NPASS Natural Product

Natural Product: NPC60084

Natural Product ID:	NPC60084
Common Name:	Penicitrinol H
IUPAC Name:	(2R,3S,11aR,11bR)-9,11a,11b-trihydroxy-7-[(2S,3R)-3-hydroxybutan-2-yl]-2,3,4,8-tetramethyl-2,3-dihydrofuro[3,2-c]xanthen-5-one
Synonyms:	Penicitrinol H
Molecular Formula:	C23H28O7
Standard InCHIKey:	DIMYEPHNDZZWIX-CYJOABHNSA-N
Standard InCHI:	InChI=1S/C23H28O7/c1-9(13(5)24)19-11(3)17(25)8-18-15(19)7-16-21(26)12(4)20-10(2)14(6)29-23(20,28)22(16,27)30-18/h7-10,13-14,24-25,27-28H,1-6H3/t9-,10-,13-,14-,22-,23-/m1/s1
Canonical SMILES:	C[C@H]1O[C@@]2(C(=C(C)C(=O)C3=Cc4c(O[C@@]23O)cc(O)c(c4[C@@H]([C@H](O)C)C)C)[C@@H]1C)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
NPO33186	penicillium citrinum hgy1-5	Species	Aspergillaceae	Eukaryota				PMID[21761866]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	>	10000	nM	19860383
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	18183025
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	10000	nM	18955522

