NPASS Natural Product

Natural Product: NPC315210

Natural Product ID:	NPC315210
Common Name:	2-[(4E)-4-[(2Z,4E)-6-(2,5-Dimethylspiro[4,9-Dioxabicyclo[3.3.1]Non-7-Ene-6,2'-Oxirane]-3-Yl)-1-Hydroxy-4-Methylhepta-2,4-Dienylidene]-1-(5-Hydroxy-6-Methyloxan-2-Yl)-3,5-Dioxopyrrolidin-2-Yl]-N-Methylpropanamide
IUPAC Name:	2-[(4E)-4-[(2Z,4E)-6-(2,5-dimethylspiro[4,9-dioxabicyclo[3.3.1]non-7-ene-6,2'-oxirane]-3-yl)-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
Synonyms:
Molecular Formula:	C32H44N2O9
Standard InCHIKey:	KVTPRMVXYZKLIG-UGUDKILOSA-N
Standard InCHI:	InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8-,16-14+,25-22+
Canonical SMILES:	CN=C(C(C1C(=O)/C(=C(/C=CC(=CC(C2OC3(C)OC(C2C)C=CC23OC2)C)C)O)/C(=O)N1C1CCC(C(O1)C)O)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO15003	Streptomyces lydicus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO15003.9	Streptomyces lydicus nrrl 2433	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	51

