NPASS Natural Product

Natural Product: NPC470624

Natural Product ID:	NPC470624
Common Name:	Rel-Magnosalicin
IUPAC Name:	(2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane
Synonyms:	Rel-Magnosalicin
Molecular Formula:	C24H32O7
Standard InCHIKey:	XCWBENSTFQIQNV-LHEXPUQLSA-N
Standard InCHI:	InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1
Canonical SMILES:	COc1cc(OC)c(cc1[C@H]1O[C@@H]([C@H]([C@H]1C)c1cc(OC)c(cc1OC)OC)C)OC
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
NPO5681	Acorus gramineus	Species	Acoraceae	Eukaryota	Rhizomes			PMID[22951040]
NPO8666	Acorus tatarinowii	Species	Acoraceae	Eukaryota				PMID[26305406]

Biological Activity

Activity Type	# Activity
IC50	6
Others	1

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	11290	nM	21106458
NPT34	Cell Line	BV-2	Mus musculus	Activity	=	100.6	%	21712146
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	26370	nM	10654414
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	>	30000	nM	21051535
NPT81	Cell Line	A549	Homo sapiens	IC50	>	30000	nM	17480098
NPT34	Cell Line	BV-2	Mus musculus	IC50	=	59880	nM	7119809
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	21435874

