NPASS Natural Product

Natural Product: NPC470846

Natural Product ID:	NPC470846
Common Name:	Thapsakinacetate A
IUPAC Name:
Synonyms:
Molecular Formula:	C37H40N2O10
Standard InCHIKey:	NIWPPADQQDYTAA-TWRNWBRFSA-N
Standard InCHI:	InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)/t26?,27-,29+,32-,36-,37-/m1/s1
Canonical SMILES:	COC(=O)[C@@H]1[C@@]2(O)c3c(O[C@]1(c1ccc(cc1)OC)[C@@H]([C@H]2C(=O)N1CCCC1N=C(C(C)C)O)c1ccccc1)cc1c(c3OC)OCO1
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
NPO32616	aglaia sp.	Species	Meliaceae	Eukaryota				PMID[10775404]

Biological Activity

Activity Type	# Activity
EC50	1
MIC	1
Others	1

Activity Type	# Activity
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	EC50	>	200	ug/ml	21123165
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	EC90	>	200	ug/ml	18725443
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	MIC	>	200	ug/ml	18285482

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 NPC470846 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	273
0.1-0.2	1243
0.2-0.3	3238
0.3-0.4	7618
0.4-0.5	5959
0.5-0.6	7098
0.6-0.7	5382
0.7-0.8	64
0.8-0.85	2
0.85-0.9	6
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9701	High Similarity	NPC475624
0.9554	High Similarity	NPC475349
0.9554	High Similarity	NPC475565
0.9554	High Similarity	NPC475292
0.9458	High Similarity	NPC475442
0.9005	High Similarity	NPC293347
0.8905	High Similarity	NPC258128
0.8806	High Similarity	NPC169605
0.8732	High Similarity	NPC470847
0.8719	High Similarity	NPC79130
0.8685	High Similarity	NPC5674
0.8663	High Similarity	NPC235698
0.8317	Intermediate Similarity	NPC308709
0.8049	Intermediate Similarity	NPC470646
0.796	Intermediate Similarity	NPC29587
0.7921	Intermediate Similarity	NPC236089
0.7871	Intermediate Similarity	NPC206061
0.7822	Intermediate Similarity	NPC23593
0.7822	Intermediate Similarity	NPC263955
0.7814	Intermediate Similarity	NPC14390
0.7772	Intermediate Similarity	NPC107739
0.7656	Intermediate Similarity	NPC471563
0.765	Intermediate Similarity	NPC197125
0.7596	Intermediate Similarity	NPC470642
0.7586	Intermediate Similarity	NPC149502
0.7586	Intermediate Similarity	NPC254071
0.7586	Intermediate Similarity	NPC222665
0.7586	Intermediate Similarity	NPC271755
0.7512	Intermediate Similarity	NPC123859
0.7418	Intermediate Similarity	NPC144314
0.7395	Intermediate Similarity	NPC242728
0.7389	Intermediate Similarity	NPC475621
0.7385	Intermediate Similarity	NPC80472
0.7383	Intermediate Similarity	NPC50548
0.7371	Intermediate Similarity	NPC149962
0.7368	Intermediate Similarity	NPC18306
0.7356	Intermediate Similarity	NPC229234
0.7315	Intermediate Similarity	NPC475654
0.7302	Intermediate Similarity	NPC83019
0.7299	Intermediate Similarity	NPC29531
0.7277	Intermediate Similarity	NPC90336
0.7264	Intermediate Similarity	NPC329743
0.7256	Intermediate Similarity	NPC281629