Activity Type	# Activity
Cell Line	51

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	100000	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 NPC315210 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	99
0.1-0.2	548
0.2-0.3	2303
0.3-0.4	15400
0.4-0.5	10875
0.5-0.6	1537
0.6-0.7	119
0.7-0.8	2
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC315848
0.8042	Intermediate Similarity	NPC304299
0.8042	Intermediate Similarity	NPC475278
0.8042	Intermediate Similarity	NPC309450
0.8042	Intermediate Similarity	NPC247776
0.8042	Intermediate Similarity	NPC475266
0.7926	Intermediate Similarity	NPC36254
0.7793	Intermediate Similarity	NPC71866
0.6806	Remote Similarity	NPC469494
0.6763	Remote Similarity	NPC103391
0.6763	Remote Similarity	NPC472536
0.6713	Remote Similarity	NPC315188
0.6667	Remote Similarity	NPC29501
0.6643	Remote Similarity	NPC477140
0.6643	Remote Similarity	NPC477143
0.6619	Remote Similarity	NPC478024
0.6597	Remote Similarity	NPC469515
0.6522	Remote Similarity	NPC24389
0.649	Remote Similarity	NPC314361
0.6486	Remote Similarity	NPC473249
0.6481	Remote Similarity	NPC314050
0.6481	Remote Similarity	NPC315809
0.6443	Remote Similarity	NPC477793
0.6443	Remote Similarity	NPC329919
0.6429	Remote Similarity	NPC170375
0.6424	Remote Similarity	NPC120335
0.6419	Remote Similarity	NPC313173
0.6405	Remote Similarity	NPC99864
0.6403	Remote Similarity	NPC298484
0.6392	Remote Similarity	NPC142761
0.6383	Remote Similarity	NPC469865
0.637	Remote Similarity	NPC175531
0.6357	Remote Similarity	NPC251122
0.634	Remote Similarity	NPC120420
0.6331	Remote Similarity	NPC474099
0.6327	Remote Similarity	NPC273185
0.6316	Remote Similarity	NPC316401
0.6304	Remote Similarity	NPC154601
0.6303	Remote Similarity	NPC475342
0.6301	Remote Similarity	NPC473808
0.6299	Remote Similarity	NPC471256
0.6287	Remote Similarity	NPC322372
0.6287	Remote Similarity	NPC327517
0.6287	Remote Similarity	NPC319334
0.6287	Remote Similarity	NPC317377
0.6287	Remote Similarity	NPC321485
0.6284	Remote Similarity	NPC66855
0.6277	Remote Similarity	NPC474827
0.6277	Remote Similarity	NPC68001
0.6277	Remote Similarity	NPC199831
0.6277	Remote Similarity	NPC474828
0.6269	Remote Similarity	NPC167380
0.625	Remote Similarity	NPC313234
0.6218	Remote Similarity	NPC230889
0.6214	Remote Similarity	NPC475150
0.6214	Remote Similarity	NPC207820
0.6204	Remote Similarity	NPC474244
0.6197	Remote Similarity	NPC476875
0.6194	Remote Similarity	NPC121857
0.6184	Remote Similarity	NPC316205
0.6184	Remote Similarity	NPC315387
0.6174	Remote Similarity	NPC316133
0.6174	Remote Similarity	NPC314629
0.6174	Remote Similarity	NPC318445
0.6173	Remote Similarity	NPC61717
0.6173	Remote Similarity	NPC244380
0.617	Remote Similarity	NPC473578
0.6159	Remote Similarity	NPC476877
0.6159	Remote Similarity	NPC314282
0.6154	Remote Similarity	NPC314550
0.6149	Remote Similarity	NPC156379
0.6149	Remote Similarity	NPC315915
0.6149	Remote Similarity	NPC475383
0.6148	Remote Similarity	NPC52820
0.6144	Remote Similarity	NPC477988
0.6143	Remote Similarity	NPC251330
0.6135	Remote Similarity	NPC135121
0.6135	Remote Similarity	NPC130714
0.6133	Remote Similarity	NPC314451
0.6133	Remote Similarity	NPC314512
0.6133	Remote Similarity	NPC313333
0.6133	Remote Similarity	NPC313342
0.6127	Remote Similarity	NPC469603
0.6125	Remote Similarity	NPC470886
0.6115	Remote Similarity	NPC133420
0.6111	Remote Similarity	NPC477217
0.6111	Remote Similarity	NPC201244
0.6099	Remote Similarity	NPC470072
0.6096	Remote Similarity	NPC27413
0.6096	Remote Similarity	NPC59751
0.6096	Remote Similarity	NPC271621
0.6093	Remote Similarity	NPC309525
0.6093	Remote Similarity	NPC471263
0.6071	Remote Similarity	NPC477398
0.6071	Remote Similarity	NPC476876
0.6071	Remote Similarity	NPC271269
0.6071	Remote Similarity	NPC201128
0.6067	Remote Similarity	NPC315783
0.6054	Remote Similarity	NPC235625
0.6053	Remote Similarity	NPC247902
0.6053	Remote Similarity	NPC262880
0.6049	Remote Similarity	NPC214821
0.6049	Remote Similarity	NPC298067
0.6048	Remote Similarity	NPC100612
0.6048	Remote Similarity	NPC113620
0.6048	Remote Similarity	NPC174336
0.6048	Remote Similarity	NPC187497
0.6048	Remote Similarity	NPC475599
0.604	Remote Similarity	NPC160688
0.6029	Remote Similarity	NPC265662
0.6027	Remote Similarity	NPC7905
0.6027	Remote Similarity	NPC172197
0.6027	Remote Similarity	NPC315652
0.6027	Remote Similarity	NPC274293
0.6026	Remote Similarity	NPC470653
0.6026	Remote Similarity	NPC470654
0.6026	Remote Similarity	NPC78189
0.6026	Remote Similarity	NPC470650
0.6014	Remote Similarity	NPC470788
0.6014	Remote Similarity	NPC241050
0.6014	Remote Similarity	NPC188785
0.6	Remote Similarity	NPC64168
0.6	Remote Similarity	NPC469739
0.6	Remote Similarity	NPC36463
0.6	Remote Similarity	NPC477220
0.6	Remote Similarity	NPC469604
0.6	Remote Similarity	NPC298005
0.5988	Remote Similarity	NPC162104
0.5988	Remote Similarity	NPC265699
0.5988	Remote Similarity	NPC475527
0.5987	Remote Similarity	NPC315058
0.5986	Remote Similarity	NPC475642
0.5986	Remote Similarity	NPC6531
0.5986	Remote Similarity	NPC316325
0.5976	Remote Similarity	NPC201899
0.5976	Remote Similarity	NPC471674
0.5974	Remote Similarity	NPC313962
0.5972	Remote Similarity	NPC58281
0.5971	Remote Similarity	NPC475149
0.5971	Remote Similarity	NPC471097
0.597	Remote Similarity	NPC320552
0.596	Remote Similarity	NPC471255
0.596	Remote Similarity	NPC16709
0.5959	Remote Similarity	NPC272166
0.5957	Remote Similarity	NPC475918
0.5956	Remote Similarity	NPC475503
0.5949	Remote Similarity	NPC472430
0.5946	Remote Similarity	NPC296361
0.5946	Remote Similarity	NPC201889
0.5946	Remote Similarity	NPC106791
0.5935	Remote Similarity	NPC41162
0.5929	Remote Similarity	NPC173690
0.5929	Remote Similarity	NPC80439
0.5929	Remote Similarity	NPC279833
0.5929	Remote Similarity	NPC6271
0.5924	Remote Similarity	NPC291759
0.5918	Remote Similarity	NPC296043
0.5918	Remote Similarity	NPC30196
0.5915	Remote Similarity	NPC271562
0.5915	Remote Similarity	NPC477519
0.5912	Remote Similarity	NPC476344
0.5912	Remote Similarity	NPC473683
0.5912	Remote Similarity	NPC475646
0.5909	Remote Similarity	NPC158672
0.5909	Remote Similarity	NPC1702
0.5906	Remote Similarity	NPC297145
0.5906	Remote Similarity	NPC197743
0.5897	Remote Similarity	NPC139585
0.5897	Remote Similarity	NPC261730
0.5894	Remote Similarity	NPC471262
0.589	Remote Similarity	NPC141669
0.589	Remote Similarity	NPC197682
0.589	Remote Similarity	NPC298469
0.589	Remote Similarity	NPC130124
0.589	Remote Similarity	NPC5485
0.589	Remote Similarity	NPC193471
0.589	Remote Similarity	NPC193579
0.5887	Remote Similarity	NPC470073
0.5887	Remote Similarity	NPC205176
0.5886	Remote Similarity	NPC472428
0.5882	Remote Similarity	NPC189764
0.5882	Remote Similarity	NPC329401
0.5882	Remote Similarity	NPC477987
0.5882	Remote Similarity	NPC150041
0.5878	Remote Similarity	NPC329216
0.5876	Remote Similarity	NPC40234
0.5874	Remote Similarity	NPC171734
0.587	Remote Similarity	NPC133591
0.5867	Remote Similarity	NPC11379
0.5867	Remote Similarity	NPC470652
0.5866	Remote Similarity	NPC26108
0.5862	Remote Similarity	NPC30911
0.5862	Remote Similarity	NPC168758
0.5862	Remote Similarity	NPC181510
0.5862	Remote Similarity	NPC316984
0.5862	Remote Similarity	NPC47857
0.5858	Remote Similarity	NPC473341
0.5849	Remote Similarity	NPC477400
0.5849	Remote Similarity	NPC82129
0.5848	Remote Similarity	NPC316244

