NPASS Natural Product

Natural Product: NPC228511

Natural Product ID:	NPC228511
Common Name:	Cytochalasin Z13
IUPAC Name:	(3S,3aS,6S,7S,7aS)-3-benzyl-6,7a-dihydroxy-7-[(E,4S,6S)-6-hydroxy-4-methyl-5-oxohept-1-enyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one
Synonyms:	Cytochalasin Z13
Molecular Formula:	C25H33NO5
Standard InCHIKey:	DCWOIJNXHXDCKT-YJFGZGKKSA-N
Standard InCHI:	InChI=1S/C25H33NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14,17,19-21,23,27,29,31H,9,13H2,1-4H3,(H,26,30)/b12-8+/t14-,17-,19-,20-,21-,23+,25+/m0/s1
Canonical SMILES:	O=C([C@H](C/C=C/[C@H]1[C@H](O)C(=C([C@@H]2[C@@]1(O)C(=N[C@H]2Cc1ccccc1)O)C)C)C)[C@@H](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
NPO33507	spicaria elegans	Species	NA	NA				PMID[18507474]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	88000	nM	15270579
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	80000	nM	15270579
NPT168	Cell Line	P388	Mus musculus	IC50	=	67000	nM	10.6019/CHEMBL1201861
NPT81	Cell Line	A549	Homo sapiens	IC50	=	76000	nM	18443127

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 NPC228511 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	94
0.1-0.2	583
0.2-0.3	1235
0.3-0.4	4001
0.4-0.5	13779
0.5-0.6	10291
0.6-0.7	852
0.7-0.8	28
0.8-0.85	8
0.85-0.9	10
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC113325
0.9921	High Similarity	NPC279045
0.9535	High Similarity	NPC175870
0.944	High Similarity	NPC278097
0.9375	High Similarity	NPC42423
0.9328	High Similarity	NPC49565
0.9291	High Similarity	NPC71271
0.9055	High Similarity	NPC472414
0.8992	High Similarity	NPC295478
0.8898	High Similarity	NPC472415
0.8889	High Similarity	NPC239770
0.8824	High Similarity	NPC108852
0.8824	High Similarity	NPC111586
0.8824	High Similarity	NPC261709
0.8531	High Similarity	NPC4108
0.8519	High Similarity	NPC90693
0.8519	High Similarity	NPC64897
0.85	High Similarity	NPC262216
0.844	Intermediate Similarity	NPC31171
0.844	Intermediate Similarity	NPC237240
0.8433	Intermediate Similarity	NPC183722
0.8394	Intermediate Similarity	NPC208725
0.8264	Intermediate Similarity	NPC201692
0.8148	Intermediate Similarity	NPC472413
0.8125	Intermediate Similarity	NPC173934
0.8015	Intermediate Similarity	NPC116057
0.7857	Intermediate Similarity	NPC15506
0.7848	Intermediate Similarity	NPC477115
0.7778	Intermediate Similarity	NPC156348
0.7444	Intermediate Similarity	NPC188010
0.7361	Intermediate Similarity	NPC477680
0.7286	Intermediate Similarity	NPC477248
0.7286	Intermediate Similarity	NPC477249
0.7174	Intermediate Similarity	NPC190663
0.7162	Intermediate Similarity	NPC471201
0.7153	Intermediate Similarity	NPC314992
0.7134	Intermediate Similarity	NPC217801
0.7132	Intermediate Similarity	NPC88267
0.7132	Intermediate Similarity	NPC113326
0.7132	Intermediate Similarity	NPC194390
0.7132	Intermediate Similarity	NPC224610
0.7132	Intermediate Similarity	NPC2265
0.7124	Intermediate Similarity	NPC227905
0.7124	Intermediate Similarity	NPC146097
0.7124	Intermediate Similarity	NPC339338
0.7105	Intermediate Similarity	NPC328824
0.7071	Intermediate Similarity	NPC160493
0.7055	Intermediate Similarity	NPC328070
0.7047	Intermediate Similarity	NPC322526
0.7037	Intermediate Similarity	NPC474544
0.7037	Intermediate Similarity	NPC1986
0.7032	Intermediate Similarity	NPC185404
0.7021	Intermediate Similarity	NPC35996
0.7013	Intermediate Similarity	NPC476757
0.6993	Remote Similarity	NPC44649
0.698	Remote Similarity	NPC473052
0.698	Remote Similarity	NPC473055
0.6937	Remote Similarity	NPC235460
0.6929	Remote Similarity	NPC478016
0.6929	Remote Similarity	NPC478015
0.6929	Remote Similarity	NPC478014