0.7256	Intermediate Similarity	NPC204580
0.723	Intermediate Similarity	NPC473716
0.723	Intermediate Similarity	NPC475597
0.7228	Intermediate Similarity	NPC73422
0.7228	Intermediate Similarity	NPC310399
0.7217	Intermediate Similarity	NPC174122
0.7217	Intermediate Similarity	NPC64140
0.7192	Intermediate Similarity	NPC470936
0.7178	Intermediate Similarity	NPC209473
0.717	Intermediate Similarity	NPC234069
0.7156	Intermediate Similarity	NPC471031
0.7156	Intermediate Similarity	NPC476661
0.7156	Intermediate Similarity	NPC469689
0.7123	Intermediate Similarity	NPC476662
0.7105	Intermediate Similarity	NPC82056
0.7093	Intermediate Similarity	NPC38964
0.7091	Intermediate Similarity	NPC202771
0.7091	Intermediate Similarity	NPC2173
0.7091	Intermediate Similarity	NPC119818
0.7091	Intermediate Similarity	NPC328700
0.7087	Intermediate Similarity	NPC222531
0.7085	Intermediate Similarity	NPC474975
0.7081	Intermediate Similarity	NPC223375
0.7081	Intermediate Similarity	NPC475825
0.7079	Intermediate Similarity	NPC189730
0.707	Intermediate Similarity	NPC319549
0.707	Intermediate Similarity	NPC226708
0.705	Intermediate Similarity	NPC56184
0.7048	Intermediate Similarity	NPC329816
0.7037	Intermediate Similarity	NPC24260
0.7033	Intermediate Similarity	NPC477883
0.703	Intermediate Similarity	NPC164152
0.7024	Intermediate Similarity	NPC288149
0.7014	Intermediate Similarity	NPC286135
0.7	Intermediate Similarity	NPC164082
0.6996	Remote Similarity	NPC475768
0.6996	Remote Similarity	NPC476500
0.6995	Remote Similarity	NPC88739
0.6995	Remote Similarity	NPC184485
0.6995	Remote Similarity	NPC276120
0.699	Remote Similarity	NPC469575
0.6985	Remote Similarity	NPC477698
0.6979	Remote Similarity	NPC315914
0.6976	Remote Similarity	NPC96593
0.6976	Remote Similarity	NPC119910
0.6972	Remote Similarity	NPC477258
0.6972	Remote Similarity	NPC33256
0.6971	Remote Similarity	NPC164608
0.6971	Remote Similarity	NPC113093
0.6967	Remote Similarity	NPC477881
0.6965	Remote Similarity	NPC477699
0.6963	Remote Similarity	NPC6709
0.6961	Remote Similarity	NPC220462
0.6961	Remote Similarity	NPC207584
0.6961	Remote Similarity	NPC19947
0.6952	Remote Similarity	NPC91043
0.6952	Remote Similarity	NPC265214
0.695	Remote Similarity	NPC474560
0.6948	Remote Similarity	NPC241196
0.6948	Remote Similarity	NPC477880
0.6948	Remote Similarity	NPC299990
0.6948	Remote Similarity	NPC138083
0.6948	Remote Similarity	NPC477882
0.6948	Remote Similarity	NPC472387
0.6948	Remote Similarity	NPC73492
0.6946	Remote Similarity	NPC186316
0.6942	Remote Similarity	NPC100465
0.6942	Remote Similarity	NPC152424
0.6942	Remote Similarity	NPC115624
0.6934	Remote Similarity	NPC475244
0.6931	Remote Similarity	NPC87363
0.693	Remote Similarity	NPC315253
0.693	Remote Similarity	NPC473883
0.693	Remote Similarity	NPC474661
0.693	Remote Similarity	NPC35924
0.693	Remote Similarity	NPC230098
