NPASS Natural Product

Natural Product: NPC474498

Natural Product ID:	NPC474498
Common Name:	Pestalachloride A
IUPAC Name:	3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dihydroxy-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one
Synonyms:
Molecular Formula:	C21H21Cl2NO5
Standard InCHIKey:	IFONQCDBHMGEFN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H21Cl2NO5/c1-8(2)5-6-10-11(25)7-12(26)14-13(10)18(24-21(14)28)15-19(27)16(22)9(3)17(23)20(15)29-4/h5,7,18,25-27H,6H2,1-4H3,(H,24,28)
Canonical SMILES:	COc1c(C2N=C(c3c2c(CC=C(C)C)c(O)cc3O)O)c(O)c(c(c1Cl)C)Cl
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
NPO5567	Pestalotiopsis adusta	Species	Sporocadaceae	Eukaryota				PMID[18694644]

Biological Activity

Activity Type	# Activity
ED50	15
IC50	3
MIC	5

Activity Type	# Activity
Organism	18
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	26099531
NPT961	Organism	Pythium aphanidermatum	Pythium aphanidermatum	ED50	>	50	ug/ml	18419154
NPT1494	Organism	Alternaria mali	Alternaria mali	ED50	>	50	ug/ml	12762820
NPT825	Organism	Phytophthora infestans	Phytophthora infestans	ED50	>	50	ug/ml	9322367
NPT1278	Organism	Fusarium culmorum	Fusarium culmorum	ED50	=	31.9	ug/ml	20034792
NPT1276	Organism	Gibberella zeae	Gibberella zeae	ED50	>	50	ug/ml	20034792
NPT2	Others	Unspecified		ED50	>	50	ug/ml	18314958
NPT2	Others	Unspecified		ED50	=	33.1	ug/ml	12713401
NPT827	Organism	Mycosphaerella graminicola	Mycosphaerella graminicola	ED50	>	50	ug/ml	12713401
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	ED50	>	50	ug/ml	23398362
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	ED50	>	50	ug/ml	10869194
NPT2	Others	Unspecified		ED50	>	50	ug/ml	15050630
NPT2	Others	Unspecified		ED50	>	50	ug/ml	7911157
NPT6600	Organism	Verticillium albo-atrum	Verticillium albo-atrum	MIC	=	114400	nM	PubChem BioAssay data set
NPT6600	Organism	Verticillium albo-atrum	Verticillium albo-atrum	IC50	=	58300	nM	PubChem BioAssay data set
NPT1276	Organism	Gibberella zeae	Gibberella zeae	MIC	=	114400	nM	PubChem BioAssay data set
NPT1276	Organism	Gibberella zeae	Gibberella zeae	IC50	=	54400	nM	PubChem BioAssay data set
NPT826	Organism	Magnaporthe oryzae	Magnaporthe oryzae	ED50	>	50	ug/ml	11975483
NPT21	Organism	Aspergillus niger	Aspergillus niger	ED50	>	50	ug/ml	19601607
NPT2	Others	Unspecified		ED50	>	50	ug/ml	19705860
NPT1278	Organism	Fusarium culmorum	Fusarium culmorum	IC50	=	890	nM	20350950
NPT1278	Organism	Fusarium culmorum	Fusarium culmorum	MIC	=	7200	nM	20350950

