NPASS Natural Product

Natural Product: NPC15506

Natural Product ID:	NPC15506
Common Name:	n.a.
IUPAC Name:
Synonyms:	[12]-Cytochalasin
Molecular Formula:	C28H33NO6
Standard InCHIKey:	MZHSRWPAVDQZKZ-HMGPQLEXSA-N
Standard InCHI:	InChI=1S/C28H33NO6/c1-15-6-5-7-20-25-27(4,35-25)17(3)23-21(14-18-9-11-19(30)12-10-18)29-26(33)28(20,23)34-22(31)13-8-16(2)24(15)32/h5,7-12,15,17,20-21,23,25,30H,6,13-14H2,1-4H3,(H,29,33)/b7-5+,16-8-/t15-,17-,20-,21-,23-,25-,27+,28+/m0/s1
Canonical SMILES:	O=C1C/C=C(/C)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@]3(O1)C(=N[C@H]([C@@H]3[C@H](C)[C@@]1([C@H]2O1)C)Cc1ccc(cc1)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
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
NPT81	Cell Line	A549	Homo sapiens	IC50	=	96000	nM	23210623
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	94000	nM	22418278
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	66000	nM	22418278
NPT168	Cell Line	P388	Mus musculus	IC50	=	79000	nM	PubChem BioAssay data set