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 NPC60084 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	260
0.1-0.2	1024
0.2-0.3	2105
0.3-0.4	4331
0.4-0.5	7336
0.5-0.6	4305
0.6-0.7	3521
0.7-0.8	6556
0.8-0.85	1406
0.85-0.9	43
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC267242
0.9091	High Similarity	NPC164244
0.872	High Similarity	NPC98776
0.8712	High Similarity	NPC313717
0.8712	High Similarity	NPC315306
0.8688	High Similarity	NPC472402
0.8679	High Similarity	NPC470810
0.8671	High Similarity	NPC470606
0.8654	High Similarity	NPC470340
0.8645	High Similarity	NPC179178
0.8625	High Similarity	NPC117985
0.8616	High Similarity	NPC470607
0.8614	High Similarity	NPC475233
0.8581	High Similarity	NPC139966
0.8581	High Similarity	NPC307052
0.8571	High Similarity	NPC202494
0.8563	High Similarity	NPC5671
0.8562	High Similarity	NPC297788
0.8562	High Similarity	NPC212697
0.8545	High Similarity	NPC30432
0.8545	High Similarity	NPC472620
0.8545	High Similarity	NPC111536
0.8545	High Similarity	NPC271385
0.8545	High Similarity	NPC5029
0.8545	High Similarity	NPC76128
0.8544	High Similarity	NPC470604
0.8544	High Similarity	NPC470605
0.8544	High Similarity	NPC470603
0.8537	High Similarity	NPC259905
0.8535	High Similarity	NPC256141
0.8535	High Similarity	NPC180944
0.8535	High Similarity	NPC476238
0.8535	High Similarity	NPC285623
0.8535	High Similarity	NPC327269
0.8535	High Similarity	NPC31627
0.8528	High Similarity	NPC178851
0.8519	High Similarity	NPC471286
0.8516	High Similarity	NPC10097
0.8509	High Similarity	NPC45124
0.8509	High Similarity	NPC30655
0.8509	High Similarity	NPC478222
0.8509	High Similarity	NPC74854
0.85	High Similarity	NPC470339
0.85	High Similarity	NPC4950
0.85	High Similarity	NPC218818
0.8491	Intermediate Similarity	NPC17521
0.8491	Intermediate Similarity	NPC164427
0.8491	Intermediate Similarity	NPC472050
0.8481	Intermediate Similarity	NPC108706
0.8481	Intermediate Similarity	NPC469405
0.8481	Intermediate Similarity	NPC87304
0.8481	Intermediate Similarity	NPC78021
0.8481	Intermediate Similarity	NPC155686
0.8481	Intermediate Similarity	NPC268950
0.8481	Intermediate Similarity	NPC303950
0.8481	Intermediate Similarity	NPC211158
0.8471	Intermediate Similarity	NPC200773
0.8471	Intermediate Similarity	NPC46882
0.8471	Intermediate Similarity	NPC474772
0.8471	Intermediate Similarity	NPC474744
0.8471	Intermediate Similarity	NPC240768
0.8471	Intermediate Similarity	NPC472423
0.8471	Intermediate Similarity	NPC471675
0.8471	Intermediate Similarity	NPC132990
0.8466	Intermediate Similarity	NPC326520
0.8466	Intermediate Similarity	NPC314653
0.8466	Intermediate Similarity	NPC316262
0.8462	Intermediate Similarity	NPC317492
0.8457	Intermediate Similarity	NPC215612
0.8457	Intermediate Similarity	NPC473961
0.8457	Intermediate Similarity	NPC81679
0.8452	Intermediate Similarity	NPC47388
0.8452	Intermediate Similarity	NPC85773
0.8452	Intermediate Similarity	NPC470670
0.8452	Intermediate Similarity	NPC473133
0.8447	Intermediate Similarity	NPC328102
0.8447	Intermediate Similarity	NPC472055
0.8447	Intermediate Similarity	NPC306978
0.8447	Intermediate Similarity	NPC313368
0.8443	Intermediate Similarity	NPC294149
0.8443	Intermediate Similarity	NPC68381
0.8438	Intermediate Similarity	NPC158542
0.8438	Intermediate Similarity	NPC246466
0.8431	Intermediate Similarity	NPC130206
0.8424	Intermediate Similarity	NPC222455
0.8424	Intermediate Similarity	NPC472619
0.8424	Intermediate Similarity	NPC191653
0.8424	Intermediate Similarity	NPC473202
0.8418	Intermediate Similarity	NPC268992
0.8418	Intermediate Similarity	NPC113608
0.8418	Intermediate Similarity	NPC470337
0.8418	Intermediate Similarity	NPC470338
0.8418	Intermediate Similarity	NPC473996
0.8418	Intermediate Similarity	NPC51824
0.8418	Intermediate Similarity	NPC275878
0.8415	Intermediate Similarity	NPC472452
0.8415	Intermediate Similarity	NPC178173
0.8415	Intermediate Similarity	NPC170245
0.8415	Intermediate Similarity	NPC53640
0.8415	Intermediate Similarity	NPC13481
0.8415	Intermediate Similarity	NPC207575