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 NPC474498 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	290
0.1-0.2	1479
0.2-0.3	5571
0.3-0.4	7986
0.4-0.5	4710
0.5-0.6	9138
0.6-0.7	1674
0.7-0.8	41
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7571	Intermediate Similarity	NPC206736
0.7571	Intermediate Similarity	NPC195766
0.7487	Intermediate Similarity	NPC45072
0.743	Intermediate Similarity	NPC329837
0.7389	Intermediate Similarity	NPC271388
0.7389	Intermediate Similarity	NPC119649
0.7389	Intermediate Similarity	NPC205255
0.7389	Intermediate Similarity	NPC230956
0.7389	Intermediate Similarity	NPC235143
0.7348	Intermediate Similarity	NPC80759
0.7348	Intermediate Similarity	NPC79402
0.7333	Intermediate Similarity	NPC221864
0.733	Intermediate Similarity	NPC276665
0.733	Intermediate Similarity	NPC265473
0.7288	Intermediate Similarity	NPC52475
0.7258	Intermediate Similarity	NPC231371
0.7247	Intermediate Similarity	NPC18614
0.7229	Intermediate Similarity	NPC246991
0.7228	Intermediate Similarity	NPC193853
0.7228	Intermediate Similarity	NPC223077
0.7228	Intermediate Similarity	NPC68328
0.7228	Intermediate Similarity	NPC56887
0.7216	Intermediate Similarity	NPC474499
0.7196	Intermediate Similarity	NPC470422
0.7181	Intermediate Similarity	NPC277865
0.7174	Intermediate Similarity	NPC209377
0.7143	Intermediate Similarity	NPC474857
0.7128	Intermediate Similarity	NPC474051
0.7128	Intermediate Similarity	NPC228040
0.7101	Intermediate Similarity	NPC139335
0.7098	Intermediate Similarity	NPC151292
0.7098	Intermediate Similarity	NPC180253
0.7098	Intermediate Similarity	NPC219170
0.7091	Intermediate Similarity	NPC105031
0.7072	Intermediate Similarity	NPC123323
0.7068	Intermediate Similarity	NPC264922
0.7048	Intermediate Similarity	NPC8058
0.7041	Intermediate Similarity	NPC259350
0.7041	Intermediate Similarity	NPC223236
0.7005	Intermediate Similarity	NPC476565
0.7	Intermediate Similarity	NPC470565
0.6995	Remote Similarity	NPC276060
0.699	Remote Similarity	NPC191606
0.6989	Remote Similarity	NPC24465
0.6984	Remote Similarity	NPC239775
0.6974	Remote Similarity	NPC22928
0.6961	Remote Similarity	NPC275027
0.6957	Remote Similarity	NPC7393
0.6952	Remote Similarity	NPC264850
0.6952	Remote Similarity	NPC13916
0.6952	Remote Similarity	NPC195392
0.6946	Remote Similarity	NPC82299
0.6911	Remote Similarity	NPC470562
0.6906	Remote Similarity	NPC127402
0.6905	Remote Similarity	NPC473221
0.6902	Remote Similarity	NPC235628
0.6902	Remote Similarity	NPC79328
0.6897	Remote Similarity	NPC296898
0.6891	Remote Similarity	NPC86678
0.6878	Remote Similarity	NPC49315
0.6878	Remote Similarity	NPC204908
0.6878	Remote Similarity	NPC83198
0.6875	Remote Similarity	NPC470560
0.6864	Remote Similarity	NPC215300
0.6856	Remote Similarity	NPC257269
0.6848	Remote Similarity	NPC476633
0.6845	Remote Similarity	NPC170485
0.6842	Remote Similarity	NPC282508
0.6842	Remote Similarity	NPC118274
0.6842	Remote Similarity	NPC168753
0.6816	Remote Similarity	NPC234318
0.6807	Remote Similarity	NPC471314
0.6807	Remote Similarity	NPC471315
0.6805	Remote Similarity	NPC53781
0.6804	Remote Similarity	NPC99723
0.6804	Remote Similarity	NPC474507
0.6804	Remote Similarity	NPC477568
0.6804	Remote Similarity	NPC215747
0.6804	Remote Similarity	NPC119068
0.6804	Remote Similarity	NPC192939
0.6804	Remote Similarity	NPC40496
0.68	Remote Similarity	NPC29472
0.6793	Remote Similarity	NPC107602
0.6791	Remote Similarity	NPC60186
0.6789	Remote Similarity	NPC182257
0.6788	Remote Similarity	NPC263507
0.6788	Remote Similarity	NPC134413
0.6788	Remote Similarity	NPC271958
0.6788	Remote Similarity	NPC102639
0.6788	Remote Similarity	NPC45112
0.6786	Remote Similarity	NPC113495
0.6786	Remote Similarity	NPC293801
0.6784	Remote Similarity	NPC254000