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 NPC15506 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	145
0.1-0.2	699
0.2-0.3	1620
0.3-0.4	4324
0.4-0.5	8430
0.5-0.6	7842
0.6-0.7	7724
0.7-0.8	93
0.8-0.85	5
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9412	High Similarity	NPC156348
0.8824	High Similarity	NPC201692
0.8816	High Similarity	NPC173934
0.8627	High Similarity	NPC237240
0.8627	High Similarity	NPC31171
0.8606	High Similarity	NPC477115
0.859	High Similarity	NPC4108
0.8247	Intermediate Similarity	NPC111586
0.8247	Intermediate Similarity	NPC261709
0.8247	Intermediate Similarity	NPC108852
0.8205	Intermediate Similarity	NPC262216
0.8105	Intermediate Similarity	NPC175870
0.7975	Intermediate Similarity	NPC49565
0.7881	Intermediate Similarity	NPC295478
0.7857	Intermediate Similarity	NPC228511
0.7834	Intermediate Similarity	NPC239770
0.7806	Intermediate Similarity	NPC279045
0.7806	Intermediate Similarity	NPC113325
0.7742	Intermediate Similarity	NPC90693
0.7742	Intermediate Similarity	NPC64897
0.7725	Intermediate Similarity	NPC476194
0.7632	Intermediate Similarity	NPC278097
0.7613	Intermediate Similarity	NPC42423
0.7547	Intermediate Similarity	NPC322526
0.7532	Intermediate Similarity	NPC6570
0.7484	Intermediate Similarity	NPC473055
0.7484	Intermediate Similarity	NPC473052
0.7453	Intermediate Similarity	NPC469360
0.7439	Intermediate Similarity	NPC313414
0.7438	Intermediate Similarity	NPC471201
0.7412	Intermediate Similarity	NPC471203
0.7396	Intermediate Similarity	NPC207675
0.7396	Intermediate Similarity	NPC212699
0.7391	Intermediate Similarity	NPC197921
0.7389	Intermediate Similarity	NPC474607
0.7349	Intermediate Similarity	NPC320734
0.7348	Intermediate Similarity	NPC474650
0.7346	Intermediate Similarity	NPC91953
0.7342	Intermediate Similarity	NPC328070
0.7338	Intermediate Similarity	NPC472414
0.7333	Intermediate Similarity	NPC475794
0.7308	Intermediate Similarity	NPC71271
0.7305	Intermediate Similarity	NPC476744
0.7294	Intermediate Similarity	NPC217801
0.7293	Intermediate Similarity	NPC477816
0.7278	Intermediate Similarity	NPC45191
0.7273	Intermediate Similarity	NPC204644
0.7246	Intermediate Similarity	NPC476743
0.7228	Intermediate Similarity	NPC471395
0.7209	Intermediate Similarity	NPC235460
0.7205	Intermediate Similarity	NPC208725
0.7205	Intermediate Similarity	NPC64205
0.7202	Intermediate Similarity	NPC470330
0.7202	Intermediate Similarity	NPC475768
0.7191	Intermediate Similarity	NPC471165
0.7176	Intermediate Similarity	NPC476741
0.7167	Intermediate Similarity	NPC203005
0.7152	Intermediate Similarity	NPC469911
0.7151	Intermediate Similarity	NPC88378
0.7151	Intermediate Similarity	NPC211713
0.7143	Intermediate Similarity	NPC474862
0.7118	Intermediate Similarity	NPC476742
0.7118	Intermediate Similarity	NPC94781
0.7117	Intermediate Similarity	NPC471283
0.7117	Intermediate Similarity	NPC470733
0.7115	Intermediate Similarity	NPC265413
0.7115	Intermediate Similarity	NPC10154
0.7101	Intermediate Similarity	NPC472937
0.7101	Intermediate Similarity	NPC472938
0.7101	Intermediate Similarity	NPC472936
0.7095	Intermediate Similarity	NPC474953
0.7093	Intermediate Similarity	NPC205918
0.7091	Intermediate Similarity	NPC470617
0.7091	Intermediate Similarity	NPC470616
0.7089	Intermediate Similarity	NPC296712
0.7083	Intermediate Similarity	NPC132771
0.7076	Intermediate Similarity	NPC120171
0.7059	Intermediate Similarity	NPC473300
0.7059	Intermediate Similarity	NPC317882
0.7059	Intermediate Similarity	NPC453583
0.7059	Intermediate Similarity	NPC471754
0.7059	Intermediate Similarity	NPC475336
0.7059	Intermediate Similarity	NPC182119
0.7055	Intermediate Similarity	NPC233350
0.7055	Intermediate Similarity	NPC70680
0.7055	Intermediate Similarity	NPC182217
0.7049	Intermediate Similarity	NPC32154
0.7044	Intermediate Similarity	NPC478147
0.7043	Intermediate Similarity	NPC327699
0.7043	Intermediate Similarity	NPC474661
