NPASS Natural Product

Natural Product: NPC472242

Natural Product ID:	NPC472242
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H20N2O4
Standard InCHIKey:	WEXOYJKWDYVPDW-ZKDKFDDGSA-N
Standard InCHI:	InChI=1S/C16H20N2O4/c1-11(4-9-14(19)18-22)10-16(2,21)15(20)12-5-7-13(17-3)8-6-12/h4-10,17,21-22H,1-3H3,(H,18,19)/b9-4+,11-10+/t16-/m1/s1
Canonical SMILES:	CNc1ccc(cc1)C(=O)[C@@](/C=C(/C=C/C(=NO)O)C)(O)C
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
NPO32587	streptomyces sp. cpcc 203909	Species	Streptomycetaceae	Bacteria				PMID[25556102]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	5

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	15480	nM	22691179
NPT1045	Cell Line	U2OS	Homo sapiens	IC50	>	200000	nM	26848627
NPT2	Others	Unspecified		EC50	=	14310	nM	23398362
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	14240	nM	15387645
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	200000	nM	21377771
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	200000	nM	24054487

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 NPC472242 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	130
0.1-0.2	958
0.2-0.3	4103
0.3-0.4	9702
0.4-0.5	11499
0.5-0.6	3936
0.6-0.7	514
0.7-0.8	38
0.8-0.85	4
0.85-0.9	3
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9778	High Similarity	NPC472241
0.9485	High Similarity	NPC472243
0.8686	High Similarity	NPC472245
0.8686	High Similarity	NPC280807
0.8551	High Similarity	NPC314431
0.8478	Intermediate Similarity	NPC150863
0.8067	Intermediate Similarity	NPC478039
0.8	Intermediate Similarity	NPC472244
0.8	Intermediate Similarity	NPC470343
0.7933	Intermediate Similarity	NPC314186
0.7867	Intermediate Similarity	NPC478040
0.7847	Intermediate Similarity	NPC314098
0.7808	Intermediate Similarity	NPC253476
0.7799	Intermediate Similarity	NPC35510
0.7799	Intermediate Similarity	NPC253667
0.7698	Intermediate Similarity	NPC226143
0.7667	Intermediate Similarity	NPC242933
0.7622	Intermediate Similarity	NPC205946
0.7613	Intermediate Similarity	NPC237649
0.7613	Intermediate Similarity	NPC300596
0.7533	Intermediate Similarity	NPC287358
0.75	Intermediate Similarity	NPC43477
0.7394	Intermediate Similarity	NPC150323
0.7296	Intermediate Similarity	NPC314223
0.7285	Intermediate Similarity	NPC173295
0.7186	Intermediate Similarity	NPC470971
0.7176	Intermediate Similarity	NPC471743
0.7168	Intermediate Similarity	NPC470317
0.7161	Intermediate Similarity	NPC316202
0.7153	Intermediate Similarity	NPC179605
0.7153	Intermediate Similarity	NPC279385
0.7143	Intermediate Similarity	NPC57051
0.7126	Intermediate Similarity	NPC471742
0.7103	Intermediate Similarity	NPC103292
0.7097	Intermediate Similarity	NPC315051
0.7095	Intermediate Similarity	NPC322433
0.7095	Intermediate Similarity	NPC314278
0.7091	Intermediate Similarity	NPC27904
0.7055	Intermediate Similarity	NPC39818
0.7048	Intermediate Similarity	NPC476231
0.7032	Intermediate Similarity	NPC319645
0.7032	Intermediate Similarity	NPC181527
0.7027	Intermediate Similarity	NPC474926
0.7022	Intermediate Similarity	NPC313293
0.7018	Intermediate Similarity	NPC248862
0.7014	Intermediate Similarity	NPC229353
0.7006	Intermediate Similarity	NPC189116
0.6966	Remote Similarity	NPC177684
0.6966	Remote Similarity	NPC291962
0.6966	Remote Similarity	NPC316405
0.6962	Remote Similarity	NPC314287
0.6959	Remote Similarity	NPC192533
0.6954	Remote Similarity	NPC194562
0.6937	Remote Similarity	NPC259678
0.6936	Remote Similarity	NPC14849
0.6933	Remote Similarity	NPC307437
0.6933	Remote Similarity	NPC58827
0.6933	Remote Similarity	NPC72473
0.6928	Remote Similarity	NPC36495
0.6919	Remote Similarity	NPC328611
0.6918	Remote Similarity	NPC112373
0.6918	Remote Similarity	NPC161956
0.6918	Remote Similarity	NPC258531
0.6918	Remote Similarity	NPC130931
0.6914	Remote Similarity	NPC144691
0.6908	Remote Similarity	NPC316746
0.6901	Remote Similarity	NPC292265
0.6894	Remote Similarity	NPC315829
0.6887	Remote Similarity	NPC122235
0.6879	Remote Similarity	NPC475607
0.6863	Remote Similarity	NPC476685
0.6863	Remote Similarity	NPC476687
0.6863	Remote Similarity	NPC476689
0.6839	Remote Similarity	NPC474081
0.6824	Remote Similarity	NPC268534
0.6821	Remote Similarity	NPC475594
0.68	Remote Similarity	NPC131450
0.68	Remote Similarity	NPC182057