0.6784	Remote Similarity	NPC294244
0.6782	Remote Similarity	NPC37410
0.678	Remote Similarity	NPC131379
0.6772	Remote Similarity	NPC269383
0.6772	Remote Similarity	NPC151030
0.6771	Remote Similarity	NPC152680
0.6771	Remote Similarity	NPC232386
0.6771	Remote Similarity	NPC190783
0.6769	Remote Similarity	NPC230276
0.6765	Remote Similarity	NPC38017
0.6757	Remote Similarity	NPC29647
0.6753	Remote Similarity	NPC260118
0.6744	Remote Similarity	NPC160623
0.6744	Remote Similarity	NPC15543
0.6743	Remote Similarity	NPC170328
0.6743	Remote Similarity	NPC206525
0.6743	Remote Similarity	NPC133463
0.6743	Remote Similarity	NPC191462
0.6743	Remote Similarity	NPC472648
0.6743	Remote Similarity	NPC472647
0.6743	Remote Similarity	NPC472649
0.6735	Remote Similarity	NPC28425
0.6726	Remote Similarity	NPC138248
0.6726	Remote Similarity	NPC213529
0.6726	Remote Similarity	NPC228503
0.672	Remote Similarity	NPC13504
0.672	Remote Similarity	NPC196447
0.672	Remote Similarity	NPC212794
0.672	Remote Similarity	NPC253043
0.672	Remote Similarity	NPC96603
0.672	Remote Similarity	NPC78222
0.672	Remote Similarity	NPC477563
0.672	Remote Similarity	NPC306843
0.672	Remote Similarity	NPC136508
0.6717	Remote Similarity	NPC57036
0.6716	Remote Similarity	NPC85381
0.6716	Remote Similarity	NPC322424
0.6705	Remote Similarity	NPC56329
0.6705	Remote Similarity	NPC266006
0.6705	Remote Similarity	NPC242715
0.6705	Remote Similarity	NPC472646
0.6705	Remote Similarity	NPC22902
0.6705	Remote Similarity	NPC71465
0.6701	Remote Similarity	NPC265383
0.6701	Remote Similarity	NPC173416
0.6701	Remote Similarity	NPC148709
0.6701	Remote Similarity	NPC476577
0.67	Remote Similarity	NPC41122
0.67	Remote Similarity	NPC318805
0.67	Remote Similarity	NPC214901
0.6686	Remote Similarity	NPC258780
0.6686	Remote Similarity	NPC278955
0.6686	Remote Similarity	NPC105718
0.6685	Remote Similarity	NPC476151
0.6685	Remote Similarity	NPC114124
0.6684	Remote Similarity	NPC110374
0.6684	Remote Similarity	NPC289743
0.6684	Remote Similarity	NPC119579
0.6683	Remote Similarity	NPC99937
0.6683	Remote Similarity	NPC186546
0.6683	Remote Similarity	NPC476576
0.6683	Remote Similarity	NPC475702
0.6667	Remote Similarity	NPC275061
0.6667	Remote Similarity	NPC16357
0.6667	Remote Similarity	NPC471804
0.6667	Remote Similarity	NPC324144
0.6667	Remote Similarity	NPC132804
0.6667	Remote Similarity	NPC1229
0.6667	Remote Similarity	NPC243996
0.6667	Remote Similarity	NPC302245
0.6667	Remote Similarity	NPC184302
0.6667	Remote Similarity	NPC469610
0.6667	Remote Similarity	NPC95426
0.6667	Remote Similarity	NPC220344
0.6667	Remote Similarity	NPC471812
0.665	Remote Similarity	NPC82763
0.665	Remote Similarity	NPC28160
0.665	Remote Similarity	NPC220369
0.6649	Remote Similarity	NPC474931
0.6649	Remote Similarity	NPC145832
0.6649	Remote Similarity	NPC306555
0.6649	Remote Similarity	NPC81218
0.6649	Remote Similarity	NPC204947
0.6649	Remote Similarity	NPC117188
0.6649	Remote Similarity	NPC158376
0.6649	Remote Similarity	NPC205421
0.6649	Remote Similarity	NPC12053
0.6649	Remote Similarity	NPC66678
0.6649	Remote Similarity	NPC202839
0.6648	Remote Similarity	NPC30632
0.6648	Remote Similarity	NPC470917
0.6647	Remote Similarity	NPC8899
0.6634	Remote Similarity	NPC470099
0.6634	Remote Similarity	NPC39409
0.6634	Remote Similarity	NPC470100
0.6633	Remote Similarity	NPC311936
0.6633	Remote Similarity	NPC65312
0.6633	Remote Similarity	NPC139783
0.6632	Remote Similarity	NPC19520
0.6632	Remote Similarity	NPC472032
0.6632	Remote Similarity	NPC149090
0.6632	Remote Similarity	NPC208280
0.6632	Remote Similarity	NPC477115
0.6631	Remote Similarity	NPC306366
0.6631	Remote Similarity	NPC156348
0.6629	Remote Similarity	NPC273623
0.6629	Remote Similarity	NPC125649