0.693	Remote Similarity	NPC475919
0.693	Remote Similarity	NPC199172
0.6923	Remote Similarity	NPC314100
0.6923	Remote Similarity	NPC226652
0.6923	Remote Similarity	NPC120671
0.6923	Remote Similarity	NPC473748
0.6923	Remote Similarity	NPC72788
0.6919	Remote Similarity	NPC470685
0.6919	Remote Similarity	NPC472386
0.6919	Remote Similarity	NPC32064
0.6912	Remote Similarity	NPC32373
0.6912	Remote Similarity	NPC478055
0.6912	Remote Similarity	NPC475360
0.6912	Remote Similarity	NPC237946
0.6909	Remote Similarity	NPC215098
0.6909	Remote Similarity	NPC73020
0.6909	Remote Similarity	NPC124302
0.6909	Remote Similarity	NPC70290
0.6909	Remote Similarity	NPC14622
0.6909	Remote Similarity	NPC46744
0.6908	Remote Similarity	NPC476200
0.6908	Remote Similarity	NPC192258
0.6908	Remote Similarity	NPC476244
0.6905	Remote Similarity	NPC228040
0.6905	Remote Similarity	NPC67424
0.6903	Remote Similarity	NPC46990
0.6901	Remote Similarity	NPC473562
0.6901	Remote Similarity	NPC79736
0.6901	Remote Similarity	NPC67629
0.6901	Remote Similarity	NPC156635
0.6901	Remote Similarity	NPC196771
0.6897	Remote Similarity	NPC273578
0.6897	Remote Similarity	NPC136757
0.689	Remote Similarity	NPC306475
0.6887	Remote Similarity	NPC105137
0.6887	Remote Similarity	NPC88560
0.6887	Remote Similarity	NPC172033
0.6887	Remote Similarity	NPC316539
0.6887	Remote Similarity	NPC175230
0.6884	Remote Similarity	NPC469371
0.6878	Remote Similarity	NPC181168
0.6878	Remote Similarity	NPC163527
0.6878	Remote Similarity	NPC258644
0.6878	Remote Similarity	NPC474990
0.6878	Remote Similarity	NPC115281
0.6875	Remote Similarity	NPC116759
0.6875	Remote Similarity	NPC14294
0.6872	Remote Similarity	NPC179240
0.6869	Remote Similarity	NPC476621
0.6869	Remote Similarity	NPC476618
0.6869	Remote Similarity	NPC476622
0.6869	Remote Similarity	NPC476623
0.6869	Remote Similarity	NPC476620
0.6869	Remote Similarity	NPC476619
0.6869	Remote Similarity	NPC267549
0.6864	Remote Similarity	NPC314987
0.6864	Remote Similarity	NPC24228
0.6863	Remote Similarity	NPC188962
0.6863	Remote Similarity	NPC202249
0.6863	Remote Similarity	NPC42871
0.686	Remote Similarity	NPC155754
0.686	Remote Similarity	NPC124747
0.6857	Remote Similarity	NPC215802
0.6857	Remote Similarity	NPC208818
0.6857	Remote Similarity	NPC185498
0.6857	Remote Similarity	NPC167231
0.6854	Remote Similarity	NPC472158
0.6854	Remote Similarity	NPC169645
0.6854	Remote Similarity	NPC84482
0.6852	Remote Similarity	NPC116465
0.6852	Remote Similarity	NPC474009
0.6852	Remote Similarity	NPC212237
0.6847	Remote Similarity	NPC473236
0.6845	Remote Similarity	NPC472565
0.6845	Remote Similarity	NPC173726
0.6845	Remote Similarity	NPC241600
0.684	Remote Similarity	NPC211594
0.684	Remote Similarity	NPC172807
0.684	Remote Similarity	NPC254540
0.684	Remote Similarity	NPC261254
0.6837	Remote Similarity	NPC475981