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315210 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	96
0.1-0.2	314
0.2-0.3	1610
0.3-0.4	4618
0.4-0.5	2246
0.5-0.6	252
0.6-0.7	25
0.7-0.8	0
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
0.6644	Remote Similarity	NPD8273	Phase 1
0.6552	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD7623	Phase 3
0.6486	Remote Similarity	NPD7746	Phase 1
0.6486	Remote Similarity	NPD7747	Phase 1
0.6429	Remote Similarity	NPD7601	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD8415	Approved
0.637	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD8390	Approved
0.6358	Remote Similarity	NPD8392	Approved
0.6358	Remote Similarity	NPD8391	Approved
0.6301	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.62	Remote Similarity	NPD8451	Approved
0.6197	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD7642	Approved
0.6159	Remote Similarity	NPD8448	Approved
0.6159	Remote Similarity	NPD8074	Phase 3
0.6133	Remote Similarity	NPD8342	Approved
0.6133	Remote Similarity	NPD8340	Approved
0.6133	Remote Similarity	NPD8341	Approved
0.6133	Remote Similarity	NPD8299	Approved
0.6067	Remote Similarity	NPD7830	Approved
0.6067	Remote Similarity	NPD7829	Approved
0.6054	Remote Similarity	NPD7641	Discontinued
0.5986	Remote Similarity	NPD7500	Approved
0.5976	Remote Similarity	NPD8414	Discontinued
0.5963	Remote Similarity	NPD8384	Approved
0.5959	Remote Similarity	NPD1000	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD8417	Discontinued
0.5903	Remote Similarity	NPD6421	Discontinued
0.5893	Remote Similarity	NPD7613	Discontinued
0.5862	Remote Similarity	NPD2204	Approved
0.5789	Remote Similarity	NPD8080	Discontinued
0.5772	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD6681	Discovery
0.5755	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5753	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5741	Remote Similarity	NPD8172	Phase 2
0.5741	Remote Similarity	NPD8173	Phase 2
0.5724	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5724	Remote Similarity	NPD8444	Approved
0.5723	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD1407	Approved
0.5695	Remote Similarity	NPD2132	Phase 3
0.5686	Remote Similarity	NPD6436	Phase 3
0.5671	Remote Similarity	NPD6077	Discontinued
0.5667	Remote Similarity	NPD7505	Discontinued
0.5655	Remote Similarity	NPD8323	Discontinued
0.5621	Remote Similarity	NPD8513	Phase 3
0.5617	Remote Similarity	NPD8416	Discontinued

Structure

CID315210 OpenBabel06191716132D 43 47 0 0 1 0 0 0 0 0999 V2000 1.4353 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 2.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -2.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -1.2139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1052 -2.4825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6262 1.6312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5474 -0.4902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5474 -1.4707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5269 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -3.0068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8491 -0.4902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5518 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 0.9751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0616 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.7139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4223 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -1.5068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6703 -1.0068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1510 3.2464 0.0000 N 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 3.3965 -1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 2.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -2.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 -1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 31 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 15 40 1 0 0 0 0 17 28 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 42 1 0 0 0 0 24 34 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 37 2 0 0 0 0 28 43 1 0 0 0 0 29 33 2 3 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 39 2 0 0 0 0 31 32 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54690173
ChEMBL	CHEMBL1993218
ZINC

Physicochemical Properties

Molecular Weight:	600.30
ALogP:	-1.1236
MLogP:	3.77
XLogP:	2.925
# Rotatable Bonds:	17
Polar Surface Area:	150.65
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	43

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