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474498 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	817
0.2-0.3	1025
0.3-0.4	2543
0.4-0.5	2708
0.5-0.6	1586
0.6-0.7	273
0.7-0.8	8
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
0.7644	Intermediate Similarity	NPD1714	Approved
0.7644	Intermediate Similarity	NPD1715	Phase 1
0.7527	Intermediate Similarity	NPD5822	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD6312	Discontinued
0.7287	Intermediate Similarity	NPD3303	Discontinued
0.7213	Intermediate Similarity	NPD3365	Discontinued
0.7011	Intermediate Similarity	NPD4055	Discovery
0.7	Intermediate Similarity	NPD4005	Discontinued
0.6995	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD1555	Discontinued
0.6868	Remote Similarity	NPD3579	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD1850	Phase 3
0.6831	Remote Similarity	NPD3796	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD4064	Discontinued
0.6824	Remote Similarity	NPD1024	Discontinued
0.6806	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD5800	Discontinued
0.6788	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD3337	Discontinued
0.6766	Remote Similarity	NPD1669	Approved
0.6755	Remote Similarity	NPD6746	Phase 2
0.6753	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.674	Remote Similarity	NPD6090	Discontinued
0.6724	Remote Similarity	NPD4097	Suspended
0.6721	Remote Similarity	NPD6056	Approved
0.6721	Remote Similarity	NPD6057	Approved
0.6685	Remote Similarity	NPD4675	Approved
0.6685	Remote Similarity	NPD4678	Approved
0.6685	Remote Similarity	NPD5617	Suspended
0.6683	Remote Similarity	NPD4361	Phase 2
0.6683	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5623	Approved
0.6632	Remote Similarity	NPD5649	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4357	Discontinued
0.6629	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD2986	Phase 2
0.6629	Remote Similarity	NPD2989	Phase 2
0.6628	Remote Similarity	NPD4625	Phase 3
0.6615	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD4931	Phase 2
0.6598	Remote Similarity	NPD4873	Discontinued
0.6583	Remote Similarity	NPD3119	Phase 1
0.6583	Remote Similarity	NPD3120	Approved
0.6576	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD8054	Approved
0.6566	Remote Similarity	NPD8053	Approved
0.6561	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD6072	Discontinued
0.6559	Remote Similarity	NPD5090	Approved
0.6559	Remote Similarity	NPD5089	Approved
0.6557	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD4017	Approved
0.6538	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7041	Phase 2
0.6536	Remote Similarity	NPD2170	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD3819	Phase 2
0.6534	Remote Similarity	NPD2157	Approved
0.649	Remote Similarity	NPD7590	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD3364	Phase 3
0.6465	Remote Similarity	NPD4012	Approved
0.6464	Remote Similarity	NPD1718	Discontinued
0.6461	Remote Similarity	NPD4108	Discontinued
0.6457	Remote Similarity	NPD7477	Discontinued
0.6457	Remote Similarity	NPD2674	Phase 3
0.645	Remote Similarity	NPD5565	Discontinued
0.6444	Remote Similarity	NPD2808	Discontinued
0.644	Remote Similarity	NPD5709	Phase 3
0.6429	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.642	Remote Similarity	NPD2238	Phase 2
0.6417	Remote Similarity	NPD6502	Phase 2
0.6413	Remote Similarity	NPD4123	Phase 3
0.6406	Remote Similarity	NPD4666	Phase 3
0.6402	Remote Similarity	NPD5929	Approved
0.64	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD6815	Approved
0.639	Remote Similarity	NPD4360	Phase 2
0.639	Remote Similarity	NPD4363	Phase 3
0.639	Remote Similarity	NPD4771	Phase 2
0.6389	Remote Similarity	NPD2376	Approved
0.6389	Remote Similarity	NPD2378	Approved
0.6389	Remote Similarity	NPD2377	Approved
0.6382	Remote Similarity	NPD2166	Phase 3
0.6378	Remote Similarity	NPD8099	Discontinued
0.6378	Remote Similarity	NPD1159	Approved
0.6378	Remote Similarity	NPD8252	Approved
0.6378	Remote Similarity	NPD8251	Approved
0.6364	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD8156	Discontinued
0.6339	Remote Similarity	NPD3692	Discontinued
0.6339	Remote Similarity	NPD1835	Phase 1
0.6335	Remote Similarity	NPD6788	Approved
0.6335	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD7447	Phase 1
0.6324	Remote Similarity	NPD4584	Approved
0.6322	Remote Similarity	NPD1712	Approved
0.6321	Remote Similarity	NPD1413	Approved
0.6321	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD1414	Approved
0.6316	Remote Similarity	NPD2230	Approved
0.6316	Remote Similarity	NPD2233	Approved
0.6316	Remote Similarity	NPD2232	Approved
0.6313	Remote Similarity	NPD1716	Phase 3
