NPASS Natural Product

Natural Product: NPC287572

Natural Product ID:	NPC287572
Common Name:	Latrunculin A
IUPAC Name:	(4R)-4-[(1R,4S,5Z,7E,11Z,15R,17R)-17-hydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,7,11-trien-17-yl]-1,3-thiazolidin-2-one
Synonyms:
Molecular Formula:	C22H31NO5S
Standard InCHIKey:	DDVBPZROPPMBLW-IZGXTMSKSA-N
Standard InCHI:	InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
Canonical SMILES:	C/C/1=C/C(=O)O[C@@H]2C[C@@H](CC[C@@H](/C=CC=CCC1)C)O[C@@](C2)(O)[C@@H]1CSC(=N1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Collection Time	Reference
NPO3492	Negombata magnifica	Species	Latrunculiidae	Eukaryota	sand-covered bottom at -10 to -15 m at Hurghada, on the Egyptian Red Sea coast	2003-JUN	PMID[18298079]
NPO3492	Negombata magnifica	Species	Latrunculiidae	Eukaryota			PMID[15217296]
NPO19376	Cacospongia mycofijiensis	Species	Thorectidae	Eukaryota			PMID[18942825]
NPO3492	Negombata magnifica	Species	Latrunculiidae	Eukaryota			PMID[18942825]
NPO10473	Spongia rimosa	Species	Spongiidae	Eukaryota			UNPD*
NPO19376	Cacospongia mycofijiensis	Species	Thorectidae	Eukaryota			PMID[22129061]