0.8408	Intermediate Similarity	NPC225854
0.8408	Intermediate Similarity	NPC472421
0.8408	Intermediate Similarity	NPC180351
0.8408	Intermediate Similarity	NPC470908
0.8405	Intermediate Similarity	NPC205265
0.8405	Intermediate Similarity	NPC124038
0.8405	Intermediate Similarity	NPC100849
0.8405	Intermediate Similarity	NPC472281
0.8405	Intermediate Similarity	NPC469518
0.8405	Intermediate Similarity	NPC469475
0.8405	Intermediate Similarity	NPC18100
0.84	Intermediate Similarity	NPC309452
0.8397	Intermediate Similarity	NPC168085
0.8397	Intermediate Similarity	NPC191634
0.8395	Intermediate Similarity	NPC92589
0.8395	Intermediate Similarity	NPC96031
0.8393	Intermediate Similarity	NPC475246
0.8393	Intermediate Similarity	NPC312630
0.8393	Intermediate Similarity	NPC46958
0.8393	Intermediate Similarity	NPC324220
0.8387	Intermediate Similarity	NPC474302
0.8385	Intermediate Similarity	NPC239118
0.8385	Intermediate Similarity	NPC125969
0.8385	Intermediate Similarity	NPC279732
0.8385	Intermediate Similarity	NPC186113
0.8383	Intermediate Similarity	NPC213052
0.8375	Intermediate Similarity	NPC478223
0.8375	Intermediate Similarity	NPC469936
0.8375	Intermediate Similarity	NPC129053
0.8375	Intermediate Similarity	NPC208152
0.8375	Intermediate Similarity	NPC109967
0.8375	Intermediate Similarity	NPC475797
0.8375	Intermediate Similarity	NPC78492
0.8375	Intermediate Similarity	NPC78554
0.8375	Intermediate Similarity	NPC474738
0.8375	Intermediate Similarity	NPC321372
0.8375	Intermediate Similarity	NPC474609
0.8373	Intermediate Similarity	NPC298778
0.8373	Intermediate Similarity	NPC241874
0.8366	Intermediate Similarity	NPC171870
0.8365	Intermediate Similarity	NPC7989
0.8365	Intermediate Similarity	NPC223701
0.8365	Intermediate Similarity	NPC192189
0.8365	Intermediate Similarity	NPC472583
0.8365	Intermediate Similarity	NPC135522
0.8354	Intermediate Similarity	NPC263384
0.8354	Intermediate Similarity	NPC472422
0.8354	Intermediate Similarity	NPC473286
0.8354	Intermediate Similarity	NPC190217
0.8354	Intermediate Similarity	NPC244577
0.8354	Intermediate Similarity	NPC470675
0.8354	Intermediate Similarity	NPC473131
0.8354	Intermediate Similarity	NPC472420
0.8354	Intermediate Similarity	NPC472277
0.8354	Intermediate Similarity	NPC134819
0.8354	Intermediate Similarity	NPC215921
0.8354	Intermediate Similarity	NPC471676
0.8354	Intermediate Similarity	NPC207346
0.8354	Intermediate Similarity	NPC70016
0.8354	Intermediate Similarity	NPC294722
0.8354	Intermediate Similarity	NPC472580
0.8354	Intermediate Similarity	NPC46564
0.8354	Intermediate Similarity	NPC472636
0.8353	Intermediate Similarity	NPC170203
0.8344	Intermediate Similarity	NPC146014
0.8344	Intermediate Similarity	NPC270160
0.8344	Intermediate Similarity	NPC237440
0.8344	Intermediate Similarity	NPC65775
0.8344	Intermediate Similarity	NPC103116
0.8344	Intermediate Similarity	NPC125991
0.8344	Intermediate Similarity	NPC211107
0.8344	Intermediate Similarity	NPC10027
0.8333	Intermediate Similarity	NPC474345
0.8333	Intermediate Similarity	NPC304839
0.8333	Intermediate Similarity	NPC321399
0.8333	Intermediate Similarity	NPC476283
0.8333	Intermediate Similarity	NPC199533
0.8333	Intermediate Similarity	NPC3718
0.8333	Intermediate Similarity	NPC261502
0.8333	Intermediate Similarity	NPC36217
0.8333	Intermediate Similarity	NPC14875
0.8333	Intermediate Similarity	NPC472618
0.8333	Intermediate Similarity	NPC470358
0.8333	Intermediate Similarity	NPC220582
0.8333	Intermediate Similarity	NPC470454
0.8333	Intermediate Similarity	NPC471976
0.8333	Intermediate Similarity	NPC91902
0.8323	Intermediate Similarity	NPC220462
0.8323	Intermediate Similarity	NPC190020
0.8323	Intermediate Similarity	NPC23817
0.8323	Intermediate Similarity	NPC196448
0.8323	Intermediate Similarity	NPC268360
0.8323	Intermediate Similarity	NPC177742
0.8323	Intermediate Similarity	NPC77679
0.8323	Intermediate Similarity	NPC223375
0.8323	Intermediate Similarity	NPC224714
0.8323	Intermediate Similarity	NPC84935
0.8323	Intermediate Similarity	NPC260263
0.8323	Intermediate Similarity	NPC475825