0.7043	Intermediate Similarity	NPC475919
0.7033	Intermediate Similarity	NPC241704
0.703	Intermediate Similarity	NPC116742
0.703	Intermediate Similarity	NPC139243
0.703	Intermediate Similarity	NPC475757
0.703	Intermediate Similarity	NPC474640
0.7025	Intermediate Similarity	NPC476353
0.7024	Intermediate Similarity	NPC25491
0.7021	Intermediate Similarity	NPC33372
0.7021	Intermediate Similarity	NPC67246
0.7006	Intermediate Similarity	NPC474532
0.7005	Intermediate Similarity	NPC209865
0.7	Intermediate Similarity	NPC227778
0.7	Intermediate Similarity	NPC120536
0.7	Intermediate Similarity	NPC26108
0.6994	Remote Similarity	NPC6913
0.6994	Remote Similarity	NPC475093
0.6994	Remote Similarity	NPC68517
0.6989	Remote Similarity	NPC295531
0.6987	Remote Similarity	NPC472415
0.6987	Remote Similarity	NPC327070
0.6983	Remote Similarity	NPC304846
0.6983	Remote Similarity	NPC161151
0.6979	Remote Similarity	NPC42286
0.6977	Remote Similarity	NPC44378
0.6977	Remote Similarity	NPC280753
0.6977	Remote Similarity	NPC472939
0.6971	Remote Similarity	NPC314257
0.697	Remote Similarity	NPC281780
0.6968	Remote Similarity	NPC324251
0.6968	Remote Similarity	NPC206211
0.6968	Remote Similarity	NPC473400
0.6968	Remote Similarity	NPC275170
0.6968	Remote Similarity	NPC471629
0.6968	Remote Similarity	NPC306001
0.6964	Remote Similarity	NPC186296
0.6959	Remote Similarity	NPC236166
0.6957	Remote Similarity	NPC326966
0.6957	Remote Similarity	NPC275538
0.6954	Remote Similarity	NPC257847
0.6952	Remote Similarity	NPC162694
0.6951	Remote Similarity	NPC472551
0.6951	Remote Similarity	NPC472545
0.6949	Remote Similarity	NPC71205
0.6948	Remote Similarity	NPC160235
0.6946	Remote Similarity	NPC172311
0.6946	Remote Similarity	NPC27518
0.6946	Remote Similarity	NPC154262
0.6946	Remote Similarity	NPC304110
0.6946	Remote Similarity	NPC137501
0.6946	Remote Similarity	NPC159387
0.6946	Remote Similarity	NPC7518
0.6936	Remote Similarity	NPC119252
0.6936	Remote Similarity	NPC275027
0.6932	Remote Similarity	NPC329837
0.6928	Remote Similarity	NPC472547
0.6928	Remote Similarity	NPC275592
0.6928	Remote Similarity	NPC97667
0.6928	Remote Similarity	NPC100913
0.6928	Remote Similarity	NPC171207
0.6923	Remote Similarity	NPC96447
0.6923	Remote Similarity	NPC251062
0.6923	Remote Similarity	NPC315406
0.6923	Remote Similarity	NPC474051
0.6923	Remote Similarity	NPC26045
0.6923	Remote Similarity	NPC184464
0.6919	Remote Similarity	NPC39431
0.6919	Remote Similarity	NPC476496
0.6919	Remote Similarity	NPC275839
0.6914	Remote Similarity	NPC244866
0.6911	Remote Similarity	NPC321072
0.6911	Remote Similarity	NPC242662
0.6911	Remote Similarity	NPC191193
0.6911	Remote Similarity	NPC215892
0.6909	Remote Similarity	NPC39549
0.6906	Remote Similarity	NPC149002
0.6906	Remote Similarity	NPC469396
0.6906	Remote Similarity	NPC473354
0.6906	Remote Similarity	NPC476227
0.6906	Remote Similarity	NPC469459
0.6906	Remote Similarity	NPC469458
0.6906	Remote Similarity	NPC88176
0.6905	Remote Similarity	NPC130485
0.6905	Remote Similarity	NPC257003
0.6904	Remote Similarity	NPC326895
0.6902	Remote Similarity	NPC475345
0.6901	Remote Similarity	NPC63918
0.6897	Remote Similarity	NPC56635
0.6897	Remote Similarity	NPC221249
0.6895	Remote Similarity	NPC94499
0.6894	Remote Similarity	NPC183722
0.6894	Remote Similarity	NPC288290
0.6893	Remote Similarity	NPC66678
0.6893	Remote Similarity	NPC202839
0.6889	Remote Similarity	NPC89831
0.6886	Remote Similarity	NPC295492
0.6886	Remote Similarity	NPC16912
0.6886	Remote Similarity	NPC97947
0.6886	Remote Similarity	NPC472576
0.6886	Remote Similarity	NPC118080
0.6886	Remote Similarity	NPC205751
0.6886	Remote Similarity	NPC303683
0.6886	Remote Similarity	NPC41481
0.6886	Remote Similarity	NPC274891
0.6886	Remote Similarity	NPC27377
0.6886	Remote Similarity	NPC291599
0.6886	Remote Similarity	NPC26241
0.6886	Remote Similarity	NPC476819
0.6886	Remote Similarity	NPC476820
0.6886	Remote Similarity	NPC87448