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 NPC470624 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	353
0.1-0.2	1106
0.2-0.3	2585
0.3-0.4	7042
0.4-0.5	6453
0.5-0.6	2696
0.6-0.7	6154
0.7-0.8	3404
0.8-0.85	688
0.85-0.9	350
0.9-0.95	50
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC237169
0.9675	High Similarity	NPC88297
0.9675	High Similarity	NPC9891
0.9675	High Similarity	NPC186845
0.9531	High Similarity	NPC474478
0.9516	High Similarity	NPC112571
0.9516	High Similarity	NPC50683
0.9516	High Similarity	NPC285725
0.944	High Similarity	NPC473092
0.944	High Similarity	NPC202904
0.944	High Similarity	NPC189248
0.944	High Similarity	NPC473093
0.944	High Similarity	NPC8050
0.9375	High Similarity	NPC475856
0.9365	High Similarity	NPC82862
0.9365	High Similarity	NPC328682
0.9365	High Similarity	NPC54321
0.9365	High Similarity	NPC281864
0.9365	High Similarity	NPC222127
0.9297	High Similarity	NPC141493
0.9297	High Similarity	NPC184928
0.9173	High Similarity	NPC160283
0.9173	High Similarity	NPC254759
0.9173	High Similarity	NPC27495
0.9113	High Similarity	NPC65933
0.9113	High Similarity	NPC477886
0.9113	High Similarity	NPC312713
0.9113	High Similarity	NPC126935
0.9113	High Similarity	NPC172676
0.9113	High Similarity	NPC57268
0.9113	High Similarity	NPC216929
0.9104	High Similarity	NPC311530
0.9104	High Similarity	NPC247291
0.9098	High Similarity	NPC292882
0.9091	High Similarity	NPC78047
0.9077	High Similarity	NPC72046
0.9077	High Similarity	NPC261812
0.9077	High Similarity	NPC204215
0.9077	High Similarity	NPC65183
0.9077	High Similarity	NPC175067
0.907	High Similarity	NPC192687
0.907	High Similarity	NPC224157
0.9062	High Similarity	NPC149008
0.9062	High Similarity	NPC283114
0.9062	High Similarity	NPC207702
0.9062	High Similarity	NPC31707
0.9048	High Similarity	NPC34902
0.9048	High Similarity	NPC121783
0.9048	High Similarity	NPC18449
0.9044	High Similarity	NPC63879
0.9037	High Similarity	NPC472562
0.9037	High Similarity	NPC80326
0.9037	High Similarity	NPC107161
0.9023	High Similarity	NPC477938
0.9008	High Similarity	NPC136750
0.9008	High Similarity	NPC158331
0.9008	High Similarity	NPC266848
0.9008	High Similarity	NPC1474
0.8992	High Similarity	NPC190144
0.8984	High Similarity	NPC98745
0.8984	High Similarity	NPC242032
0.8971	High Similarity	NPC47633
0.8971	High Similarity	NPC102044
0.8971	High Similarity	NPC85264
0.8971	High Similarity	NPC477616
0.8963	High Similarity	NPC58137
0.8963	High Similarity	NPC300798
0.8955	High Similarity	NPC471388
0.8947	High Similarity	NPC197166
0.8947	High Similarity	NPC173660
0.8939	High Similarity	NPC31530
0.8939	High Similarity	NPC244983
0.8939	High Similarity	NPC326095
0.8939	High Similarity	NPC287745
0.8931	High Similarity	NPC6451
0.8931	High Similarity	NPC7744
0.8906	High Similarity	NPC206882
0.8905	High Similarity	NPC45257
0.8905	High Similarity	NPC12641
0.8905	High Similarity	NPC93323
0.8905	High Similarity	NPC280092
0.8897	High Similarity	NPC174522
0.8889	High Similarity	NPC309124
0.8889	High Similarity	NPC216434
0.8889	High Similarity	NPC184797
0.8889	High Similarity	NPC103448
0.8889	High Similarity	NPC261661
0.8881	High Similarity	NPC865
0.8872	High Similarity	NPC236522
0.8872	High Similarity	NPC195022
0.8872	High Similarity	NPC99572
0.8872	High Similarity	NPC134968
0.8872	High Similarity	NPC24490
0.8872	High Similarity	NPC49235
0.8872	High Similarity	NPC25333
0.8872	High Similarity	NPC165155