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC60084 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	809
0.2-0.3	1728
0.3-0.4	2480
0.4-0.5	2050
0.5-0.6	1125
0.6-0.7	503
0.7-0.8	182
0.8-0.85	17
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8364	Intermediate Similarity	NPD3818	Discontinued
0.8274	Intermediate Similarity	NPD6559	Discontinued
0.821	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD37	Approved
0.8176	Intermediate Similarity	NPD4380	Phase 2
0.816	Intermediate Similarity	NPD6234	Discontinued
0.8148	Intermediate Similarity	NPD4967	Phase 2
0.8148	Intermediate Similarity	NPD4965	Approved
0.8148	Intermediate Similarity	NPD4966	Approved
0.8137	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD2532	Approved
0.8089	Intermediate Similarity	NPD2533	Approved
0.8089	Intermediate Similarity	NPD2534	Approved
0.8075	Intermediate Similarity	NPD6801	Discontinued
0.8025	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD5494	Approved
0.8	Intermediate Similarity	NPD2800	Approved
0.7988	Intermediate Similarity	NPD7075	Discontinued
0.7988	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD1934	Approved
0.7952	Intermediate Similarity	NPD6959	Discontinued
0.7949	Intermediate Similarity	NPD3750	Approved
0.7949	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD7228	Approved
0.7929	Intermediate Similarity	NPD3751	Discontinued
0.7927	Intermediate Similarity	NPD3882	Suspended
0.7914	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD2801	Approved
0.7882	Intermediate Similarity	NPD7054	Approved
0.7866	Intermediate Similarity	NPD5402	Approved
0.7844	Intermediate Similarity	NPD7199	Phase 2
0.7836	Intermediate Similarity	NPD7074	Phase 3
0.7836	Intermediate Similarity	NPD7472	Approved
0.7818	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD6797	Phase 2
0.7778	Intermediate Similarity	NPD5844	Phase 1
0.7765	Intermediate Similarity	NPD7473	Discontinued
0.7759	Intermediate Similarity	NPD8312	Approved
0.7759	Intermediate Similarity	NPD8313	Approved
0.7758	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD7251	Discontinued
0.7722	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1549	Phase 2
0.7706	Intermediate Similarity	NPD6166	Phase 2
0.7706	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD7808	Phase 3
0.7701	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6232	Discontinued
0.7692	Intermediate Similarity	NPD3787	Discontinued
0.7692	Intermediate Similarity	NPD2796	Approved
0.7688	Intermediate Similarity	NPD1511	Approved
0.7654	Intermediate Similarity	NPD920	Approved
0.7654	Intermediate Similarity	NPD5403	Approved
0.7651	Intermediate Similarity	NPD3817	Phase 2
0.7647	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1510	Phase 2
0.7628	Intermediate Similarity	NPD3748	Approved
0.7607	Intermediate Similarity	NPD1653	Approved
0.7605	Intermediate Similarity	NPD7768	Phase 2
0.7593	Intermediate Similarity	NPD1512	Approved
0.759	Intermediate Similarity	NPD1465	Phase 2
0.7588	Intermediate Similarity	NPD7229	Phase 3
0.7582	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD6099	Approved
0.758	Intermediate Similarity	NPD6100	Approved
0.7578	Intermediate Similarity	NPD6799	Approved
0.7576	Intermediate Similarity	NPD7411	Suspended
0.756	Intermediate Similarity	NPD3749	Approved
0.7556	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD5124	Phase 1
0.7548	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7240	Approved
0.7531	Intermediate Similarity	NPD5401	Approved
0.7515	Intermediate Similarity	NPD6599	Discontinued
0.7486	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5711	Approved
0.7485	Intermediate Similarity	NPD5710	Approved
0.7484	Intermediate Similarity	NPD2424	Discontinued
0.7484	Intermediate Similarity	NPD1613	Approved
0.7484	Intermediate Similarity	NPD4060	Phase 1
0.7484	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2935	Discontinued
0.7468	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3226	Approved
0.7444	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1243	Approved
0.743	Intermediate Similarity	NPD8434	Phase 2
0.7427	Intermediate Similarity	NPD1247	Approved
0.7423	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6002	Phase 3
0.7421	Intermediate Similarity	NPD6004	Phase 3
0.7421	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7421	Intermediate Similarity	NPD6005	Phase 3
0.7412	Intermediate Similarity	NPD919	Approved
0.7405	Intermediate Similarity	NPD2799	Discontinued
0.7401	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4628	Phase 3
0.7389	Intermediate Similarity	NPD6651	Approved
0.7372	Intermediate Similarity	NPD1240	Approved
0.7365	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4749	Approved
0.7349	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD4908	Phase 1
0.7329	Intermediate Similarity	NPD1652	Phase 2
0.7329	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6674	Discontinued
0.7325	Intermediate Similarity	NPD6355	Discontinued