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15506 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	482
0.2-0.3	901
0.3-0.4	1986
0.4-0.5	2937
0.5-0.6	1948
0.6-0.7	765
0.7-0.8	8
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8627	High Similarity	NPD7274	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3400	Discontinued
0.7158	Intermediate Similarity	NPD7565	Approved
0.7119	Intermediate Similarity	NPD7315	Approved
0.7019	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD5035	Approved
0.701	Intermediate Similarity	NPD7497	Discontinued
0.7	Intermediate Similarity	NPD3136	Phase 2
0.6989	Remote Similarity	NPD5038	Approved
0.6989	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5037	Approved
0.6977	Remote Similarity	NPD3455	Phase 2
0.6957	Remote Similarity	NPD5032	Approved
0.6935	Remote Similarity	NPD5036	Approved
0.6928	Remote Similarity	NPD7978	Discontinued
0.6923	Remote Similarity	NPD6666	Approved
0.6923	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6667	Approved
0.6915	Remote Similarity	NPD8361	Approved
0.6915	Remote Similarity	NPD8360	Approved
0.691	Remote Similarity	NPD6746	Phase 2
0.6897	Remote Similarity	NPD6072	Discontinued
0.6897	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD5557	Phase 1
0.6882	Remote Similarity	NPD8407	Phase 2
0.6875	Remote Similarity	NPD8485	Approved
0.6871	Remote Similarity	NPD2238	Phase 2
0.6868	Remote Similarity	NPD3909	Discontinued
0.6865	Remote Similarity	NPD5026	Approved
0.6865	Remote Similarity	NPD36	Approved
0.6865	Remote Similarity	NPD5034	Approved
0.6865	Remote Similarity	NPD4955	Approved
0.6865	Remote Similarity	NPD5028	Approved
0.6865	Remote Similarity	NPD4954	Approved
0.6847	Remote Similarity	NPD8404	Phase 2
0.6828	Remote Similarity	NPD7311	Approved
0.6828	Remote Similarity	NPD7312	Approved
0.6828	Remote Similarity	NPD7310	Approved
0.6828	Remote Similarity	NPD7313	Approved
0.6825	Remote Similarity	NPD8435	Approved
0.6825	Remote Similarity	NPD6836	Approved
0.6818	Remote Similarity	NPD7972	Discontinued
0.6816	Remote Similarity	NPD4666	Phase 3
0.6811	Remote Similarity	NPD5039	Approved
0.6811	Remote Similarity	NPD5029	Approved
0.6811	Remote Similarity	NPD8368	Discontinued
0.6811	Remote Similarity	NPD5027	Approved
0.6811	Remote Similarity	NPD5030	Phase 2
0.6811	Remote Similarity	NPD5031	Approved
0.6809	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD8150	Discontinued
0.6804	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7874	Approved
0.6791	Remote Similarity	NPD7309	Approved
0.6788	Remote Similarity	NPD7282	Approved
0.6786	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD6823	Phase 2
0.6784	Remote Similarity	NPD4357	Discontinued
0.6772	Remote Similarity	NPD7906	Approved
0.677	Remote Similarity	NPD5736	Approved
0.6769	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7801	Approved
0.6766	Remote Similarity	NPD9570	Approved
0.6766	Remote Similarity	NPD2161	Phase 2
0.676	Remote Similarity	NPD5709	Phase 3
0.6757	Remote Similarity	NPD3823	Discontinued
0.6757	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD4578	Approved
0.6738	Remote Similarity	NPD4577	Approved
0.6727	Remote Similarity	NPD555	Phase 2
0.6726	Remote Similarity	NPD1375	Discontinued
0.6723	Remote Similarity	NPD5772	Approved
0.6723	Remote Similarity	NPD5773	Approved
0.672	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.672	Remote Similarity	NPD4663	Approved
0.6717	Remote Similarity	NPD4582	Approved
0.6717	Remote Similarity	NPD4583	Approved
0.6717	Remote Similarity	NPD8319	Approved
0.6717	Remote Similarity	NPD8320	Phase 1
0.6706	Remote Similarity	NPD8166	Discontinued
0.6706	Remote Similarity	NPD2575	Approved
0.6705	Remote Similarity	NPD5090	Approved
0.6705	Remote Similarity	NPD5089	Approved
0.6705	Remote Similarity	NPD52	Approved
0.6705	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6386	Approved
0.6705	Remote Similarity	NPD6385	Approved
0.6705	Remote Similarity	NPD7526	Approved
0.6703	Remote Similarity	NPD4956	Approved
0.6686	Remote Similarity	NPD4005	Discontinued
0.6684	Remote Similarity	NPD6842	Approved
0.6684	Remote Similarity	NPD7549	Discontinued
0.6684	Remote Similarity	NPD6843	Phase 3
0.6684	Remote Similarity	NPD6841	Approved
0.6667	Remote Similarity	NPD2229	Approved
0.6667	Remote Similarity	NPD5968	Phase 3
0.6667	Remote Similarity	NPD4481	Phase 3
0.6667	Remote Similarity	NPD4004	Approved
0.6667	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7007	Discovery
0.6667	Remote Similarity	NPD826	Approved
0.6667	Remote Similarity	NPD6346	Approved
0.6667	Remote Similarity	NPD2234	Approved
0.6667	Remote Similarity	NPD2228	Approved
0.6667	Remote Similarity	NPD4002	Approved
0.6667	Remote Similarity	NPD825	Approved
0.6667	Remote Similarity	NPD6190	Approved
0.665	Remote Similarity	NPD2494	Approved
0.665	Remote Similarity	NPD2493	Approved