0.8872	High Similarity	NPC34103
0.8872	High Similarity	NPC141765
0.8872	High Similarity	NPC148893
0.8872	High Similarity	NPC126409
0.8872	High Similarity	NPC189474
0.8871	High Similarity	NPC254625
0.8871	High Similarity	NPC475961
0.8871	High Similarity	NPC308217
0.8855	High Similarity	NPC12275
0.8855	High Similarity	NPC192255
0.8855	High Similarity	NPC232275
0.8855	High Similarity	NPC474356
0.8855	High Similarity	NPC45715
0.8841	High Similarity	NPC205316
0.8832	High Similarity	NPC474808
0.8824	High Similarity	NPC87725
0.8824	High Similarity	NPC471389
0.8824	High Similarity	NPC263261
0.8824	High Similarity	NPC312199
0.8815	High Similarity	NPC127218
0.8815	High Similarity	NPC30951
0.8815	High Similarity	NPC236306
0.8815	High Similarity	NPC25966
0.8815	High Similarity	NPC319647
0.8815	High Similarity	NPC473739
0.8815	High Similarity	NPC471183
0.8815	High Similarity	NPC6369
0.8815	High Similarity	NPC9068
0.8815	High Similarity	NPC245207
0.8815	High Similarity	NPC232164
0.8806	High Similarity	NPC121651
0.8806	High Similarity	NPC472336
0.8806	High Similarity	NPC143895
0.8806	High Similarity	NPC472334
0.8797	High Similarity	NPC185680
0.8797	High Similarity	NPC256776
0.8797	High Similarity	NPC16485
0.8797	High Similarity	NPC145722
0.879	High Similarity	NPC474612
0.8788	High Similarity	NPC102256
0.8788	High Similarity	NPC230219
0.8779	High Similarity	NPC311680
0.8779	High Similarity	NPC476399
0.8779	High Similarity	NPC299221
0.8779	High Similarity	NPC234488
0.8779	High Similarity	NPC51840
0.8769	High Similarity	NPC470084
0.8768	High Similarity	NPC326144
0.8759	High Similarity	NPC474295
0.875	High Similarity	NPC259519
0.875	High Similarity	NPC284464
0.875	High Similarity	NPC256015
0.875	High Similarity	NPC294156
0.8741	High Similarity	NPC474282
0.8741	High Similarity	NPC103976
0.8741	High Similarity	NPC107551
0.8741	High Similarity	NPC102904
0.8741	High Similarity	NPC176051
0.8741	High Similarity	NPC276490
0.8741	High Similarity	NPC196420
0.8741	High Similarity	NPC326797
0.8731	High Similarity	NPC472337
0.873	High Similarity	NPC472596
0.8722	High Similarity	NPC263064
0.8722	High Similarity	NPC196937
0.8722	High Similarity	NPC26394
0.872	High Similarity	NPC15805
0.8714	High Similarity	NPC21776
0.8714	High Similarity	NPC16269
0.8714	High Similarity	NPC101376
0.8712	High Similarity	NPC474017
0.871	High Similarity	NPC304208
0.871	High Similarity	NPC52464
0.8705	High Similarity	NPC318286
0.8705	High Similarity	NPC181615
0.8705	High Similarity	NPC307466
0.8705	High Similarity	NPC327651
0.8702	High Similarity	NPC10225
0.8702	High Similarity	NPC469963
0.8702	High Similarity	NPC58164
0.8702	High Similarity	NPC469951
0.8696	High Similarity	NPC258083
0.8696	High Similarity	NPC218510
0.8696	High Similarity	NPC76415
0.8692	High Similarity	NPC471986
0.8682	High Similarity	NPC105925
0.8676	High Similarity	NPC113550
0.8667	High Similarity	NPC248727
0.8667	High Similarity	NPC133025
0.8667	High Similarity	NPC270456
0.8667	High Similarity	NPC265433
0.8667	High Similarity	NPC32189
0.8667	High Similarity	NPC162659
0.8667	High Similarity	NPC11453
0.8657	High Similarity	NPC145769
0.8652	High Similarity	NPC71726
0.8643	High Similarity	NPC321696
0.8643	High Similarity	NPC321958
0.8643	High Similarity	NPC324492
0.8643	High Similarity	NPC260397
0.8643	High Similarity	NPC317053
0.8636	High Similarity	NPC469614
0.8636	High Similarity	NPC307042
0.8636	High Similarity	NPC242807