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470846 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	182
0.1-0.2	618
0.2-0.3	1093
0.3-0.4	2669
0.4-0.5	2671
0.5-0.6	1526
0.6-0.7	389
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.744	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7199	Phase 2
0.7235	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD7549	Discontinued
0.7111	Intermediate Similarity	NPD7827	Phase 1
0.7091	Intermediate Similarity	NPD5006	Approved
0.7091	Intermediate Similarity	NPD5005	Approved
0.707	Intermediate Similarity	NPD7296	Approved
0.7062	Intermediate Similarity	NPD7280	Phase 3
0.7062	Intermediate Similarity	NPD7281	Phase 3
0.7051	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD8059	Phase 3
0.6936	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD4966	Approved
0.6912	Remote Similarity	NPD4965	Approved
0.6912	Remote Similarity	NPD4967	Phase 2
0.6909	Remote Similarity	NPD4420	Approved
0.6875	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD8469	Approved
0.6857	Remote Similarity	NPD7228	Approved
0.6845	Remote Similarity	NPD6234	Discontinued
0.6837	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6787	Remote Similarity	NPD2973	Approved
0.6787	Remote Similarity	NPD2975	Approved
0.6787	Remote Similarity	NPD2974	Approved
0.6774	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD4580	Approved
0.6769	Remote Similarity	NPD7783	Phase 2
0.6769	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7801	Approved
0.6765	Remote Similarity	NPD37	Approved
0.6765	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6756	Remote Similarity	NPD7497	Discontinued
0.6751	Remote Similarity	NPD7224	Discontinued
0.6751	Remote Similarity	NPD7223	Discontinued
0.6746	Remote Similarity	NPD7315	Approved
0.6741	Remote Similarity	NPD2494	Approved
0.6741	Remote Similarity	NPD2493	Approved
0.674	Remote Similarity	NPD7584	Approved
0.6732	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD7685	Pre-registration
0.6726	Remote Similarity	NPD4582	Approved
0.6726	Remote Similarity	NPD4583	Approved
0.6713	Remote Similarity	NPD8054	Approved
0.6713	Remote Similarity	NPD8053	Approved
0.6708	Remote Similarity	NPD4846	Phase 2
0.6698	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD4004	Approved
0.6681	Remote Similarity	NPD8151	Discontinued
0.6681	Remote Similarity	NPD4002	Approved
0.6681	Remote Similarity	NPD7930	Approved
0.6667	Remote Similarity	NPD7583	Approved
0.6667	Remote Similarity	NPD7608	Discontinued
0.6667	Remote Similarity	NPD3452	Approved
0.6667	Remote Similarity	NPD3450	Approved
0.6652	Remote Similarity	NPD7811	Phase 3
0.6652	Remote Similarity	NPD7810	Phase 3
0.6652	Remote Similarity	NPD7874	Approved
0.6652	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD7240	Approved
0.665	Remote Similarity	NPD4210	Discontinued
0.664	Remote Similarity	NPD8152	Approved
0.664	Remote Similarity	NPD8153	Approved
0.6638	Remote Similarity	NPD7701	Phase 2
0.6638	Remote Similarity	NPD7585	Approved
0.6636	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD7074	Phase 3
0.6634	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.662	Remote Similarity	NPD8099	Discontinued
0.662	Remote Similarity	NPD8252	Approved
0.662	Remote Similarity	NPD8251	Approved
0.662	Remote Similarity	NPD3818	Discontinued
0.6617	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD7861	Discontinued
0.6589	Remote Similarity	NPD5844	Phase 1
0.6589	Remote Similarity	NPD7054	Approved
0.6589	Remote Similarity	NPD8156	Discontinued
0.6587	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD6625	Approved
0.6581	Remote Similarity	NPD7047	Phase 3
0.6573	Remote Similarity	NPD7473	Discontinued
0.6571	Remote Similarity	NPD5494	Approved
0.657	Remote Similarity	NPD5773	Approved
0.657	Remote Similarity	NPD5772	Approved
0.6561	Remote Similarity	NPD2490	Approved
0.6561	Remote Similarity	NPD2488	Approved
0.6558	Remote Similarity	NPD7472	Approved
0.6555	Remote Similarity	NPD6997	Phase 2
0.6553	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD7110	Phase 1
0.6545	Remote Similarity	NPD7906	Approved
0.6544	Remote Similarity	NPD7808	Phase 3
0.6544	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD7177	Discontinued
0.6535	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3382	Approved
0.6522	Remote Similarity	NPD3383	Approved
0.6522	Remote Similarity	NPD3384	Approved
0.652	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD2971	Approved
0.6514	Remote Similarity	NPD2968	Approved
0.6513	Remote Similarity	NPD7907	Approved
0.6513	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD5313	Approved
0.6512	Remote Similarity	NPD5312	Approved
0.6509	Remote Similarity	NPD6232	Discontinued
0.6493	Remote Similarity	NPD5677	Discontinued
0.6493	Remote Similarity	NPD6746	Phase 2
0.6491	Remote Similarity	NPD6823	Phase 2
0.649	Remote Similarity	NPD2801	Approved
0.6473	Remote Similarity	NPD6386	Approved
0.6473	Remote Similarity	NPD6385	Approved
0.6473	Remote Similarity	NPD8491	Approved
0.6468	Remote Similarity	NPD7466	Approved
0.6463	Remote Similarity	NPD7680	Approved
0.6459	Remote Similarity	NPD5353	Approved