0.6929	Remote Similarity	NPC80150
0.6923	Remote Similarity	NPC47667
0.6913	Remote Similarity	NPC64205
0.6906	Remote Similarity	NPC237420
0.6903	Remote Similarity	NPC94602
0.6899	Remote Similarity	NPC469457
0.6892	Remote Similarity	NPC132847
0.6846	Remote Similarity	NPC474787
0.6846	Remote Similarity	NPC9687
0.6846	Remote Similarity	NPC475318
0.6846	Remote Similarity	NPC49577
0.6846	Remote Similarity	NPC260045
0.6846	Remote Similarity	NPC476102
0.6846	Remote Similarity	NPC90194
0.6846	Remote Similarity	NPC475598
0.6846	Remote Similarity	NPC273907
0.6846	Remote Similarity	NPC293377
0.6846	Remote Similarity	NPC76785
0.6846	Remote Similarity	NPC474811
0.6846	Remote Similarity	NPC474855
0.6846	Remote Similarity	NPC79465
0.6846	Remote Similarity	NPC118099
0.6846	Remote Similarity	NPC151706
0.6824	Remote Similarity	NPC3202
0.6824	Remote Similarity	NPC475345
0.6805	Remote Similarity	NPC203005
0.6786	Remote Similarity	NPC310467
0.6784	Remote Similarity	NPC475649
0.6774	Remote Similarity	NPC475578
0.6772	Remote Similarity	NPC58674
0.6767	Remote Similarity	NPC274089
0.6767	Remote Similarity	NPC191215
0.6761	Remote Similarity	NPC476184
0.6761	Remote Similarity	NPC476281
0.673	Remote Similarity	NPC275839
0.6728	Remote Similarity	NPC476194
0.6726	Remote Similarity	NPC120667
0.6726	Remote Similarity	NPC278272
0.6724	Remote Similarity	NPC295531
0.6714	Remote Similarity	NPC169328
0.6713	Remote Similarity	NPC474862
0.6709	Remote Similarity	NPC470274
0.6706	Remote Similarity	NPC476113
0.6705	Remote Similarity	NPC471754
0.6705	Remote Similarity	NPC473300
0.6705	Remote Similarity	NPC475336
0.6705	Remote Similarity	NPC453583
0.6705	Remote Similarity	NPC317882
0.6692	Remote Similarity	NPC211551
0.669	Remote Similarity	NPC476183
0.669	Remote Similarity	NPC477061
0.669	Remote Similarity	NPC45777
0.6689	Remote Similarity	NPC6570
0.6689	Remote Similarity	NPC49272
0.6686	Remote Similarity	NPC469973
0.6686	Remote Similarity	NPC88378
0.6686	Remote Similarity	NPC211713
0.6686	Remote Similarity	NPC327699
0.6667	Remote Similarity	NPC108286
0.6667	Remote Similarity	NPC150712
0.6667	Remote Similarity	NPC476278
0.6667	Remote Similarity	NPC67246
0.6667	Remote Similarity	NPC197921
0.6667	Remote Similarity	NPC33372
0.6667	Remote Similarity	NPC260194
0.6644	Remote Similarity	NPC65310
0.6642	Remote Similarity	NPC111108
0.6642	Remote Similarity	NPC471189
0.6623	Remote Similarity	NPC91953
0.6621	Remote Similarity	NPC476241
0.6621	Remote Similarity	NPC476260
0.6618	Remote Similarity	NPC113012
0.6618	Remote Similarity	NPC122926
0.661	Remote Similarity	NPC471629
0.661	Remote Similarity	NPC473400
0.661	Remote Similarity	NPC306001
0.661	Remote Similarity	NPC275170
0.661	Remote Similarity	NPC324251
0.661	Remote Similarity	NPC206211
0.6605	Remote Similarity	NPC207675
0.6605	Remote Similarity	NPC212699
0.6601	Remote Similarity	NPC153007
0.6597	Remote Similarity	NPC252878
0.6594	Remote Similarity	NPC273814
0.6593	Remote Similarity	NPC472980
0.6591	Remote Similarity	NPC471395
0.6589	Remote Similarity	NPC25565
0.6587	Remote Similarity	NPC316108
0.6584	Remote Similarity	NPC476268
0.6581	Remote Similarity	NPC475128
0.6579	Remote Similarity	NPC68865
0.6575	Remote Similarity	NPC476179
0.6575	Remote Similarity	NPC476125
0.6562	Remote Similarity	NPC472761
0.6556	Remote Similarity	NPC242662
0.6556	Remote Similarity	NPC215892
0.6556	Remote Similarity	NPC321072
0.6556	Remote Similarity	NPC191193
0.6554	Remote Similarity	NPC259098
0.6554	Remote Similarity	NPC197680
0.6554	Remote Similarity	NPC40488
0.6552	Remote Similarity	NPC473871
0.6552	Remote Similarity	NPC46427
