NPASS Natural Product

Natural Product: NPC176586

Natural Product ID:	NPC176586
Common Name:	(3S,4S)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(3,4,5-Trimethoxyphenyl)Methyl]Oxolan-2-One
IUPAC Name:	(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Synonyms:
Molecular Formula:	C22H24O7
Standard InCHIKey:	GMLDZDDTZKXJLU-CVEARBPZSA-N
Standard InCHI:	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m1/s1
Canonical SMILES:	COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28099	Epimedium cremeum	Species	Berberidaceae	Eukaryota	UNPD*
NPO28419	Tribolium confusum	Species	Tenebrionidae	Eukaryota	UNPD*
NPO27987	Clavelina cylindrica	Species	Clavelinidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	1
MIC	2

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT561	Organism	Tetrahymena pyriformis	Tetrahymena pyriformis	MIC	>	20	ug/ml	1992152
NPT91	Cell Line	KB	Homo sapiens	ED50	=	5.2	ug/ml	1992152
NPT561	Organism	Tetrahymena pyriformis	Tetrahymena pyriformis	MIC	<	20	ug/ml	1992152

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 NPC176586 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	254
0.1-0.2	1107
0.2-0.3	2062
0.3-0.4	5278
0.4-0.5	8016
0.5-0.6	2876
0.6-0.7	5560
0.7-0.8	5132
0.8-0.85	380
0.85-0.9	161
0.9-0.95	45
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC210354
0.9853	High Similarity	NPC177644
0.9853	High Similarity	NPC191158
0.9852	High Similarity	NPC151423
0.9852	High Similarity	NPC40237
0.9708	High Similarity	NPC92693
0.9708	High Similarity	NPC475000
0.9708	High Similarity	NPC218841
0.9635	High Similarity	NPC474288
0.9568	High Similarity	NPC193779
0.9552	High Similarity	NPC211386
0.9504	High Similarity	NPC145569
0.9504	High Similarity	NPC216223
0.95	High Similarity	NPC104024
0.95	High Similarity	NPC80230
0.95	High Similarity	NPC101755
0.95	High Similarity	NPC65574
0.95	High Similarity	NPC304687
0.9407	High Similarity	NPC72796
0.9407	High Similarity	NPC44245
0.9403	High Similarity	NPC205915
0.9366	High Similarity	NPC293757
0.9366	High Similarity	NPC177476
0.9366	High Similarity	NPC262455
0.9366	High Similarity	NPC477695
0.9366	High Similarity	NPC474965
0.9366	High Similarity	NPC668
0.9366	High Similarity	NPC477698
0.9366	High Similarity	NPC174512
0.9357	High Similarity	NPC474158
0.9338	High Similarity	NPC11453
0.9306	High Similarity	NPC56184
0.9301	High Similarity	NPC149505
0.9254	High Similarity	NPC192255
0.9236	High Similarity	NPC477700
0.9236	High Similarity	NPC13985
0.9236	High Similarity	NPC210642
0.9236	High Similarity	NPC303519
0.9236	High Similarity	NPC164082
0.9197	High Similarity	NPC143895
0.9191	High Similarity	NPC19890
0.9191	High Similarity	NPC110958
0.9172	High Similarity	NPC477699
0.9161	High Similarity	NPC262804
0.9161	High Similarity	NPC40654
0.9118	High Similarity	NPC266848
0.9118	High Similarity	NPC136750
0.9103	High Similarity	NPC32079
0.9103	High Similarity	NPC474975
0.9078	High Similarity	NPC273657
0.9078	High Similarity	NPC106920
0.9058	High Similarity	NPC209229
0.9048	High Similarity	NPC348849
0.9048	High Similarity	NPC103197
0.9048	High Similarity	NPC273578
0.9048	High Similarity	NPC30009
0.9048	High Similarity	NPC136757
0.9048	High Similarity	NPC178195
0.9044	High Similarity	NPC65183
0.9044	High Similarity	NPC72046
0.9044	High Similarity	NPC261812
0.9021	High Similarity	NPC3982
0.9007	High Similarity	NPC287124
0.8986	High Similarity	NPC189474
0.8955	High Similarity	NPC223807
0.8944	High Similarity	NPC477696
0.8944	High Similarity	NPC470811
0.8944	High Similarity	NPC477697
0.8936	High Similarity	NPC282291
0.8936	High Similarity	NPC166137
0.8926	High Similarity	NPC237946
0.8926	High Similarity	NPC32373
0.8921	High Similarity	NPC102260
0.8921	High Similarity	NPC230968
0.8913	High Similarity	NPC31530
0.8881	High Similarity	NPC141569
0.8881	High Similarity	NPC18211
0.8881	High Similarity	NPC166884
0.8881	High Similarity	NPC477701
0.8874	High Similarity	NPC96593
