NPASS Natural Product

Natural Product: NPC472604

Natural Product ID:	NPC472604
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H24O5
Standard InCHIKey:	WDVHXCGXSFJFIS-TVKKRMFBSA-N
Standard InCHI:	InChI=1S/C17H24O5/c1-10(18)6-4-3-5-7-12-8-13-11(2)14(19)9-15(20)16(13)17(21)22-12/h9-10,12,18-20H,3-8H2,1-2H3/t10?,12-/m1/s1
Canonical SMILES:	CC(CCCCC[C@H]1OC(=O)c2c(C1)c(C)c(cc2O)O)O
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
NPO32981	cadophora sp.	Species	NA	Eukaryota				PMID[26035018]

Biological Activity

Activity Type	# Activity
MIC	9

Activity Type	# Activity
Organism	8
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	>	100	ug/ml	20192247
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		MIC	>	100	ug/ml	PubChem BioAssay data set
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100	ug/ml	PubChem BioAssay data set
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	8254357
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	100	ug/ml	19368377
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	26422131
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	DrugMatrix in vivo data: Pathology
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	100	ug/ml	23773153

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 NPC472604 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	223
0.1-0.2	984
0.2-0.3	2006
0.3-0.4	4377
0.4-0.5	7885
0.5-0.6	4035
0.6-0.7	4455
0.7-0.8	5034
0.8-0.85	1538
0.85-0.9	263
0.9-0.95	72
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472605
0.9925	High Similarity	NPC472601
0.9925	High Similarity	NPC472600
0.9852	High Similarity	NPC472603
0.9708	High Similarity	NPC159721
0.9708	High Similarity	NPC471731
0.9708	High Similarity	NPC472610
0.9704	High Similarity	NPC88269
0.964	High Similarity	NPC473023
0.9638	High Similarity	NPC42540
0.9638	High Similarity	NPC151607
0.9635	High Similarity	NPC471733
0.963	High Similarity	NPC94248
0.963	High Similarity	NPC212693
0.963	High Similarity	NPC472602
0.9562	High Similarity	NPC53649
0.9556	High Similarity	NPC70380
0.9485	High Similarity	NPC191835
0.9481	High Similarity	NPC235115
0.9433	High Similarity	NPC471734
0.9424	High Similarity	NPC469542
0.942	High Similarity	NPC158634
0.9416	High Similarity	NPC139634
0.9416	High Similarity	NPC32360
0.9416	High Similarity	NPC105456
0.9412	High Similarity	NPC194579
0.9362	High Similarity	NPC471735
0.9353	High Similarity	NPC469579
0.9353	High Similarity	NPC82913
0.9348	High Similarity	NPC158472
0.9343	High Similarity	NPC221104
0.9343	High Similarity	NPC33144
0.9343	High Similarity	NPC478200
0.9338	High Similarity	NPC472599
0.9338	High Similarity	NPC291454
0.9338	High Similarity	NPC50455
0.9286	High Similarity	NPC478202
0.9286	High Similarity	NPC51106
0.9281	High Similarity	NPC67650
0.9281	High Similarity	NPC1704
0.9281	High Similarity	NPC478217
0.9281	High Similarity	NPC313123
0.9275	High Similarity	NPC268052
0.9275	High Similarity	NPC275356
0.927	High Similarity	NPC71256
0.9265	High Similarity	NPC142027
0.9259	High Similarity	NPC153783
0.9214	High Similarity	NPC474385
0.9209	High Similarity	NPC64664
0.9209	High Similarity	NPC155205
0.9203	High Similarity	NPC475974
0.9197	High Similarity	NPC156967
0.9197	High Similarity	NPC158481
0.9185	High Similarity	NPC476389
0.9155	High Similarity	NPC473692
0.9155	High Similarity	NPC83272
0.9149	High Similarity	NPC472006
0.9143	High Similarity	NPC472035
0.9143	High Similarity	NPC478201
0.9143	High Similarity	NPC244923
0.9143	High Similarity	NPC470842
0.9143	High Similarity	NPC37530
0.913	High Similarity	NPC149372
0.913	High Similarity	NPC65837
0.913	High Similarity	NPC245058
0.913	High Similarity	NPC474771
0.913	High Similarity	NPC178467
0.913	High Similarity	NPC474849
0.9124	High Similarity	NPC27407
0.9111	High Similarity	NPC219892
0.9111	High Similarity	NPC189823
0.9097	High Similarity	NPC221352
0.9085	High Similarity	NPC210425
0.9085	High Similarity	NPC277426
0.9085	High Similarity	NPC280404
0.9085	High Similarity	NPC86373
0.9078	High Similarity	NPC322112