0.6552	Remote Similarity	NPC473870
0.6552	Remote Similarity	NPC6975
0.6545	Remote Similarity	NPC67080
0.6541	Remote Similarity	NPC471317
0.6538	Remote Similarity	NPC473501
0.6538	Remote Similarity	NPC475439
0.6538	Remote Similarity	NPC473922
0.6533	Remote Similarity	NPC246913
0.6528	Remote Similarity	NPC202521
0.6522	Remote Similarity	NPC477250
0.6519	Remote Similarity	NPC471606
0.6519	Remote Similarity	NPC208553
0.6519	Remote Similarity	NPC473541
0.6519	Remote Similarity	NPC181964
0.6516	Remote Similarity	NPC251439
0.6516	Remote Similarity	NPC469360
0.651	Remote Similarity	NPC478147
0.6507	Remote Similarity	NPC77691
0.6503	Remote Similarity	NPC297145
0.6503	Remote Similarity	NPC197743
0.6503	Remote Similarity	NPC93343
0.65	Remote Similarity	NPC476744
0.6496	Remote Similarity	NPC292758
0.6496	Remote Similarity	NPC65855
0.6494	Remote Similarity	NPC476259
0.649	Remote Similarity	NPC313663
0.649	Remote Similarity	NPC80599
0.649	Remote Similarity	NPC476976
0.6486	Remote Similarity	NPC81135
0.6486	Remote Similarity	NPC319766
0.6484	Remote Similarity	NPC473558
0.6483	Remote Similarity	NPC213126
0.6483	Remote Similarity	NPC84281
0.6483	Remote Similarity	NPC291027
0.6483	Remote Similarity	NPC475328
0.6483	Remote Similarity	NPC169485

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC228511 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	106
0.1-0.2	397
0.2-0.3	736
0.3-0.4	1949
0.4-0.5	3585
0.5-0.6	2040
0.6-0.7	343
0.7-0.8	4
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
0.844	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD6325	Discontinued
0.7153	Intermediate Similarity	NPD2218	Phase 2
0.7153	Intermediate Similarity	NPD2217	Approved
0.7099	Intermediate Similarity	NPD6406	Approved
0.6918	Remote Similarity	NPD4738	Phase 2
0.6857	Remote Similarity	NPD5981	Approved
0.6835	Remote Similarity	NPD7522	Discontinued
0.6818	Remote Similarity	NPD6676	Phase 2
0.6815	Remote Similarity	NPD3644	Approved
0.6815	Remote Similarity	NPD3643	Approved
0.6815	Remote Similarity	NPD3642	Approved
0.6779	Remote Similarity	NPD8265	Approved
0.6769	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD5036	Approved
0.6744	Remote Similarity	NPD5035	Approved
0.6725	Remote Similarity	NPD5030	Phase 2
0.6724	Remote Similarity	NPD5038	Approved
0.6724	Remote Similarity	NPD5037	Approved
0.6686	Remote Similarity	NPD5028	Approved
0.6686	Remote Similarity	NPD5026	Approved
0.6686	Remote Similarity	NPD5034	Approved
0.6686	Remote Similarity	NPD4954	Approved
0.6686	Remote Similarity	NPD36	Approved
0.6686	Remote Similarity	NPD4955	Approved
0.6644	Remote Similarity	NPD2628	Approved
0.6644	Remote Similarity	NPD2160	Approved
0.6644	Remote Similarity	NPD2627	Approved
0.6644	Remote Similarity	NPD2159	Approved
0.6644	Remote Similarity	NPD2626	Approved
0.6644	Remote Similarity	NPD2625	Approved
0.6643	Remote Similarity	NPD3123	Discovery
0.6641	Remote Similarity	NPD4814	Discontinued
0.6603	Remote Similarity	NPD2575	Approved
0.6597	Remote Similarity	NPD5618	Discontinued
0.659	Remote Similarity	NPD5032	Approved
0.6577	Remote Similarity	NPD3136	Phase 2
0.6569	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD8361	Approved
0.6554	Remote Similarity	NPD8360	Approved
0.655	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD4479	Discontinued
0.6549	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD8417	Discontinued
0.6534	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4621	Approved
0.6533	Remote Similarity	NPD4619	Approved
0.6519	Remote Similarity	NPD8485	Approved
0.6516	Remote Similarity	NPD7978	Discontinued
0.6514	Remote Similarity	NPD8407	Phase 2