0.8874	High Similarity	NPC470637
0.8867	High Similarity	NPC163527
0.8867	High Similarity	NPC181168
0.8867	High Similarity	NPC207584
0.8867	High Similarity	NPC115281
0.8867	High Similarity	NPC19947
0.8859	High Similarity	NPC234730
0.8857	High Similarity	NPC185908
0.8857	High Similarity	NPC14022
0.8849	High Similarity	NPC148893
0.8849	High Similarity	NPC49235
0.8849	High Similarity	NPC25333
0.8836	High Similarity	NPC125570
0.8824	High Similarity	NPC476748
0.8819	High Similarity	NPC477702
0.8816	High Similarity	NPC288149
0.8803	High Similarity	NPC162851
0.8803	High Similarity	NPC218092
0.8803	High Similarity	NPC246474
0.8786	High Similarity	NPC121651
0.8776	High Similarity	NPC475170
0.8768	High Similarity	NPC7744
0.8759	High Similarity	NPC87295
0.8759	High Similarity	NPC321696
0.8759	High Similarity	NPC321958
0.8759	High Similarity	NPC212890
0.875	High Similarity	NPC119910
0.875	High Similarity	NPC165128
0.875	High Similarity	NPC268718
0.875	High Similarity	NPC143092
0.875	High Similarity	NPC474036
0.875	High Similarity	NPC222127
0.875	High Similarity	NPC226862
0.875	High Similarity	NPC150943
0.875	High Similarity	NPC158471
0.875	High Similarity	NPC57119
0.875	High Similarity	NPC91634
0.875	High Similarity	NPC15743
0.875	High Similarity	NPC82862
0.8725	High Similarity	NPC473236
0.8725	High Similarity	NPC245948
0.8725	High Similarity	NPC308555
0.8723	High Similarity	NPC283949
0.8714	High Similarity	NPC150534
0.8707	High Similarity	NPC85141
0.8705	High Similarity	NPC196937
0.8696	High Similarity	NPC82111
0.8696	High Similarity	NPC227160
0.8693	High Similarity	NPC191352
0.8693	High Similarity	NPC100465
0.8693	High Similarity	NPC209411
0.8693	High Similarity	NPC115624
0.8693	High Similarity	NPC258322
0.8693	High Similarity	NPC239890
0.8693	High Similarity	NPC152424
0.869	High Similarity	NPC223185
0.869	High Similarity	NPC327651
0.869	High Similarity	NPC318286
0.8684	High Similarity	NPC474043
0.8681	High Similarity	NPC218510
0.8681	High Similarity	NPC76415
0.8676	High Similarity	NPC473093
0.8676	High Similarity	NPC8050
0.8676	High Similarity	NPC473092
0.8675	High Similarity	NPC473900
0.8671	High Similarity	NPC312199
0.8662	High Similarity	NPC113550
0.8658	High Similarity	NPC104353
0.8649	High Similarity	NPC158635
0.8649	High Similarity	NPC229882
0.8639	High Similarity	NPC304821
0.8636	High Similarity	NPC76687
0.8636	High Similarity	NPC61141
0.8623	High Similarity	NPC233224
0.8623	High Similarity	NPC271208
0.8621	High Similarity	NPC326144
0.8621	High Similarity	NPC27159
0.8613	High Similarity	NPC281864
0.8613	High Similarity	NPC54321
0.8613	High Similarity	NPC328682
0.8611	High Similarity	NPC253481
0.8611	High Similarity	NPC472562
0.8611	High Similarity	NPC31751
0.8611	High Similarity	NPC46180
0.8611	High Similarity	NPC253722
0.8611	High Similarity	NPC80326
0.8611	High Similarity	NPC52664
0.8609	High Similarity	NPC254163
0.8609	High Similarity	NPC186316
0.8603	High Similarity	NPC285725
0.8603	High Similarity	NPC112571
0.8603	High Similarity	NPC50683
0.8601	High Similarity	NPC56091
0.8601	High Similarity	NPC177868
0.8601	High Similarity	NPC226547
0.8601	High Similarity	NPC103448
0.8601	High Similarity	NPC46591
0.8601	High Similarity	NPC216434
0.86	High Similarity	NPC474514
0.8592	High Similarity	NPC166184
0.8591	High Similarity	NPC163002
0.8581	High Similarity	NPC472567
0.8581	High Similarity	NPC116759
0.8581	High Similarity	NPC14294
0.8571	High Similarity	NPC153620
0.8571	High Similarity	NPC1474
0.8571	High Similarity	NPC25496
0.8571	High Similarity	NPC24257
0.8562	High Similarity	NPC325122
0.8553	High Similarity	NPC115123
0.8553	High Similarity	NPC478055
0.8553	High Similarity	NPC301897
0.8553	High Similarity	NPC477380
0.8553	High Similarity	NPC239113
0.8552	High Similarity	NPC255566
0.8552	High Similarity	NPC298317
0.8542	High Similarity	NPC300798
0.8542	High Similarity	NPC58137
0.8542	High Similarity	NPC100675
0.8542	High Similarity	NPC51681