0.6646	Remote Similarity	NPD4103	Phase 2
0.6646	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD7047	Phase 3
0.663	Remote Similarity	NPD5033	Approved
0.6627	Remote Similarity	NPD7266	Discontinued
0.6627	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD2969	Approved
0.6612	Remote Similarity	NPD2970	Approved
0.6608	Remote Similarity	NPD6331	Phase 2
0.6607	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD259	Phase 1
0.6606	Remote Similarity	NPD6407	Approved
0.6606	Remote Similarity	NPD6405	Approved
0.6606	Remote Similarity	NPD6663	Approved
0.66	Remote Similarity	NPD7999	Approved
0.6599	Remote Similarity	NPD4580	Approved
0.6598	Remote Similarity	NPD6534	Approved
0.6598	Remote Similarity	NPD6535	Approved
0.6596	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2568	Approved
0.6585	Remote Similarity	NPD7930	Approved
0.6584	Remote Similarity	NPD8151	Discontinued
0.6582	Remote Similarity	NPD7699	Phase 2
0.6582	Remote Similarity	NPD7700	Phase 2
0.6576	Remote Similarity	NPD2489	Approved
0.6576	Remote Similarity	NPD27	Approved
0.6569	Remote Similarity	NPD7827	Phase 1
0.6566	Remote Similarity	NPD3450	Approved
0.6566	Remote Similarity	NPD3452	Approved
0.6561	Remote Similarity	NPD1759	Phase 1
0.6557	Remote Similarity	NPD8059	Phase 3
0.6557	Remote Similarity	NPD3051	Approved
0.6557	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD6502	Phase 2
0.6552	Remote Similarity	NPD3536	Discontinued
0.6552	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD3554	Approved
0.6548	Remote Similarity	NPD3555	Approved
0.6548	Remote Similarity	NPD3553	Approved
0.6548	Remote Similarity	NPD3552	Approved
0.6536	Remote Similarity	NPD5929	Approved
0.6532	Remote Similarity	NPD3300	Phase 2
0.6531	Remote Similarity	NPD2975	Approved
0.6531	Remote Similarity	NPD2973	Approved
0.6531	Remote Similarity	NPD2974	Approved
0.6528	Remote Similarity	NPD7283	Approved
0.6528	Remote Similarity	NPD2488	Approved
0.6528	Remote Similarity	NPD2490	Approved
0.6522	Remote Similarity	NPD4659	Approved
0.6522	Remote Similarity	NPD9622	Approved
0.6515	Remote Similarity	NPD6778	Approved
0.6515	Remote Similarity	NPD6780	Approved
0.6515	Remote Similarity	NPD6776	Approved
0.6515	Remote Similarity	NPD6782	Approved
0.6515	Remote Similarity	NPD6779	Approved
0.6515	Remote Similarity	NPD6777	Approved
0.6515	Remote Similarity	NPD6781	Approved
0.6512	Remote Similarity	NPD4628	Phase 3
0.6509	Remote Similarity	NPD1753	Discontinued
0.6503	Remote Similarity	NPD2195	Approved
0.6503	Remote Similarity	NPD2194	Approved
0.6497	Remote Similarity	NPD1758	Phase 1
0.6495	Remote Similarity	NPD7296	Approved
0.6494	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD2424	Discontinued
0.6485	Remote Similarity	NPD6296	Discontinued
0.6484	Remote Similarity	NPD6234	Discontinued
0.648	Remote Similarity	NPD4433	Discontinued
0.6478	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6032	Approved
0.6467	Remote Similarity	NPD7608	Discontinued
0.6467	Remote Similarity	NPD4060	Phase 1
0.6463	Remote Similarity	NPD9569	Approved
0.6462	Remote Similarity	NPD6212	Phase 3
0.6462	Remote Similarity	NPD6213	Phase 3
0.6462	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.646	Remote Similarity	NPD2232	Approved
0.646	Remote Similarity	NPD2230	Approved
0.646	Remote Similarity	NPD2233	Approved
0.6457	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD5303	Approved
0.6456	Remote Similarity	NPD5304	Approved
0.6455	Remote Similarity	NPD7039	Approved
0.6455	Remote Similarity	NPD7038	Approved
0.6453	Remote Similarity	NPD7701	Phase 2

Structure

NPC15506 OpenBabel07101718232D 35 39 0 0 1 0 0 0 0 0999 V2000 -4.6980 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7564 0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1092 0.6969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2921 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7024 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -2.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -2.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -0.8553 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 -1.3660 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 1 1 1 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 1 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 1 0 0 0 21 14 1 6 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 22 34 1 0 0 0 0 23 28 1 1 0 0 0 24 32 2 0 0 0 0 25 27 1 1 0 0 0 25 35 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 4 1 1 0 0 0 27 35 1 0 0 0 0 28 26 1 1 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44561447
ChEMBL	CHEMBL469701
ZINC

Physicochemical Properties

Molecular Weight:	479.23
ALogP:	-0.0365
MLogP:	3.77
XLogP:	3.111
# Rotatable Bonds:	8
Polar Surface Area:	108.72
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	35

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