0.68	Remote Similarity	NPC147298
0.6776	Remote Similarity	NPC209389
0.6757	Remote Similarity	NPC257490
0.6746	Remote Similarity	NPC472121
0.674	Remote Similarity	NPC83111
0.673	Remote Similarity	NPC2823
0.6714	Remote Similarity	NPC172170
0.6705	Remote Similarity	NPC318183
0.6705	Remote Similarity	NPC475761
0.6705	Remote Similarity	NPC474041
0.6667	Remote Similarity	NPC474473
0.6667	Remote Similarity	NPC254698
0.6667	Remote Similarity	NPC471130
0.6647	Remote Similarity	NPC471778
0.6647	Remote Similarity	NPC293458
0.6647	Remote Similarity	NPC472118
0.6647	Remote Similarity	NPC88970
0.6646	Remote Similarity	NPC159722
0.6629	Remote Similarity	NPC470548
0.6628	Remote Similarity	NPC182131
0.6627	Remote Similarity	NPC471122
0.6625	Remote Similarity	NPC471164
0.6623	Remote Similarity	NPC477432
0.6623	Remote Similarity	NPC226794
0.6619	Remote Similarity	NPC38262
0.6608	Remote Similarity	NPC313757
0.6608	Remote Similarity	NPC204867
0.6605	Remote Similarity	NPC136002
0.6605	Remote Similarity	NPC323798
0.6604	Remote Similarity	NPC315224
0.6584	Remote Similarity	NPC301702
0.6573	Remote Similarity	NPC475685
0.6568	Remote Similarity	NPC61013
0.6568	Remote Similarity	NPC123241
0.6562	Remote Similarity	NPC471155
0.6561	Remote Similarity	NPC316104
0.6561	Remote Similarity	NPC162417
0.6557	Remote Similarity	NPC154339
0.6556	Remote Similarity	NPC97584
0.655	Remote Similarity	NPC199737
0.6545	Remote Similarity	NPC242000
0.6543	Remote Similarity	NPC317727
0.6543	Remote Similarity	NPC308197
0.6541	Remote Similarity	NPC267343
0.6531	Remote Similarity	NPC471741
0.6529	Remote Similarity	NPC193410
0.6528	Remote Similarity	NPC270241
0.6528	Remote Similarity	NPC275410
0.6524	Remote Similarity	NPC227582
0.6514	Remote Similarity	NPC6982
0.6514	Remote Similarity	NPC469671
0.6514	Remote Similarity	NPC126676
0.6513	Remote Similarity	NPC317758
0.6512	Remote Similarity	NPC292143
0.6512	Remote Similarity	NPC139506
0.651	Remote Similarity	NPC225400
0.6506	Remote Similarity	NPC241392
0.6505	Remote Similarity	NPC21483
0.6505	Remote Similarity	NPC202812
0.6505	Remote Similarity	NPC198205
0.6503	Remote Similarity	NPC209917
0.6503	Remote Similarity	NPC221873
0.6503	Remote Similarity	NPC190945
0.6494	Remote Similarity	NPC224970
0.6494	Remote Similarity	NPC223595
0.6494	Remote Similarity	NPC167724
0.6491	Remote Similarity	NPC248117
0.6491	Remote Similarity	NPC315368
0.6489	Remote Similarity	NPC112752
0.6489	Remote Similarity	NPC311054
0.6479	Remote Similarity	NPC37584
0.6477	Remote Similarity	NPC472538
0.6477	Remote Similarity	NPC470786
0.6474	Remote Similarity	NPC471124
0.6471	Remote Similarity	NPC211525
0.6471	Remote Similarity	NPC153694
0.6463	Remote Similarity	NPC119569
0.646	Remote Similarity	NPC47986
0.6456	Remote Similarity	NPC184437
0.6455	Remote Similarity	NPC90358
0.6455	Remote Similarity	NPC107828
0.6453	Remote Similarity	NPC286871
0.6453	Remote Similarity	NPC176983
0.6452	Remote Similarity	NPC101372
0.6452	Remote Similarity	NPC45850
0.6448	Remote Similarity	NPC278434
0.6448	Remote Similarity	NPC473815
0.6441	Remote Similarity	NPC329338
0.6441	Remote Similarity	NPC469726
0.6437	Remote Similarity	NPC472115
0.6437	Remote Similarity	NPC472114
0.6437	Remote Similarity	NPC41717
0.6437	Remote Similarity	NPC214960
0.6437	Remote Similarity	NPC279527
0.6436	Remote Similarity	NPC473814
0.6436	Remote Similarity	NPC198390
0.6436	Remote Similarity	NPC78767
0.6436	Remote Similarity	NPC316282
0.6433	Remote Similarity	NPC40364
0.6429	Remote Similarity	NPC202613
0.6429	Remote Similarity	NPC49184
0.6429	Remote Similarity	NPC471317
0.6425	Remote Similarity	NPC218594
0.6425	Remote Similarity	NPC99043
0.6425	Remote Similarity	NPC55772
0.6424	Remote Similarity	NPC146370
0.6421	Remote Similarity	NPC252338
0.642	Remote Similarity	NPC471574
0.6415	Remote Similarity	NPC300299
0.6413	Remote Similarity	NPC284706
0.6409	Remote Similarity	NPC477159
0.6407	Remote Similarity	NPC473329
0.6405	Remote Similarity	NPC285394
0.6402	Remote Similarity	NPC130797
0.6402	Remote Similarity	NPC473804
0.64	Remote Similarity	NPC473484
0.6398	Remote Similarity	NPC83214
0.6395	Remote Similarity	NPC322644
0.6395	Remote Similarity	NPC474058
0.6395	Remote Similarity	NPC472102
0.6395	Remote Similarity	NPC309531
0.6393	Remote Similarity	NPC160381