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC176586 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	257
0.1-0.2	854
0.2-0.3	1413
0.3-0.4	2608
0.4-0.5	2081
0.5-0.6	1204
0.6-0.7	581
0.7-0.8	150
0.8-0.85	6
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8926	High Similarity	NPD4965	Approved
0.8926	High Similarity	NPD4967	Phase 2
0.8926	High Similarity	NPD4966	Approved
0.8808	High Similarity	NPD6234	Discontinued
0.8725	High Similarity	NPD37	Approved
0.8639	High Similarity	NPD6980	Clinical (unspecified phase)
0.8571	High Similarity	NPD7199	Phase 2
0.8462	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD7228	Approved
0.821	Intermediate Similarity	NPD7240	Approved
0.8102	Intermediate Similarity	NPD3705	Approved
0.8061	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD5283	Phase 1
0.7812	Intermediate Similarity	NPD5494	Approved
0.7778	Intermediate Similarity	NPD3027	Phase 3
0.7748	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD4110	Phase 3
0.7744	Intermediate Similarity	NPD3818	Discontinued
0.7698	Intermediate Similarity	NPD17	Approved
0.7673	Intermediate Similarity	NPD3817	Phase 2
0.7669	Intermediate Similarity	NPD5242	Approved
0.766	Intermediate Similarity	NPD2981	Phase 2
0.7625	Intermediate Similarity	NPD3882	Suspended
0.7606	Intermediate Similarity	NPD2983	Phase 2
0.7606	Intermediate Similarity	NPD2982	Phase 2
0.76	Intermediate Similarity	NPD2438	Suspended
0.7588	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6355	Discontinued
0.7535	Intermediate Similarity	NPD1608	Approved
0.7532	Intermediate Similarity	NPD7028	Phase 2
0.7531	Intermediate Similarity	NPD919	Approved
0.7517	Intermediate Similarity	NPD3018	Phase 2
0.7516	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD2979	Phase 3
0.7482	Intermediate Similarity	NPD5536	Phase 2
0.747	Intermediate Similarity	NPD7473	Discontinued
0.7465	Intermediate Similarity	NPD1281	Approved
0.7455	Intermediate Similarity	NPD3926	Phase 2
0.7453	Intermediate Similarity	NPD5353	Approved
0.745	Intermediate Similarity	NPD1933	Approved
0.7444	Intermediate Similarity	NPD7680	Approved
0.744	Intermediate Similarity	NPD7074	Phase 3
0.7438	Intermediate Similarity	NPD1934	Approved
0.7417	Intermediate Similarity	NPD3748	Approved
0.7412	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7229	Phase 3
0.7391	Intermediate Similarity	NPD2801	Approved
0.7389	Intermediate Similarity	NPD5006	Approved
0.7389	Intermediate Similarity	NPD5005	Approved
0.7381	Intermediate Similarity	NPD5844	Phase 1
0.7381	Intermediate Similarity	NPD7054	Approved
0.7376	Intermediate Similarity	NPD5585	Approved
0.7375	Intermediate Similarity	NPD6385	Approved
0.7375	Intermediate Similarity	NPD6386	Approved
0.7372	Intermediate Similarity	NPD6799	Approved
0.7355	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD7685	Pre-registration
0.7337	Intermediate Similarity	NPD7472	Approved
0.7333	Intermediate Similarity	NPD230	Phase 1
0.7312	Intermediate Similarity	NPD6599	Discontinued
0.731	Intermediate Similarity	NPD1283	Approved
0.7296	Intermediate Similarity	NPD1653	Approved
0.729	Intermediate Similarity	NPD4628	Phase 3