0.6497	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD3400	Discontinued
0.6493	Remote Similarity	NPD179	Clinical (unspecified phase)
0.649	Remote Similarity	NPD7714	Approved
0.649	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.649	Remote Similarity	NPD7715	Approved
0.6483	Remote Similarity	NPD4806	Approved
0.6483	Remote Similarity	NPD2611	Approved
0.6483	Remote Similarity	NPD4216	Approved
0.6483	Remote Similarity	NPD4218	Approved
0.6483	Remote Similarity	NPD2610	Approved
0.6483	Remote Similarity	NPD4807	Approved
0.6483	Remote Similarity	NPD3132	Approved
0.6483	Remote Similarity	NPD3131	Approved
0.6483	Remote Similarity	NPD2609	Approved
0.6483	Remote Similarity	NPD2608	Approved
0.6483	Remote Similarity	NPD4215	Approved
0.6483	Remote Similarity	NPD2612	Approved
0.6483	Remote Similarity	NPD4217	Approved
0.6471	Remote Similarity	NPD8173	Phase 2
0.6471	Remote Similarity	NPD8172	Phase 2
0.6466	Remote Similarity	NPD4719	Phase 2
0.6466	Remote Similarity	NPD4818	Approved
0.6466	Remote Similarity	NPD4817	Approved
0.6461	Remote Similarity	NPD6836	Approved
0.6461	Remote Similarity	NPD8435	Approved
0.6458	Remote Similarity	NPD5305	Approved
0.6458	Remote Similarity	NPD5306	Approved
0.6458	Remote Similarity	NPD7725	Approved
0.6452	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD6309	Approved
0.6447	Remote Similarity	NPD6311	Approved
0.6447	Remote Similarity	NPD2238	Phase 2
0.6447	Remote Similarity	NPD6310	Approved
0.6443	Remote Similarity	NPD5204	Approved
0.6443	Remote Similarity	NPD3663	Approved
0.6443	Remote Similarity	NPD3664	Approved
0.6443	Remote Similarity	NPD3662	Phase 3
0.6443	Remote Similarity	NPD3661	Approved
0.6438	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD5027	Approved
0.6437	Remote Similarity	NPD5031	Approved
0.6437	Remote Similarity	NPD5029	Approved
0.6437	Remote Similarity	NPD8368	Discontinued
0.6437	Remote Similarity	NPD5039	Approved
0.6418	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD4956	Approved
0.6414	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4620	Approved
0.64	Remote Similarity	NPD5201	Approved
0.64	Remote Similarity	NPD4617	Approved
0.64	Remote Similarity	NPD5203	Approved
0.64	Remote Similarity	NPD2613	Approved
0.6398	Remote Similarity	NPD7613	Discontinued
0.6398	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD52	Approved
0.6398	Remote Similarity	NPD7526	Approved
0.6395	Remote Similarity	NPD5157	Phase 1
0.6395	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD5159	Phase 2
0.6389	Remote Similarity	NPD1710	Approved
0.6383	Remote Similarity	NPD1711	Phase 2
0.6383	Remote Similarity	NPD2629	Approved
0.637	Remote Similarity	NPD3529	Phase 2
0.637	Remote Similarity	NPD2173	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD6690	Approved
0.6352	Remote Similarity	NPD8323	Discontinued
0.635	Remote Similarity	NPD4095	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD2161	Phase 2
0.6343	Remote Similarity	NPD854	Approved
0.6343	Remote Similarity	NPD855	Approved
0.634	Remote Similarity	NPD5120	Approved
0.634	Remote Similarity	NPD5121	Approved
0.634	Remote Similarity	NPD5119	Approved
0.6333	Remote Similarity	NPD7084	Phase 3
0.6333	Remote Similarity	NPD3626	Phase 3
0.6325	Remote Similarity	NPD7972	Discontinued
0.6324	Remote Similarity	NPD999	Phase 2
0.6312	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD2229	Approved
0.6312	Remote Similarity	NPD2228	Approved
0.6312	Remote Similarity	NPD2234	Approved
0.6303	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD4135	Approved
0.6301	Remote Similarity	NPD4106	Approved
0.6301	Remote Similarity	NPD4136	Approved