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472242 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	435
0.2-0.3	902
0.3-0.4	1017
0.4-0.5	3022
0.5-0.6	2991
0.6-0.7	617
0.7-0.8	54
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8095	Intermediate Similarity	NPD3434	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD4464	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD5466	Approved
0.7655	Intermediate Similarity	NPD2918	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD2919	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD2331	Discontinued
0.7589	Intermediate Similarity	NPD1079	Discontinued
0.7586	Intermediate Similarity	NPD1781	Discontinued
0.7517	Intermediate Similarity	NPD2470	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7528	Approved
0.75	Intermediate Similarity	NPD4161	Discontinued
0.7452	Intermediate Similarity	NPD5748	Phase 2
0.7436	Intermediate Similarity	NPD1801	Approved
0.7436	Intermediate Similarity	NPD1802	Approved
0.7421	Intermediate Similarity	NPD2360	Approved
0.7394	Intermediate Similarity	NPD9272	Approved
0.7391	Intermediate Similarity	NPD212	Discontinued
0.7389	Intermediate Similarity	NPD4888	Discontinued
0.7365	Intermediate Similarity	NPD1619	Phase 3
0.7329	Intermediate Similarity	NPD7105	Phase 1
0.7312	Intermediate Similarity	NPD5086	Approved
0.7303	Intermediate Similarity	NPD4077	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2670	Approved
0.7255	Intermediate Similarity	NPD3170	Approved
0.7251	Intermediate Similarity	NPD5445	Approved
0.7246	Intermediate Similarity	NPD2369	Discontinued
0.7237	Intermediate Similarity	NPD5227	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1124	Approved
0.7222	Intermediate Similarity	NPD1123	Approved
0.7219	Intermediate Similarity	NPD5919	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4311	Approved
0.7194	Intermediate Similarity	NPD181	Approved
0.7192	Intermediate Similarity	NPD1640	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1625	Approved
0.7179	Intermediate Similarity	NPD2820	Phase 3
0.7169	Intermediate Similarity	NPD5430	Discontinued
0.7115	Intermediate Similarity	NPD2365	Approved
0.7101	Intermediate Similarity	NPD3776	Discontinued
0.7095	Intermediate Similarity	NPD9540	Approved
0.7095	Intermediate Similarity	NPD1593	Approved
0.7089	Intermediate Similarity	NPD2887	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6163	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2037	Approved
0.707	Intermediate Similarity	NPD7082	Approved
0.7039	Intermediate Similarity	NPD5937	Approved
0.7032	Intermediate Similarity	NPD1110	Approved
0.7032	Intermediate Similarity	NPD1109	Approved
0.7027	Intermediate Similarity	NPD1036	Approved
0.7027	Intermediate Similarity	NPD6320	Approved
0.7025	Intermediate Similarity	NPD5918	Discontinued
0.702	Intermediate Similarity	NPD1069	Approved
0.702	Intermediate Similarity	NPD1070	Approved
0.7019	Intermediate Similarity	NPD2737	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD5637	Discontinued
0.7006	Intermediate Similarity	NPD1189	Approved
0.6981	Remote Similarity	NPD6017	Discontinued
0.698	Remote Similarity	NPD9567	Approved
0.698	Remote Similarity	NPD553	Approved
0.698	Remote Similarity	NPD552	Approved
0.6959	Remote Similarity	NPD5997	Discontinued
0.6959	Remote Similarity	NPD9541	Approved
0.6959	Remote Similarity	NPD9539	Approved
0.6954	Remote Similarity	NPD4329	Approved