0.7284	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD7819	Suspended
0.7278	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1613	Approved
0.7267	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD4420	Approved
0.7261	Intermediate Similarity	NPD4357	Discontinued
0.7255	Intermediate Similarity	NPD2531	Phase 2
0.7255	Intermediate Similarity	NPD2796	Approved
0.7254	Intermediate Similarity	NPD1357	Approved
0.7254	Intermediate Similarity	NPD1651	Approved
0.7251	Intermediate Similarity	NPD6559	Discontinued
0.7248	Intermediate Similarity	NPD6798	Discontinued
0.723	Intermediate Similarity	NPD4908	Phase 1
0.723	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD1247	Approved
0.7215	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD2533	Approved
0.7215	Intermediate Similarity	NPD3146	Approved
0.7215	Intermediate Similarity	NPD2532	Approved
0.7215	Intermediate Similarity	NPD2534	Approved
0.7209	Intermediate Similarity	NPD7808	Phase 3
0.7208	Intermediate Similarity	NPD7266	Discontinued
0.72	Intermediate Similarity	NPD8032	Phase 2
0.72	Intermediate Similarity	NPD6233	Phase 2
0.7197	Intermediate Similarity	NPD7124	Phase 2
0.7193	Intermediate Similarity	NPD6797	Phase 2
0.7181	Intermediate Similarity	NPD7095	Approved
0.7179	Intermediate Similarity	NPD3750	Approved
0.7179	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD8455	Phase 2
0.7178	Intermediate Similarity	NPD1465	Phase 2
0.7162	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7151	Intermediate Similarity	NPD7251	Discontinued
0.7143	Intermediate Similarity	NPD3266	Approved
0.7143	Intermediate Similarity	NPD2797	Approved
0.7143	Intermediate Similarity	NPD3267	Approved
0.7134	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6190	Approved
0.7133	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1296	Phase 2
0.7126	Intermediate Similarity	NPD8127	Discontinued
0.7125	Intermediate Similarity	NPD920	Approved
0.7123	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD4359	Approved
0.7122	Intermediate Similarity	NPD5535	Approved
0.7103	Intermediate Similarity	NPD1610	Phase 2
0.7101	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6166	Phase 2
0.7097	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6002	Phase 3
0.7097	Intermediate Similarity	NPD6004	Phase 3
0.7097	Intermediate Similarity	NPD6005	Phase 3
0.7097	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4062	Phase 3
0.7083	Intermediate Similarity	NPD3787	Discontinued
0.7079	Intermediate Similarity	NPD7296	Approved
0.7069	Intermediate Similarity	NPD7280	Phase 3
0.7069	Intermediate Similarity	NPD7281	Phase 3
0.7063	Intermediate Similarity	NPD1894	Discontinued
0.7055	Intermediate Similarity	NPD6873	Phase 2
0.7051	Intermediate Similarity	NPD5958	Discontinued
0.7048	Intermediate Similarity	NPD7075	Discontinued
0.7044	Intermediate Similarity	NPD1511	Approved
0.7037	Intermediate Similarity	NPD7827	Phase 1
0.7037	Intermediate Similarity	NPD7458	Discontinued
0.7037	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD3847	Discontinued
0.7032	Intermediate Similarity	NPD3539	Phase 1
0.7032	Intermediate Similarity	NPD2935	Discontinued
0.7032	Intermediate Similarity	NPD6099	Approved
