Remote Similarity	NPC126481
0.6863	Remote Similarity	NPC209769
0.686	Remote Similarity	NPC146976
0.6854	Remote Similarity	NPC153769
0.6853	Remote Similarity	NPC473053
0.6853	Remote Similarity	NPC70259
0.685	Remote Similarity	NPC476044
0.6847	Remote Similarity	NPC135549
0.6847	Remote Similarity	NPC193777
0.6842	Remote Similarity	NPC473822
0.6832	Remote Similarity	NPC285558
0.6831	Remote Similarity	NPC32028
0.6831	Remote Similarity	NPC263439
0.6827	Remote Similarity	NPC470799
0.6827	Remote Similarity	NPC8022
0.682	Remote Similarity	NPC141053
0.6818	Remote Similarity	NPC474188
0.6814	Remote Similarity	NPC475910
0.681	Remote Similarity	NPC473179
0.6809	Remote Similarity	NPC134586
0.6809	Remote Similarity	NPC473432
0.6792	Remote Similarity	NPC118121
0.6792	Remote Similarity	NPC122463
0.6792	Remote Similarity	NPC280272
0.6791	Remote Similarity	NPC314954
0.6791	Remote Similarity	NPC476997
0.6782	Remote Similarity	NPC469440
0.678	Remote Similarity	NPC201697
0.678	Remote Similarity	NPC257142
0.6774	Remote Similarity	NPC101543
0.6772	Remote Similarity	NPC211997
0.6771	Remote Similarity	NPC284559
0.6766	Remote Similarity	NPC98685
0.6762	Remote Similarity	NPC469594
0.6762	Remote Similarity	NPC204446
0.676	Remote Similarity	NPC284348
0.6759	Remote Similarity	NPC476998
0.6759	Remote Similarity	NPC476996
0.6754	Remote Similarity	NPC161887
0.6754	Remote Similarity	NPC219963
0.6751	Remote Similarity	NPC230403
0.6751	Remote Similarity	NPC289786
0.6748	Remote Similarity	NPC471304
0.6746	Remote Similarity	NPC274982
0.6734	Remote Similarity	NPC224928
0.6733	Remote Similarity	NPC291535
0.6733	Remote Similarity	NPC475112
0.6733	Remote Similarity	NPC475085
0.6731	Remote Similarity	NPC478074
0.6728	Remote Similarity	NPC476999
0.6727	Remote Similarity	NPC473183
0.6723	Remote Similarity	NPC161292
0.6716	Remote Similarity	NPC315957