0.6954	Remote Similarity	NPD4330	Approved
0.6936	Remote Similarity	NPD3792	Approved
0.6936	Remote Similarity	NPD3755	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD4092	Approved
0.6927	Remote Similarity	NPD5928	Phase 1
0.6923	Remote Similarity	NPD1626	Approved
0.6919	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD3522	Approved
0.6901	Remote Similarity	NPD2431	Approved
0.6901	Remote Similarity	NPD2432	Approved
0.6899	Remote Similarity	NPD6768	Approved
0.6897	Remote Similarity	NPD3782	Discontinued
0.6882	Remote Similarity	NPD2455	Approved
0.6882	Remote Similarity	NPD2454	Approved
0.6879	Remote Similarity	NPD4091	Approved
0.6859	Remote Similarity	NPD6342	Discontinued
0.6848	Remote Similarity	NPD4668	Phase 2
0.6839	Remote Similarity	NPD1071	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD5498	Phase 2
0.6835	Remote Similarity	NPD4461	Discontinued
0.6835	Remote Similarity	NPD3625	Discontinued
0.6835	Remote Similarity	NPD1222	Discontinued
0.6821	Remote Similarity	NPD2359	Approved
0.6816	Remote Similarity	NPD6484	Approved
0.6816	Remote Similarity	NPD6483	Approved
0.6815	Remote Similarity	NPD6655	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD7259	Approved
0.6805	Remote Similarity	NPD1631	Approved
0.6802	Remote Similarity	NPD1913	Phase 1
0.68	Remote Similarity	NPD3998	Approved
0.68	Remote Similarity	NPD3999	Approved
0.68	Remote Similarity	NPD3997	Approved
0.6786	Remote Similarity	NPD2506	Approved
0.6782	Remote Similarity	NPD2361	Approved
0.6779	Remote Similarity	NPD1360	Approved
0.6776	Remote Similarity	NPD766	Clinical (unspecified phase)
0.677	Remote Similarity	NPD7295	Approved
0.6768	Remote Similarity	NPD1230	Approved
0.6768	Remote Similarity	NPD5982	Phase 2
0.6757	Remote Similarity	NPD5856	Discontinued
0.675	Remote Similarity	NPD6301	Phase 2
0.6743	Remote Similarity	NPD3995	Approved
0.6743	Remote Similarity	NPD3992	Approved
0.6743	Remote Similarity	NPD3994	Approved
0.6743	Remote Similarity	NPD3993	Approved
0.6743	Remote Similarity	NPD3996	Approved
0.6743	Remote Similarity	NPD3991	Approved
0.6742	Remote Similarity	NPD4412	Phase 2
0.6732	Remote Similarity	NPD6359	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD2791	Discontinued
0.673	Remote Similarity	NPD9477	Approved
0.6726	Remote Similarity	NPD4393	Approved
0.6726	Remote Similarity	NPD33	Approved
0.6725	Remote Similarity	NPD3587	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD4643	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD3471	Approved
0.6723	Remote Similarity	NPD3470	Approved
0.6723	Remote Similarity	NPD3990	Phase 3
0.671	Remote Similarity	NPD1874	Clinical (unspecified phase)
0.671	Remote Similarity	NPD1541	Approved
0.6708	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD5088	Discontinued
0.6689	Remote Similarity	NPD1574	Approved
0.6688	Remote Similarity	NPD486	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD7478	Approved
0.6686	Remote Similarity	NPD2844	Phase 3
0.6686	Remote Similarity	NPD2083	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2404	Discontinued
0.6667	Remote Similarity	NPD4549	Discontinued
0.6667	Remote Similarity	NPD5185	Approved
0.6667	Remote Similarity	NPD3989	Phase 3
0.6667	Remote Similarity	NPD7569	Approved
0.6667	Remote Similarity	NPD7570	Approved
0.6667	Remote Similarity	NPD5184	Approved
0.6667	Remote Similarity	NPD5182	Approved
0.6648	Remote Similarity	NPD3965	Phase 1