0.7032	Intermediate Similarity	NPD6100	Approved
0.703	Intermediate Similarity	NPD5402	Approved
0.702	Intermediate Similarity	NPD3764	Approved
0.702	Intermediate Similarity	NPD3268	Approved
0.7014	Intermediate Similarity	NPD5691	Approved
0.7013	Intermediate Similarity	NPD6111	Discontinued
0.7013	Intermediate Similarity	NPD7097	Phase 1
0.7012	Intermediate Similarity	NPD6801	Discontinued
0.7012	Intermediate Similarity	NPD3384	Approved
0.7012	Intermediate Similarity	NPD3383	Approved
0.7012	Intermediate Similarity	NPD3382	Approved
0.7007	Intermediate Similarity	NPD1358	Approved
0.7006	Intermediate Similarity	NPD1243	Approved
0.7006	Intermediate Similarity	NPD6674	Discontinued
0.7	Intermediate Similarity	NPD6832	Phase 2
0.7	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD447	Suspended
0.6988	Remote Similarity	NPD7768	Phase 2
0.6988	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1375	Discontinued
0.6987	Remote Similarity	NPD3540	Phase 1
0.6981	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4210	Discontinued
0.6968	Remote Similarity	NPD1510	Phase 2
0.6968	Remote Similarity	NPD7033	Discontinued
0.6968	Remote Similarity	NPD2799	Discontinued
0.6966	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1876	Approved
0.6957	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1512	Approved
0.6951	Remote Similarity	NPD7411	Suspended
0.6948	Remote Similarity	NPD6653	Approved
0.6946	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6971	Discontinued
0.6943	Remote Similarity	NPD4534	Discontinued
0.6934	Remote Similarity	NPD3134	Approved
0.6928	Remote Similarity	NPD1240	Approved
0.6923	Remote Similarity	NPD1551	Phase 2
0.6914	Remote Similarity	NPD5403	Approved
0.6908	Remote Similarity	NPD5110	Phase 2
0.6908	Remote Similarity	NPD5109	Approved
0.6908	Remote Similarity	NPD5111	Phase 2
0.6899	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD5401	Approved
0.6894	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.689	Remote Similarity	NPD4380	Phase 2
0.6883	Remote Similarity	NPD4622	Approved
0.6883	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD4618	Approved
0.6882	Remote Similarity	NPD7315	Approved
0.6879	Remote Similarity	NPD5762	Approved
0.6879	Remote Similarity	NPD1550	Clinical (unspecified phase)

Structure

CID176586 OpenBabel06191715552D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.7748 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -3.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -3.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -4.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -3.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 -5.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 0.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 6 1 6 0 0 0 15 16 1 0 0 0 0 16 7 1 1 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10476098
ChEMBL	CHEMBL2021357
ZINC

Physicochemical Properties

Molecular Weight:	400.15
ALogP:	-0.346
MLogP:	3.11
XLogP:	2.936
# Rotatable Bonds:	10
Polar Surface Area:	72.45
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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