0.9071	High Similarity	NPC99441
0.9051	High Similarity	NPC175943
0.9041	High Similarity	NPC70016
0.9041	High Similarity	NPC215921
0.9034	High Similarity	NPC270160
0.9034	High Similarity	NPC237440
0.9028	High Similarity	NPC53362
0.9028	High Similarity	NPC166583
0.9021	High Similarity	NPC257558
0.9007	High Similarity	NPC475730
0.9	High Similarity	NPC247409
0.9	High Similarity	NPC474655
0.8993	High Similarity	NPC261292
0.8993	High Similarity	NPC301915
0.8993	High Similarity	NPC135837
0.898	High Similarity	NPC273483
0.8973	High Similarity	NPC179178
0.8971	High Similarity	NPC470831
0.8971	High Similarity	NPC214702
0.8966	High Similarity	NPC471641
0.8966	High Similarity	NPC240622
0.8966	High Similarity	NPC240253
0.8966	High Similarity	NPC471642
0.8958	High Similarity	NPC163846
0.8958	High Similarity	NPC107625
0.8958	High Similarity	NPC260946
0.8958	High Similarity	NPC225173
0.8951	High Similarity	NPC210966
0.8951	High Similarity	NPC126882
0.8951	High Similarity	NPC478203
0.8944	High Similarity	NPC250755
0.8936	High Similarity	NPC165172
0.8936	High Similarity	NPC168471
0.8929	High Similarity	NPC177307
0.8929	High Similarity	NPC9121
0.8929	High Similarity	NPC472403
0.8919	High Similarity	NPC472799
0.8919	High Similarity	NPC470102
0.8913	High Similarity	NPC475645
0.8913	High Similarity	NPC474394
0.8904	High Similarity	NPC233267
0.8904	High Similarity	NPC4423
0.8904	High Similarity	NPC77325
0.8904	High Similarity	NPC476684
0.8904	High Similarity	NPC291049
0.8897	High Similarity	NPC210320
0.8897	High Similarity	NPC125801
0.8897	High Similarity	NPC8817
0.8897	High Similarity	NPC296158
0.8897	High Similarity	NPC472036
0.8889	High Similarity	NPC472034
0.8889	High Similarity	NPC134621
0.8865	High Similarity	NPC52358
0.8865	High Similarity	NPC92655
0.8859	High Similarity	NPC82592
0.8859	High Similarity	NPC16082
0.8851	High Similarity	NPC167903
0.8849	High Similarity	NPC180905
0.8849	High Similarity	NPC182496
0.8849	High Similarity	NPC290803
0.8844	High Similarity	NPC469670
0.8844	High Similarity	NPC150928
0.8844	High Similarity	NPC469619
0.8844	High Similarity	NPC56204
0.8841	High Similarity	NPC37299
0.8841	High Similarity	NPC180261
0.8836	High Similarity	NPC105415
0.8836	High Similarity	NPC37139
0.8836	High Similarity	NPC215711
0.8836	High Similarity	NPC73411
0.8828	High Similarity	NPC237208
0.8828	High Similarity	NPC472033
0.8828	High Similarity	NPC470570
0.8828	High Similarity	NPC470357
0.8819	High Similarity	NPC66404
0.8819	High Similarity	NPC95123
0.8794	High Similarity	NPC197666
0.8794	High Similarity	NPC126739
0.8792	High Similarity	NPC471695
0.8792	High Similarity	NPC281477
0.8786	High Similarity	NPC118919
0.8784	High Similarity	NPC72958
0.8784	High Similarity	NPC240768
0.8784	High Similarity	NPC133856
0.8784	High Similarity	NPC200773
0.8784	High Similarity	NPC232645
0.8767	High Similarity	NPC81835
0.8767	High Similarity	NPC476463
0.8759	High Similarity	NPC75694
0.8759	High Similarity	NPC17840
0.8759	High Similarity	NPC29577
0.8759	High Similarity	NPC312789
0.8759	High Similarity	NPC247477
0.8759	High Similarity	NPC34482
0.875	High Similarity	NPC354984
0.875	High Similarity	NPC471643
0.875	High Similarity	NPC471639
0.8742	High Similarity	NPC84935
0.8742	High Similarity	NPC77679
0.8742	High Similarity	NPC190020
0.8741	High Similarity	NPC90411
0.8741	High Similarity	NPC149533
0.8733	High Similarity	NPC149618
0.8733	High Similarity	NPC89625
0.8725	High Similarity	NPC115249
0.8725	High Similarity	NPC87708
0.8725	High Similarity	NPC478224
0.8725	High Similarity	NPC217447
0.8716	High Similarity	NPC475460
0.8716	High Similarity	NPC119929
0.8716	High Similarity	NPC472891
0.8716	High Similarity	NPC158866
0.8714	High Similarity	NPC278375
0.8714	High Similarity	NPC470844
0.8707	High Similarity	NPC153417
0.8705	High Similarity	NPC470988
0.8699	High Similarity	NPC267509
0.8699	High Similarity	NPC187282
0.8699	High Similarity	NPC290133
0.8699	High Similarity	NPC24136
0.8693	High Similarity	NPC117985
0.869	High Similarity	NPC48762
0.8684	High Similarity	NPC470339