0.7301	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7033	Discontinued
0.7296	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3027	Phase 3
0.729	Intermediate Similarity	NPD4625	Phase 3
0.7278	Intermediate Similarity	NPD1607	Approved
0.7278	Intermediate Similarity	NPD8455	Phase 2
0.7273	Intermediate Similarity	NPD6782	Approved
0.7273	Intermediate Similarity	NPD6778	Approved
0.7273	Intermediate Similarity	NPD6779	Approved
0.7273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6781	Approved
0.7273	Intermediate Similarity	NPD6776	Approved
0.7273	Intermediate Similarity	NPD6780	Approved
0.7273	Intermediate Similarity	NPD6777	Approved
0.7255	Intermediate Similarity	NPD2797	Approved
0.725	Intermediate Similarity	NPD1551	Phase 2
0.7244	Intermediate Similarity	NPD2313	Discontinued
0.7244	Intermediate Similarity	NPD3268	Approved
0.724	Intermediate Similarity	NPD8151	Discontinued
0.7229	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD8127	Discontinued
0.7222	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7219	Intermediate Similarity	NPD1610	Phase 2
0.7215	Intermediate Similarity	NPD230	Phase 1
0.7212	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD2798	Approved
0.7208	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD5647	Approved
0.7205	Intermediate Similarity	NPD5762	Approved
0.7205	Intermediate Similarity	NPD5763	Approved
0.7196	Intermediate Similarity	NPD6823	Phase 2
0.7175	Intermediate Similarity	NPD7286	Phase 2
0.7169	Intermediate Similarity	NPD6273	Approved
0.7161	Intermediate Similarity	NPD2861	Phase 2
0.7158	Intermediate Similarity	NPD7435	Discontinued
0.7152	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD8150	Discontinued
0.7134	Intermediate Similarity	NPD6798	Discontinued
0.7128	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD447	Suspended
0.7105	Intermediate Similarity	NPD1091	Approved
0.7102	Intermediate Similarity	NPD2403	Approved
0.7099	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD2344	Approved
0.7095	Intermediate Similarity	NPD5953	Discontinued
0.7078	Intermediate Similarity	NPD8651	Approved
0.7078	Intermediate Similarity	NPD6696	Suspended
0.7076	Intermediate Similarity	NPD5760	Phase 2
0.7076	Intermediate Similarity	NPD5761	Phase 2
0.7068	Intermediate Similarity	NPD7697	Approved
0.7068	Intermediate Similarity	NPD7696	Phase 3
0.7068	Intermediate Similarity	NPD7698	Approved
0.7067	Intermediate Similarity	NPD1548	Phase 1
0.7063	Intermediate Similarity	NPD6653	Approved
0.7056	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7685	Pre-registration
0.7048	Intermediate Similarity	NPD7390	Discontinued
0.7047	Intermediate Similarity	NPD7584	Approved
0.7041	Intermediate Similarity	NPD7458	Discontinued
0.7035	Intermediate Similarity	NPD4288	Approved
0.7031	Intermediate Similarity	NPD7870	Phase 2
0.7031	Intermediate Similarity	NPD7871	Phase 2
0.703	Intermediate Similarity	NPD6190	Approved
0.7025	Intermediate Similarity	NPD3764	Approved
0.7025	Intermediate Similarity	NPD7985	Registered
0.7021	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7097	Phase 1
0.7011	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD7701	Phase 2
0.7005	Intermediate Similarity	NPD6534	Approved
0.7005	Intermediate Similarity	NPD4363	Phase 3
0.7005	Intermediate Similarity	NPD6535	Approved
0.7005	Intermediate Similarity	NPD4360	Phase 2
0.7	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7028	Phase 2
0.6993	Remote Similarity	NPD3705	Approved

Structure

NPC60084 OpenBabel07101718282D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.7235 4.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 3.8611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3600 0.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4046 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 4.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9653 -0.1015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7235 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 1.4347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2018 0.9494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2451 3.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 3.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 0.8479 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 -1.8829 0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 1 1 1 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 2 1 6 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 5 1 6 0 0 0 13 24 1 0 0 0 0 14 6 1 1 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 20 23 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 6 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53466284
ChEMBL	CHEMBL1822986
ZINC

Physicochemical Properties

Molecular Weight:	416.18
ALogP:	-0.4718
MLogP:	3.22
XLogP:	0.45
# Rotatable Bonds:	12
Polar Surface Area:	116.45
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	30

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