0.6299	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD5968	Phase 3
0.6296	Remote Similarity	NPD6647	Phase 2
0.6296	Remote Similarity	NPD3681	Approved
0.6296	Remote Similarity	NPD3683	Approved
0.6296	Remote Similarity	NPD3680	Approved
0.6296	Remote Similarity	NPD3682	Approved
0.6294	Remote Similarity	NPD6775	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD2571	Approved
0.6275	Remote Similarity	NPD3090	Approved
0.6275	Remote Similarity	NPD3614	Approved
0.6275	Remote Similarity	NPD2570	Approved
0.6275	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD3088	Approved
0.6275	Remote Similarity	NPD2566	Approved
0.6275	Remote Similarity	NPD4745	Approved
0.6275	Remote Similarity	NPD3089	Approved
0.6275	Remote Similarity	NPD4746	Phase 3
0.6275	Remote Similarity	NPD2574	Discontinued
0.6275	Remote Similarity	NPD2573	Approved
0.6275	Remote Similarity	NPD3615	Approved
0.6275	Remote Similarity	NPD3087	Approved
0.6275	Remote Similarity	NPD3616	Approved
0.6268	Remote Similarity	NPD9618	Approved
0.6268	Remote Similarity	NPD9614	Approved
0.6259	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD5033	Approved
0.6241	Remote Similarity	NPD9609	Approved
0.6241	Remote Similarity	NPD9611	Approved
0.6241	Remote Similarity	NPD9612	Approved
0.6232	Remote Similarity	NPD6038	Clinical (unspecified phase)
0.6229	Remote Similarity	NPD5190	Phase 2
0.6224	Remote Similarity	NPD7508	Discontinued
0.6224	Remote Similarity	NPD1348	Approved
0.6218	Remote Similarity	NPD6852	Discontinued
0.6216	Remote Similarity	NPD2232	Approved
0.6216	Remote Similarity	NPD2230	Approved
0.6216	Remote Similarity	NPD2233	Approved
0.6214	Remote Similarity	NPD4025	Clinical (unspecified phase)
0.6213	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD3300	Phase 2
0.6211	Remote Similarity	NPD7236	Approved
0.6209	Remote Similarity	NPD7908	Discontinued
0.6204	Remote Similarity	NPD1018	Approved
0.6204	Remote Similarity	NPD5717	Approved
0.6203	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.62	Remote Similarity	NPD4103	Phase 2
0.62	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD4684	Phase 3
0.6194	Remote Similarity	NPD4685	Phase 3
0.6194	Remote Similarity	NPD4686	Approved
0.6187	Remote Similarity	NPD4720	Approved
0.6187	Remote Similarity	NPD4718	Approved
0.6187	Remote Similarity	NPD4717	Approved
0.6183	Remote Similarity	NPD3718	Approved
0.6183	Remote Similarity	NPD3719	Approved
0.6176	Remote Similarity	NPD4231	Approved
0.6176	Remote Similarity	NPD5765	Approved
0.6176	Remote Similarity	NPD4229	Approved

Structure

NPC228511 OpenBabel07101719142D 31 33 0 0 1 0 0 0 0 0999 V2000 -3.8005 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -3.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -0.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 1.4173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5326 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -2.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 1.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 -0.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 1 1 1 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 4 1 1 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 6 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 6 0 0 0 22 28 2 0 0 0 0 23 29 1 1 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	24970397
ChEMBL	CHEMBL458323
ZINC

Physicochemical Properties

Molecular Weight:	427.24
ALogP:	-0.4223
MLogP:	3.55
XLogP:	3.2
# Rotatable Bonds:	15
Polar Surface Area:	110.35
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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