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472168 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	691
0.2-0.3	1031
0.3-0.4	954
0.4-0.5	3005
0.5-0.6	2589
0.6-0.7	587
0.7-0.8	55
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8068	Intermediate Similarity	NPD3920	Phase 2
0.7802	Intermediate Similarity	NPD5256	Discontinued
0.7692	Intermediate Similarity	NPD5083	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD4927	Discontinued
0.7594	Intermediate Similarity	NPD3924	Approved
0.7594	Intermediate Similarity	NPD3921	Approved
0.7594	Intermediate Similarity	NPD3923	Approved
0.7594	Intermediate Similarity	NPD3922	Approved
0.7566	Intermediate Similarity	NPD6550	Discontinued
0.7513	Intermediate Similarity	NPD6590	Discontinued
0.743	Intermediate Similarity	NPD4724	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD5512	Phase 3
0.7382	Intermediate Similarity	NPD3477	Phase 2
0.7382	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD6159	Phase 2
0.7316	Intermediate Similarity	NPD6569	Phase 2
0.7287	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4889	Approved
0.7263	Intermediate Similarity	NPD2334	Discontinued
0.7236	Intermediate Similarity	NPD5658	Approved
0.7232	Intermediate Similarity	NPD6060	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD4204	Approved
0.7204	Intermediate Similarity	NPD4203	Approved
0.7186	Intermediate Similarity	NPD5429	Discontinued
0.7182	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD2582	Approved
0.7175	Intermediate Similarity	NPD2581	Approved
0.7165	Intermediate Similarity	NPD6988	Phase 1
0.715	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4372	Phase 1
0.7129	Intermediate Similarity	NPD4502	Phase 2
0.7112	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD5903	Approved
0.7108	Intermediate Similarity	NPD5902	Approved
0.7105	Intermediate Similarity	NPD1033	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1034	Phase 3
0.7094	Intermediate Similarity	NPD3815	Phase 1
0.7094	Intermediate Similarity	NPD3816	Phase 1
0.705	Intermediate Similarity	NPD3003	Approved
0.7035	Intermediate Similarity	NPD3525	Discontinued
0.7021	Intermediate Similarity	NPD3386	Phase 2
0.7015	Intermediate Similarity	NPD7222	Phase 2
0.7011	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4548	Discontinued
0.7	Intermediate Similarity	NPD4036	Approved
0.7	Intermediate Similarity	NPD4037	Approved
0.7	Intermediate Similarity	NPD4122	Approved
0.7	Intermediate Similarity	NPD4039	Approved
0.7	Intermediate Similarity	NPD4035	Approved
0.7	Intermediate Similarity	NPD4033	Approved
0.7	Intermediate Similarity	NPD32	Approved
0.7	Intermediate Similarity	NPD31	Approved
0.7	Intermediate Similarity	NPD4034	Approved
0.7	Intermediate Similarity	NPD4038	Approved
0.6986	Remote Similarity	NPD6298	Discontinued
0.6985	Remote Similarity	NPD6208	Discontinued
0.698	Remote Similarity	NPD5863	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD5530	Phase 1
0.6961	Remote Similarity	NPD7468	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.695	Remote Similarity	NPD6991	Approved
0.6938	Remote Similarity	NPD5930	Phase 3
0.6935	Remote Similarity	NPD1923	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6227	Discontinued
0.6904	Remote Similarity	NPD6769	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD4899	Clinical (unspecified phase)
0.69	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7671	Approved
0.6897	Remote Similarity	NPD7672	Approved
0.689	Remote Similarity	NPD3763	Approved
0.6885	Remote Similarity	NPD2782	Approved
0.6885	Remote Similarity	NPD2780	Approved
0.6884	Remote Similarity	NPD6219	Discontinued
0.6881	Remote Similarity	NPD3842	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD6150	Discontinued
0.6878	Remote Similarity	NPD4131	Phase 3
0.6875	Remote Similarity	NPD4920	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2917	Approved
0.6875	Remote Similarity	NPD4919	Phase 3
0.6875	Remote Similarity	NPD4921	Phase 3
0.6875	Remote Similarity	NPD3440	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD1684	Approved
0.6868	Remote Similarity	NPD1685	Approved
0.6862	Remote Similarity	NPD1032	Phase 2
0.6856	Remote Similarity	NPD2410	Phase 2
0.6847	Remote Similarity	NPD7453	Approved
0.6847	Remote Similarity	NPD7452	Approved
0.6834	Remote Similarity	NPD1768	Approved
0.6832	Remote Similarity	NPD4795	Phase 2
0.6829	Remote Similarity	NPD5420	Discontinued
0.6818	Remote Similarity	NPD1229	Phase 2
0.6813	Remote Similarity	NPD9705	Discontinued
0.6813	Remote Similarity	NPD112	Approved
0.6811	Remote Similarity	NPD2781	Approved
0.6809	Remote Similarity	NPD4354	Approved