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	322
0.1-0.2	888
0.2-0.3	1600
0.3-0.4	2770
0.4-0.5	1792
0.5-0.6	1041
0.6-0.7	618
0.7-0.8	117
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8561	High Similarity	NPD3027	Phase 3
0.8387	Intermediate Similarity	NPD5283	Phase 1
0.8271	Intermediate Similarity	NPD3018	Phase 2
0.8235	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1613	Approved
0.8231	Intermediate Similarity	NPD3705	Approved
0.8168	Intermediate Similarity	NPD2981	Phase 2
0.8134	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8106	Intermediate Similarity	NPD2983	Phase 2
0.8106	Intermediate Similarity	NPD2982	Phase 2
0.8074	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD5494	Approved
0.8	Intermediate Similarity	NPD2861	Phase 2
0.7941	Intermediate Similarity	NPD4908	Phase 1
0.7917	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD37	Approved
0.7829	Intermediate Similarity	NPD4967	Phase 2
0.7829	Intermediate Similarity	NPD4966	Approved
0.7829	Intermediate Similarity	NPD4965	Approved
0.7826	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.782	Intermediate Similarity	NPD1610	Phase 2
0.774	Intermediate Similarity	NPD7124	Phase 2
0.7727	Intermediate Similarity	NPD6234	Discontinued
0.7703	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3539	Phase 1
0.7676	Intermediate Similarity	NPD6111	Discontinued
0.7664	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD3540	Phase 1
0.7574	Intermediate Similarity	NPD4749	Approved
0.7571	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD6674	Discontinued
0.7519	Intermediate Similarity	NPD1548	Phase 1
0.7516	Intermediate Similarity	NPD7199	Phase 2
0.7516	Intermediate Similarity	NPD1934	Approved
0.75	Intermediate Similarity	NPD7228	Approved
0.7483	Intermediate Similarity	NPD7466	Approved
0.7468	Intermediate Similarity	NPD2801	Approved
0.7447	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5536	Phase 2
0.7421	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD3657	Discovery
0.7379	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD4625	Phase 3
0.7372	Intermediate Similarity	NPD3882	Suspended
0.7368	Intermediate Similarity	NPD1653	Approved
0.7355	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD5844	Phase 1
0.7343	Intermediate Similarity	NPD3620	Phase 2
0.7343	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD5109	Approved
0.7324	Intermediate Similarity	NPD5110	Phase 2
0.7324	Intermediate Similarity	NPD5111	Phase 2
0.732	Intermediate Similarity	NPD4005	Discontinued
0.7319	Intermediate Similarity	NPD5327	Phase 3
0.7317	Intermediate Similarity	NPD7240	Approved
0.7308	Intermediate Similarity	NPD3817	Phase 2
0.7305	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD4237	Approved
0.7297	Intermediate Similarity	NPD4236	Phase 3
0.7296	Intermediate Similarity	NPD1247	Approved
0.7293	Intermediate Similarity	NPD6671	Approved
0.7293	Intermediate Similarity	NPD7157	Approved
0.7292	Intermediate Similarity	NPD6355	Discontinued
0.7266	Intermediate Similarity	NPD8651	Approved
0.7266	Intermediate Similarity	NPD6696	Suspended
0.7261	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD228	Approved
0.7248	Intermediate Similarity	NPD3892	Phase 2
0.7222	Intermediate Similarity	NPD4060	Phase 1
0.7211	Intermediate Similarity	NPD2796	Approved
0.7208	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD1357	Approved
0.7205	Intermediate Similarity	NPD3926	Phase 2
0.7197	Intermediate Similarity	NPD7843	Approved
0.7194	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD6895	Approved
0.7192	Intermediate Similarity	NPD6896	Approved
0.7181	Intermediate Similarity	NPD5177	Phase 3
0.7179	Intermediate Similarity	NPD3382	Approved
0.7179	Intermediate Similarity	NPD3384	Approved
0.7179	Intermediate Similarity	NPD3383	Approved
0.7178	Intermediate Similarity	NPD3818	Discontinued
0.7169	Intermediate Similarity	NPD7549	Discontinued
0.7162	Intermediate Similarity	NPD1375	Discontinued
0.7162	Intermediate Similarity	NPD5763	Approved
0.7162	Intermediate Similarity	NPD5762	Approved
0.7161	Intermediate Similarity	NPD4678	Approved
0.7161	Intermediate Similarity	NPD4675	Approved
0.716	Intermediate Similarity	NPD6166	Phase 2
0.716	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD2684	Approved
0.7143	Intermediate Similarity	NPD2922	Phase 1
0.7133	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4110	Phase 3
0.7133	Intermediate Similarity	NPD6331	Phase 2
0.7117	Intermediate Similarity	NPD7473	Discontinued
0.7107	Intermediate Similarity	NPD4055	Discovery
0.7105	Intermediate Similarity	NPD4357	Discontinued
0.7105	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD2238	Phase 2
0.7099	Intermediate Similarity	NPD4750	Phase 3
0.7099	Intermediate Similarity	NPD3021	Approved
0.7099	Intermediate Similarity	NPD3022	Approved
0.7095	Intermediate Similarity	NPD6100	Approved