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472604 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	828
0.2-0.3	1578
0.3-0.4	2502
0.4-0.5	2121
0.5-0.6	1251
0.6-0.7	461
0.7-0.8	166
0.8-0.85	22
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8865	High Similarity	NPD970	Clinical (unspecified phase)
0.8759	High Similarity	NPD2534	Approved
0.8759	High Similarity	NPD2533	Approved
0.8759	High Similarity	NPD2532	Approved
0.8667	High Similarity	NPD7819	Suspended
0.8333	Intermediate Similarity	NPD6959	Discontinued
0.8301	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD7075	Discontinued
0.8224	Intermediate Similarity	NPD4380	Phase 2
0.8182	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD7411	Suspended
0.8165	Intermediate Similarity	NPD5710	Approved
0.8165	Intermediate Similarity	NPD5711	Approved
0.8165	Intermediate Similarity	NPD6232	Discontinued
0.8151	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8151	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8138	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD6801	Discontinued
0.8095	Intermediate Similarity	NPD1549	Phase 2
0.8082	Intermediate Similarity	NPD2935	Discontinued
0.8056	Intermediate Similarity	NPD230	Phase 1
0.8025	Intermediate Similarity	NPD5844	Phase 1
0.8014	Intermediate Similarity	NPD1510	Phase 2
0.8012	Intermediate Similarity	NPD7473	Discontinued
0.8	Intermediate Similarity	NPD1934	Approved
0.7986	Intermediate Similarity	NPD1240	Approved
0.7962	Intermediate Similarity	NPD7768	Phase 2
0.795	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD7390	Discontinued
0.7919	Intermediate Similarity	NPD2800	Approved
0.7877	Intermediate Similarity	NPD1607	Approved
0.7877	Intermediate Similarity	NPD6651	Approved
0.7867	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD3750	Approved
0.7848	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD5405	Approved
0.7838	Intermediate Similarity	NPD5404	Approved
0.7838	Intermediate Similarity	NPD2796	Approved
0.7838	Intermediate Similarity	NPD5406	Approved
0.7838	Intermediate Similarity	NPD5408	Approved
0.7829	Intermediate Similarity	NPD6799	Approved
0.781	Intermediate Similarity	NPD9545	Approved
0.7799	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD3749	Approved
0.7778	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD6599	Discontinued
0.7748	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6166	Phase 2
0.7724	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD1551	Phase 2
0.7697	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD1243	Approved
0.7682	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD920	Approved
0.7673	Intermediate Similarity	NPD3817	Phase 2
0.7665	Intermediate Similarity	NPD6559	Discontinued
0.7664	Intermediate Similarity	NPD9493	Approved
0.7651	Intermediate Similarity	NPD7074	Phase 3
0.7632	Intermediate Similarity	NPD4628	Phase 3
0.7625	Intermediate Similarity	NPD3882	Suspended
0.7619	Intermediate Similarity	NPD943	Approved
0.761	Intermediate Similarity	NPD2801	Approved
0.761	Intermediate Similarity	NPD1465	Phase 2
0.7603	Intermediate Similarity	NPD3764	Approved
0.7597	Intermediate Similarity	NPD1511	Approved
0.7593	Intermediate Similarity	NPD5494	Approved
0.759	Intermediate Similarity	NPD7054	Approved
0.758	Intermediate Similarity	NPD3226	Approved
0.758	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD2346	Discontinued
0.7545	Intermediate Similarity	NPD7472	Approved
0.7544	Intermediate Similarity	NPD8150	Discontinued
0.7533	Intermediate Similarity	NPD2799	Discontinued
0.7533	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD3748	Approved
0.7532	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD3818	Discontinued
0.7515	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1164	Approved
0.75	Intermediate Similarity	NPD5953	Discontinued
0.75	Intermediate Similarity	NPD1512	Approved
0.75	Intermediate Similarity	NPD6797	Phase 2
0.7485	Intermediate Similarity	NPD7286	Phase 2
0.7483	Intermediate Similarity	NPD6100	Approved
0.7483	Intermediate Similarity	NPD6099	Approved
0.7465	Intermediate Similarity	NPD1201	Approved
0.7456	Intermediate Similarity	NPD7251	Discontinued
0.7453	Intermediate Similarity	NPD5402	Approved
0.7452	Intermediate Similarity	NPD5403	Approved
0.745	Intermediate Similarity	NPD5124	Phase 1
0.745	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD37	Approved
0.7436	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD919	Approved
0.7412	Intermediate Similarity	NPD7808	Phase 3
0.7407	Intermediate Similarity	NPD4966	Approved
0.7407	Intermediate Similarity	NPD4965	Approved
0.7407	Intermediate Similarity	NPD4967	Phase 2
0.7396	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1470	Approved
0.7365	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD5401	Approved