0.6647	Remote Similarity	NPD3684	Discontinued
0.6646	Remote Similarity	NPD4214	Discontinued
0.6646	Remote Similarity	NPD6636	Phase 3
0.6646	Remote Similarity	NPD5024	Approved
0.6646	Remote Similarity	NPD1664	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD865	Approved
0.6645	Remote Similarity	NPD864	Approved
0.6644	Remote Similarity	NPD9692	Approved
0.6644	Remote Similarity	NPD9693	Approved
0.6632	Remote Similarity	NPD5901	Discontinued
0.663	Remote Similarity	NPD7429	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4539	Phase 1
0.6629	Remote Similarity	NPD3178	Discontinued
0.6627	Remote Similarity	NPD3399	Approved
0.6627	Remote Similarity	NPD1630	Approved
0.6627	Remote Similarity	NPD2427	Approved
0.6625	Remote Similarity	NPD9278	Suspended
0.6625	Remote Similarity	NPD9274	Approved
0.6625	Remote Similarity	NPD9276	Approved
0.6625	Remote Similarity	NPD9275	Approved
0.6624	Remote Similarity	NPD1410	Phase 1
0.6612	Remote Similarity	NPD5042	Phase 1
0.6611	Remote Similarity	NPD6557	Phase 2
0.6609	Remote Similarity	NPD4150	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD5727	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD1165	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD3824	Phase 1
0.6607	Remote Similarity	NPD2836	Approved
0.6604	Remote Similarity	NPD699	Approved
0.6604	Remote Similarity	NPD697	Approved
0.6604	Remote Similarity	NPD700	Approved
0.6604	Remote Similarity	NPD13	Approved
0.6604	Remote Similarity	NPD12	Approved
0.6603	Remote Similarity	NPD1316	Discontinued
0.6601	Remote Similarity	NPD698	Approved
0.6601	Remote Similarity	NPD701	Approved
0.6591	Remote Similarity	NPD3004	Clinical (unspecified phase)
0.659	Remote Similarity	NPD3468	Approved
0.6585	Remote Similarity	NPD7088	Discontinued
0.6584	Remote Similarity	NPD75	Approved
0.6584	Remote Similarity	NPD1908	Phase 2
0.6584	Remote Similarity	NPD9277	Approved
0.6582	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD4274	Approved
0.6581	Remote Similarity	NPD3720	Discontinued
0.6581	Remote Similarity	NPD4275	Approved
0.6575	Remote Similarity	NPD3154	Approved
0.6575	Remote Similarity	NPD3153	Approved
0.6566	Remote Similarity	NPD7606	Phase 3
0.6562	Remote Similarity	NPD989	Approved
0.6559	Remote Similarity	NPD3964	Approved
0.6558	Remote Similarity	NPD663	Approved
0.6558	Remote Similarity	NPD662	Approved
0.6558	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD658	Approved
0.6558	Remote Similarity	NPD656	Approved
0.6558	Remote Similarity	NPD659	Approved
0.6554	Remote Similarity	NPD8006	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD922	Approved
0.6552	Remote Similarity	NPD1573	Approved

Structure

NPC472242 OpenBabel07101718182D 22 22 0 0 1 0 0 0 0 0999 V2000 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.3660 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 3.0000 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 0.8660 0.5000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 3 17 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 3 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 2 1 6 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3353918
ZINC

Physicochemical Properties

Molecular Weight:	304.14
ALogP:	0.1898
MLogP:	2.56
XLogP:	1.894
# Rotatable Bonds:	12
Polar Surface Area:	102.15
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	22

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