0.6313	Remote Similarity	NPD5557	Phase 1
0.631	Remote Similarity	NPD1972	Approved
0.631	Remote Similarity	NPD1973	Approved
0.631	Remote Similarity	NPD1969	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD3144	Approved
0.6307	Remote Similarity	NPD3145	Approved
0.6305	Remote Similarity	NPD1339	Discontinued
0.6296	Remote Similarity	NPD7438	Suspended
0.6296	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD3909	Discontinued
0.6293	Remote Similarity	NPD3601	Discontinued
0.6286	Remote Similarity	NPD4908	Phase 1
0.6284	Remote Similarity	NPD6331	Phase 2
0.6283	Remote Similarity	NPD2560	Approved
0.6283	Remote Similarity	NPD2563	Approved
0.6281	Remote Similarity	NPD2167	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD2168	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD2169	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD4749	Approved
0.6279	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD4475	Approved
0.6271	Remote Similarity	NPD4474	Approved
0.627	Remote Similarity	NPD7212	Phase 2
0.627	Remote Similarity	NPD7213	Phase 3
0.6264	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD4591	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD4590	Approved
0.6262	Remote Similarity	NPD5984	Phase 2
0.6256	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5651	Approved
0.625	Remote Similarity	NPD5652	Approved
0.625	Remote Similarity	NPD5650	Approved
0.6244	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD2161	Phase 2
0.6237	Remote Similarity	NPD7129	Suspended
0.6235	Remote Similarity	NPD2667	Approved
0.6235	Remote Similarity	NPD4589	Approved
0.6235	Remote Similarity	NPD2668	Approved
0.6223	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD3555	Approved
0.6222	Remote Similarity	NPD4536	Approved
0.6222	Remote Similarity	NPD3552	Approved
0.6222	Remote Similarity	NPD3553	Approved
0.6222	Remote Similarity	NPD4538	Approved
0.6222	Remote Similarity	NPD3554	Approved
0.6222	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6219	Remote Similarity	NPD1361	Discontinued
0.6219	Remote Similarity	NPD1381	Clinical (unspecified phase)
0.6219	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD6666	Approved
0.6216	Remote Similarity	NPD6667	Approved
0.6215	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.62	Remote Similarity	NPD1717	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD6894	Phase 1
0.619	Remote Similarity	NPD5544	Approved
0.6188	Remote Similarity	NPD5788	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD5588	Approved
0.6181	Remote Similarity	NPD5095	Phase 3
0.6181	Remote Similarity	NPD5096	Phase 3
0.618	Remote Similarity	NPD840	Approved
0.618	Remote Similarity	NPD839	Approved
0.6166	Remote Similarity	NPD7773	Phase 2
0.6163	Remote Similarity	NPD1610	Phase 2
0.6162	Remote Similarity	NPD2219	Phase 1
0.6162	Remote Similarity	NPD5880	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD4914	Approved
0.6158	Remote Similarity	NPD3027	Phase 3
0.6158	Remote Similarity	NPD2372	Approved
0.6147	Remote Similarity	NPD7827	Phase 1
0.6146	Remote Similarity	NPD7906	Approved
0.6146	Remote Similarity	NPD4113	Discontinued
0.6142	Remote Similarity	NPD2970	Approved
0.6142	Remote Similarity	NPD2969	Approved
0.6134	Remote Similarity	NPD7833	Phase 2
0.6134	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD7831	Phase 2
0.6133	Remote Similarity	NPD696	Discontinued
0.6133	Remote Similarity	NPD2200	Suspended
0.6129	Remote Similarity	NPD7124	Phase 2
0.6129	Remote Similarity	NPD5058	Phase 3
0.6126	Remote Similarity	NPD2789	Approved
0.612	Remote Similarity	NPD1375	Discontinued
0.6117	Remote Similarity	NPD4319	Phase 2
0.6111	Remote Similarity	NPD654	Phase 3
0.6111	Remote Similarity	NPD7162	Approved
0.6111	Remote Similarity	NPD2489	Approved
0.6111	Remote Similarity	NPD2898	Approved
0.6111	Remote Similarity	NPD27	Approved
0.6105	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD5811	Approved
0.61	Remote Similarity	NPD3933	Discontinued
0.6099	Remote Similarity	NPD5960	Phase 3
0.6096	Remote Similarity	NPD6087	Phase 1

Structure

NPC474498 OpenBabel07101718242D 29 31 0 0 1 0 0 0 0 0999 V2000 -0.8894 -4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -5.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -3.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 Cl 0 0 0 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 2.4052 -3.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44562121
ChEMBL	CHEMBL470091
ZINC

Physicochemical Properties

Molecular Weight:	437.08
ALogP:	2.3312
MLogP:	2.89
XLogP:	2.539
# Rotatable Bonds:	14
Polar Surface Area:	102.51
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	29

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