0.6449	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6723	Discontinued
0.6449	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6166	Phase 2
0.6444	Remote Similarity	NPD5582	Discontinued
0.6441	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD7048	Phase 3
0.6436	Remote Similarity	NPD2219	Phase 1
0.6435	Remote Similarity	NPD8319	Approved
0.6435	Remote Similarity	NPD8320	Phase 1
0.6435	Remote Similarity	NPD7871	Phase 2
0.6435	Remote Similarity	NPD7870	Phase 2
0.6429	Remote Similarity	NPD8318	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD6876	Approved
0.6425	Remote Similarity	NPD4678	Approved
0.6425	Remote Similarity	NPD4675	Approved
0.6425	Remote Similarity	NPD6875	Approved
0.6422	Remote Similarity	NPD7251	Discontinued
0.6413	Remote Similarity	NPD6505	Approved
0.6413	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD6504	Approved
0.6411	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD5242	Approved
0.64	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4360	Phase 2
0.64	Remote Similarity	NPD4363	Phase 3
0.6398	Remote Similarity	NPD5604	Discontinued
0.6398	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD7833	Phase 2
0.6398	Remote Similarity	NPD7831	Phase 2
0.6391	Remote Similarity	NPD7696	Phase 3
0.6391	Remote Similarity	NPD7435	Discontinued
0.6391	Remote Similarity	NPD7698	Approved
0.6391	Remote Similarity	NPD7697	Approved
0.6381	Remote Similarity	NPD3817	Phase 2
0.6381	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD6797	Phase 2
0.6375	Remote Similarity	NPD8366	Approved
0.6373	Remote Similarity	NPD4357	Discontinued
0.6372	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD4361	Phase 2
0.6372	Remote Similarity	NPD4481	Phase 3
0.6368	Remote Similarity	NPD6836	Approved
0.6364	Remote Similarity	NPD1934	Approved
0.636	Remote Similarity	NPD4111	Phase 1
0.636	Remote Similarity	NPD4665	Approved
0.636	Remote Similarity	NPD8285	Discontinued
0.6355	Remote Similarity	NPD3787	Discontinued
0.6351	Remote Similarity	NPD4663	Approved
0.6351	Remote Similarity	NPD6788	Approved
0.6347	Remote Similarity	NPD7039	Approved
0.6347	Remote Similarity	NPD7038	Approved
0.6346	Remote Similarity	NPD6502	Phase 2
0.6345	Remote Similarity	NPD8404	Phase 2
0.6342	Remote Similarity	NPD8492	Approved
0.6341	Remote Similarity	NPD7020	Approved
0.6341	Remote Similarity	NPD7447	Phase 1
0.6341	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD7019	Approved
0.6341	Remote Similarity	NPD3146	Approved
0.6336	Remote Similarity	NPD7999	Approved
0.6335	Remote Similarity	NPD6853	Approved
0.6335	Remote Similarity	NPD6851	Approved
0.6333	Remote Similarity	NPD7972	Discontinued
0.6333	Remote Similarity	NPD7819	Suspended
0.6332	Remote Similarity	NPD6781	Approved
0.6332	Remote Similarity	NPD6778	Approved
0.6332	Remote Similarity	NPD6780	Approved
0.6332	Remote Similarity	NPD6782	Approved
0.6332	Remote Similarity	NPD6777	Approved
0.6332	Remote Similarity	NPD6776	Approved
0.6332	Remote Similarity	NPD5457	Discontinued
0.6332	Remote Similarity	NPD6779	Approved

Structure

NPC470846 OpenBabel07101718322D 49 55 0 0 1 0 0 0 0 0999 V2000 0.8421 5.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 6.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 4.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 3.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 4.0903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3219 0.7898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5223 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 1.6257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6794 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 0.5883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3846 5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 -1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6513 0.1487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1244 4.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 3.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 5.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 2.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 0.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 1.2910 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 20 1 0 0 0 0 2 20 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 33 1 0 0 0 0 21 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 29 1 0 0 0 0 27 37 1 1 0 0 0 28 31 2 0 0 0 0 28 36 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 6 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 45 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 6 0 0 0 32 37 1 0 0 0 0 33 38 2 3 0 0 0 33 40 1 0 0 0 0 34 39 1 0 0 0 0 34 41 2 0 0 0 0 35 42 2 0 0 0 0 35 46 1 0 0 0 0 36 43 1 6 0 0 0 37 22 1 6 0 0 0 37 49 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76308670
ChEMBL	CHEMBL2269307
ZINC

Physicochemical Properties

Molecular Weight:	672.27
ALogP:	-2.969
MLogP:	4.21
XLogP:	6.103
# Rotatable Bonds:	17
Polar Surface Area:	145.58
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	7
# Heavy Atoms:	49

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