0.7095	Intermediate Similarity	NPD6099	Approved
0.7091	Intermediate Similarity	NPD7074	Phase 3
0.7089	Intermediate Similarity	NPD5353	Approved
0.708	Intermediate Similarity	NPD5691	Approved
0.7071	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD919	Approved
0.7055	Intermediate Similarity	NPD5735	Approved
0.705	Intermediate Similarity	NPD1091	Approved
0.705	Intermediate Similarity	NPD1611	Approved
0.7037	Intermediate Similarity	NPD6232	Discontinued
0.7037	Intermediate Similarity	NPD7229	Phase 3
0.7032	Intermediate Similarity	NPD4210	Discontinued
0.703	Intermediate Similarity	NPD8156	Discontinued
0.703	Intermediate Similarity	NPD7054	Approved
0.7027	Intermediate Similarity	NPD5588	Approved
0.7006	Intermediate Similarity	NPD5089	Approved
0.7006	Intermediate Similarity	NPD5090	Approved
0.6994	Remote Similarity	NPD5242	Approved
0.6993	Remote Similarity	NPD5297	Approved
0.6993	Remote Similarity	NPD1511	Approved
0.6988	Remote Similarity	NPD7472	Approved
0.6981	Remote Similarity	NPD2563	Approved
0.6981	Remote Similarity	NPD2560	Approved
0.698	Remote Similarity	NPD2438	Suspended
0.698	Remote Similarity	NPD2161	Phase 2
0.6978	Remote Similarity	NPD3496	Discontinued
0.6974	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD2677	Approved
0.6974	Remote Similarity	NPD2219	Phase 1
0.697	Remote Similarity	NPD5451	Approved
0.697	Remote Similarity	NPD8252	Approved
0.697	Remote Similarity	NPD8251	Approved
0.697	Remote Similarity	NPD8099	Discontinued
0.6968	Remote Similarity	NPD5976	Discontinued
0.6966	Remote Similarity	NPD5718	Phase 2
0.6959	Remote Similarity	NPD4536	Approved
0.6959	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4538	Approved
0.6957	Remote Similarity	NPD5585	Approved
0.6954	Remote Similarity	NPD1652	Phase 2
0.6954	Remote Similarity	NPD3060	Approved
0.6948	Remote Similarity	NPD7447	Phase 1
0.6947	Remote Similarity	NPD290	Approved
0.6943	Remote Similarity	NPD4380	Phase 2
0.6941	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.694	Remote Similarity	NPD5535	Approved
0.6939	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5124	Phase 1
0.6937	Remote Similarity	NPD6788	Approved
0.6933	Remote Similarity	NPD7266	Discontinued
0.6933	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD422	Phase 1
0.6928	Remote Similarity	NPD5058	Phase 3
0.6918	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7819	Suspended
0.6918	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4585	Approved
0.6918	Remote Similarity	NPD6233	Phase 2
0.6913	Remote Similarity	NPD3748	Approved
0.6912	Remote Similarity	NPD6387	Discontinued
0.6908	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD17	Approved
0.6903	Remote Similarity	NPD1512	Approved
0.6903	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD7526	Approved
0.6903	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD52	Approved
0.6899	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7095	Approved
0.6887	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD1182	Approved
0.6883	Remote Similarity	NPD7213	Phase 3
0.6883	Remote Similarity	NPD6799	Approved
0.6883	Remote Similarity	NPD7212	Phase 2
0.6882	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1840	Phase 2
0.6875	Remote Similarity	NPD2237	Approved
0.6875	Remote Similarity	NPD5402	Approved
0.6875	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD8127	Discontinued
0.6871	Remote Similarity	NPD2979	Phase 3
0.6871	Remote Similarity	NPD1558	Phase 1
0.687	Remote Similarity	NPD968	Approved
0.6867	Remote Similarity	NPD2935	Discontinued
0.6864	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7808	Phase 3

Structure

NPC470624 OpenBabel07101719512D 31 33 0 0 1 0 0 0 0 0999 V2000 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 3.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 0.4751 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 -1.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 2 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 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.1615 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 -2.8958 1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0827 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.2841 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 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 1 1 6 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 2 1 1 0 0 0 14 23 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 15 1 6 0 0 0 24 16 1 6 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70682799
ChEMBL	CHEMBL2088629
ZINC

Physicochemical Properties

Molecular Weight:	432.21
ALogP:	-0.4153
MLogP:	3.33
XLogP:	3.08
# Rotatable Bonds:	16
Polar Surface Area:	64.61
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	31

Download Data

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