0.6806	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3395	Approved
0.6802	Remote Similarity	NPD4418	Discontinued
0.6802	Remote Similarity	NPD3810	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3396	Approved
0.6796	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD5416	Discontinued
0.6792	Remote Similarity	NPD2285	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD4429	Discontinued
0.676	Remote Similarity	NPD6158	Phase 2
0.676	Remote Similarity	NPD6476	Clinical (unspecified phase)
0.676	Remote Similarity	NPD9706	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD5255	Approved
0.675	Remote Similarity	NPD2177	Approved
0.675	Remote Similarity	NPD2778	Approved
0.675	Remote Similarity	NPD2175	Phase 3
0.675	Remote Similarity	NPD2176	Approved
0.675	Remote Similarity	NPD5999	Phase 2
0.6744	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD6494	Phase 2
0.6738	Remote Similarity	NPD4083	Discontinued
0.6735	Remote Similarity	NPD4148	Approved
0.6734	Remote Similarity	NPD1622	Discontinued
0.6733	Remote Similarity	NPD5669	Clinical (unspecified phase)
0.673	Remote Similarity	NPD7194	Discontinued
0.6721	Remote Similarity	NPD1418	Phase 2
0.6717	Remote Similarity	NPD6251	Discontinued
0.6716	Remote Similarity	NPD1739	Approved
0.6716	Remote Similarity	NPD1740	Approved
0.6716	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD5067	Phase 2
0.6715	Remote Similarity	NPD5066	Phase 2
0.6715	Remote Similarity	NPD6220	Phase 3
0.6714	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD1856	Discontinued
0.6702	Remote Similarity	NPD2077	Approved
0.6702	Remote Similarity	NPD2076	Approved
0.6701	Remote Similarity	NPD3039	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD6140	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD7675	Phase 3
0.6698	Remote Similarity	NPD7676	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD5640	Discontinued
0.6698	Remote Similarity	NPD7674	Phase 3
0.6684	Remote Similarity	NPD7474	Suspended
0.6684	Remote Similarity	NPD8063	Discontinued
0.6684	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD4071	Approved
0.6684	Remote Similarity	NPD4072	Approved
0.6683	Remote Similarity	NPD7069	Discontinued
0.6683	Remote Similarity	NPD5866	Approved
0.6682	Remote Similarity	NPD6985	Discontinued
0.6682	Remote Similarity	NPD7395	Discontinued
0.6667	Remote Similarity	NPD4881	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2882	Phase 1
0.6667	Remote Similarity	NPD1038	Approved
0.6667	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD3875	Discontinued
0.6651	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.665	Remote Similarity	NPD2779	Approved
0.6649	Remote Similarity	NPD1503	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4305	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6063	Approved
0.662	Remote Similarity	NPD7426	Phase 1
0.6619	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD4375	Approved
0.6614	Remote Similarity	NPD7418	Discontinued
0.6612	Remote Similarity	NPD9382	Approved
0.6612	Remote Similarity	NPD9383	Approved
0.6606	Remote Similarity	NPD5022	Discontinued
0.6604	Remote Similarity	NPD6568	Discontinued
0.6604	Remote Similarity	NPD5632	Approved
0.6602	Remote Similarity	NPD6290	Phase 2
0.6602	Remote Similarity	NPD1392	Approved
0.6601	Remote Similarity	NPD6592	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD6642	Approved
0.6597	Remote Similarity	NPD6641	Approved
0.6596	Remote Similarity	NPD565	Phase 2
0.6591	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.659	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2081	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD1166	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD9695	Approved
0.6583	Remote Similarity	NPD4551	Phase 2
0.6583	Remote Similarity	NPD6361	Phase 2
0.6582	Remote Similarity	NPD2383	Phase 1
0.6582	Remote Similarity	NPD2749	Discontinued
0.6578	Remote Similarity	NPD4554	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD3925	Approved
0.6573	Remote Similarity	NPD1305	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD6974	Phase 3
0.657	Remote Similarity	NPD7467	Discontinued

Structure

NPC472168 OpenBabel07101718322D 27 29 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 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 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 19 14 1 6 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3342755
ZINC

Physicochemical Properties

Molecular Weight:	369.23
ALogP:	-0.3163
MLogP:	3.55
XLogP:	8.231
# Rotatable Bonds:	11
Polar Surface Area:	43.92
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	27

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