0.7324	Intermediate Similarity	NPD4626	Approved
0.7317	Intermediate Similarity	NPD6234	Discontinued
0.731	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7033	Discontinued
0.7292	Intermediate Similarity	NPD9717	Approved
0.7292	Intermediate Similarity	NPD9269	Phase 2
0.7289	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD8312	Approved
0.7267	Intermediate Similarity	NPD8313	Approved
0.726	Intermediate Similarity	NPD1203	Approved
0.7254	Intermediate Similarity	NPD5691	Approved
0.7254	Intermediate Similarity	NPD9268	Approved
0.7248	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6190	Approved
0.7243	Intermediate Similarity	NPD8151	Discontinued
0.723	Intermediate Similarity	NPD6832	Phase 2
0.7229	Intermediate Similarity	NPD7199	Phase 2
0.7222	Intermediate Similarity	NPD422	Phase 1
0.7219	Intermediate Similarity	NPD7228	Approved
0.7215	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1283	Approved
0.7191	Intermediate Similarity	NPD6535	Approved
0.7191	Intermediate Similarity	NPD6534	Approved
0.7181	Intermediate Similarity	NPD4625	Phase 3
0.7179	Intermediate Similarity	NPD7003	Approved
0.7172	Intermediate Similarity	NPD1608	Approved
0.717	Intermediate Similarity	NPD6273	Approved
0.7163	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7435	Discontinued
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7133	Intermediate Similarity	NPD2313	Discontinued
0.7133	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD411	Approved
0.7125	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8319	Approved
0.712	Intermediate Similarity	NPD8320	Phase 1
0.7115	Intermediate Similarity	NPD2654	Approved
0.7114	Intermediate Similarity	NPD4908	Phase 1
0.7105	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD447	Suspended
0.7097	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2344	Approved
0.7097	Intermediate Similarity	NPD6004	Phase 3
0.7097	Intermediate Similarity	NPD6002	Phase 3
0.7097	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6005	Phase 3
0.7095	Intermediate Similarity	NPD4360	Phase 2
0.7095	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4363	Phase 3
0.7088	Intermediate Similarity	NPD6780	Approved
0.7088	Intermediate Similarity	NPD6781	Approved
0.7088	Intermediate Similarity	NPD6777	Approved
0.7088	Intermediate Similarity	NPD6778	Approved
0.7088	Intermediate Similarity	NPD6779	Approved
0.7088	Intermediate Similarity	NPD6782	Approved
0.7088	Intermediate Similarity	NPD6776	Approved
0.7086	Intermediate Similarity	NPD6663	Approved
0.708	Intermediate Similarity	NPD74	Approved
0.708	Intermediate Similarity	NPD9266	Approved
0.7072	Intermediate Similarity	NPD7699	Phase 2
0.7072	Intermediate Similarity	NPD7700	Phase 2
0.7047	Intermediate Similarity	NPD5736	Approved
0.7044	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD2979	Phase 3
0.7037	Intermediate Similarity	NPD7458	Discontinued
0.7032	Intermediate Similarity	NPD4477	Approved
0.7032	Intermediate Similarity	NPD4476	Approved
0.7032	Intermediate Similarity	NPD2438	Suspended
0.703	Intermediate Similarity	NPD4288	Approved
0.703	Intermediate Similarity	NPD5353	Approved
0.7027	Intermediate Similarity	NPD2797	Approved
0.7024	Intermediate Similarity	NPD1247	Approved
0.702	Intermediate Similarity	NPD3268	Approved
0.7018	Intermediate Similarity	NPD7177	Discontinued
0.7018	Intermediate Similarity	NPD3751	Discontinued
0.7017	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD9267	Approved
0.7007	Intermediate Similarity	NPD4749	Approved
0.7007	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD9264	Approved
0.7007	Intermediate Similarity	NPD9263	Approved
0.6995	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD1281	Approved
0.6986	Remote Similarity	NPD1610	Phase 2
0.6984	Remote Similarity	NPD7783	Phase 2
0.6984	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3787	Discontinued
0.698	Remote Similarity	NPD2798	Approved

Structure

NPC472604 OpenBabel07101719142D 22 23 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -3.4641 -1.0000 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 -3.4641 -0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 3 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 0.0000 -1.0000 0.0000 C 0 0 2 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 3.4641 -1.0000 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 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 7 1 1 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3580985
ZINC

Physicochemical Properties

Molecular Weight:	308.16
ALogP:	-2.2571
MLogP:	2.78
XLogP:	2.72
# Rotatable Bonds:	11
Polar Surface Area:	86.99
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	22

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