Biological Activity

Activity Type	# Activity
GI50	57
IC50	15
Kd	2
MIC	1
Others	6

Activity Type	# Activity
Cell Line	71
Organism	2
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	500	nM	18298079
NPT2	Others	Unspecified		IC50	=	6700	nM	18298079
NPT2	Others	Unspecified		IC50	=	25000	nM	18298079
NPT396	Cell Line	T47D	Homo sapiens	Activity	<	20	%	18298079
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.06	ug/ml	8350092
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	0.06	ug/ml	8350092
NPT168	Cell Line	P388	Mus musculus	IC50	=	4.1	ug/ml	8350092
NPT2	Others	Unspecified		IC50	=	0.1	ug/ml	8350092
NPT168	Cell Line	P388	Mus musculus	IC50	=	4.1	ug/ml	10.1021/np50082a019
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	15.6	ug/ml	10.1021/np50082a019
NPT2	Others	Unspecified		Inhibition	=	50	%	10.1021/np50082a019
NPT2657	Cell Line	A10	Rattus norvegicus	Activity	=	0.5	ug/ml	15217296
NPT730	Cell Line	MC-38	Mus musculus	IZ	=	9	mm	18942825
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1100	nM	18942825
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	2800	nM	18942825
NPT400	Cell Line	MDA-MB-435	Homo sapiens	Ratio IC50	=	2.5		18942825
NPT2	Others	Unspecified		Kd	=	170	nM	16372404
NPT2	Others	Unspecified		Kd	=	200	nM	16372404
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	479733448.6	nM	20684858
NPT2	Others	Unspecified		IC50	=	0.06	ug/ml	22129061
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	0.08	ug/ml	22129061
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	0.04	ug/ml	22129061
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	1.2	ug/ml	22129061
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	0.07	ug/ml	22129061
NPT368	Cell Line	SN12C	Homo sapiens	GI50		427.56	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		5069.91	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		2142.89	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		313.33	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		299.92	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		116.14	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		2773.32	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		3280.95	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		171	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		443.61	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		895.36	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		110.92	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		3341.95	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		1032.76	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		5834.45	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		178.24	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		3006.08	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		10000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		1409.29	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		484.17	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		83.37	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		610.94	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		264.24	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		653.13	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		10000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		564.94	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		3365.12	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		10000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		1096.48	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		1016.25	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		305.49	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		5248.07	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		563.64	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		2971.67	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		74.99	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		520	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		772.68	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		305.49	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		739.61	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		299.23	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		1279.38	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		4159.11	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		799.83	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		74.13	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		348.34	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		439.54	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		262.42	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		132.74	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		226.46	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		114.29	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		2511.89	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		437.52	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		271.64	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		416.87	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		1122.02	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		190.55	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		180.3	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 NPC287572 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	50
0.1-0.2	349
0.2-0.3	2132
0.3-0.4	15547
0.4-0.5	9890
0.5-0.6	2762
0.6-0.7	136
0.7-0.8	4
0.8-0.85	2
0.85-0.9	1
0.9-0.95	11
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC471636
0.9798	High Similarity	NPC101106
0.9798	High Similarity	NPC135216
0.951	High Similarity	NPC474891
0.9505	High Similarity	NPC250187
0.9417	High Similarity	NPC127578
0.9412	High Similarity	NPC476034
0.9412	High Similarity	NPC474969
0.9238	High Similarity	NPC273215
0.9238	High Similarity	NPC268327
0.9238	High Similarity	NPC279383
0.9238	High Similarity	NPC295444
0.92	High Similarity	NPC474873
0.9159	High Similarity	NPC477554
0.9151	High Similarity	NPC475988
0.9074	High Similarity	NPC477553
0.8991	High Similarity	NPC477555
0.8364	Intermediate Similarity	NPC474995
0.8214	Intermediate Similarity	NPC474984
0.7597	Intermediate Similarity	NPC477557
0.7206	Intermediate Similarity	NPC477556
0.7179	Intermediate Similarity	NPC29501
0.7025	Intermediate Similarity	NPC201968
0.686	Remote Similarity	NPC50694
0.6842	Remote Similarity	NPC175531
0.6723	Remote Similarity	NPC329305
0.6667	Remote Similarity	NPC113012
0.6667	Remote Similarity	NPC75523
0.6667	Remote Similarity	NPC122926
0.6637	Remote Similarity	NPC175614
0.6613	Remote Similarity	NPC65045
0.6579	Remote Similarity	NPC4834
0.6522	Remote Similarity	NPC270813
0.6514	Remote Similarity	NPC313658
0.6514	Remote Similarity	NPC316138
0.6496	Remote Similarity	NPC473289
0.6491	Remote Similarity	NPC475503
0.6471	Remote Similarity	NPC472433
0.6446	Remote Similarity	NPC24389
0.6435	Remote Similarity	NPC475646
0.6423	Remote Similarity	NPC43648
0.6406	Remote Similarity	NPC470000
0.6391	Remote Similarity	NPC477988
0.6387	Remote Similarity	NPC477001
0.6387	Remote Similarity	NPC477000
0.6364	Remote Similarity	NPC199382
0.6336	Remote Similarity	NPC329401
0.6336	Remote Similarity	NPC477987
0.6333	Remote Similarity	NPC475918
0.633	Remote Similarity	NPC471494
0.6325	Remote Similarity	NPC474985
0.6308	Remote Similarity	NPC111162
0.6308	Remote Similarity	NPC293550
0.6308	Remote Similarity	NPC477990
0.6308	Remote Similarity	NPC477989
0.6308	Remote Similarity	NPC323168
0.6303	Remote Similarity	NPC55336
0.629	Remote Similarity	NPC469865
0.6283	Remote Similarity	NPC319473
0.6279	Remote Similarity	NPC469515
0.6273	Remote Similarity	NPC311163
0.6262	Remote Similarity	NPC315731
0.6262	Remote Similarity	NPC8538
0.6262	Remote Similarity	NPC184208
0.625	Remote Similarity	NPC14537
0.625	Remote Similarity	NPC469880
0.6241	Remote Similarity	NPC477793
0.6241	Remote Similarity	NPC329919
0.6226	Remote Similarity	NPC139712
0.622	Remote Similarity	NPC469997
0.6207	Remote Similarity	NPC197294
0.6207	Remote Similarity	NPC288350
0.6207	Remote Similarity	NPC8098
0.6207	Remote Similarity	NPC173329
0.6207	Remote Similarity	NPC183449
0.6198	Remote Similarity	NPC473252
0.619	Remote Similarity	NPC471645
0.6179	Remote Similarity	NPC473578
0.6154	Remote Similarity	NPC476344
0.6154	Remote Similarity	NPC52820
0.6148	Remote Similarity	NPC315426
0.614	Remote Similarity	NPC471324
0.614	Remote Similarity	NPC114172
0.614	Remote Similarity	NPC206679
0.614	Remote Similarity	NPC476084
0.614	Remote Similarity	NPC476075
0.6136	Remote Similarity	NPC326386
0.6136	Remote Similarity	NPC477985
0.6136	Remote Similarity	NPC469494
0.6136	Remote Similarity	NPC471087
0.6134	Remote Similarity	NPC313234
0.6132	Remote Similarity	NPC474833
0.6129	Remote Similarity	NPC477997
0.6124	Remote Similarity	NPC138534
0.6124	Remote Similarity	NPC477986
0.6121	Remote Similarity	NPC150041
0.6116	Remote Similarity	NPC205176
0.6102	Remote Similarity	NPC203627
0.6102	Remote Similarity	NPC234542
0.6098	Remote Similarity	NPC475150
0.6095	Remote Similarity	NPC477202
0.6087	Remote Similarity	NPC159092
0.6087	Remote Similarity	NPC109406
0.6083	Remote Similarity	NPC325339
0.6083	Remote Similarity	NPC477198
0.6083	Remote Similarity	NPC474244
0.6083	Remote Similarity	NPC72401
0.6068	Remote Similarity	NPC195645
0.6068	Remote Similarity	NPC45313
0.6068	Remote Similarity	NPC165332
0.6068	Remote Similarity	NPC180722
0.6066	Remote Similarity	NPC82251
0.6061	Remote Similarity	NPC315783
0.6055	Remote Similarity	NPC471298
0.6053	Remote Similarity	NPC477865
0.6053	Remote Similarity	NPC477866
0.605	Remote Similarity	NPC473224
0.6048	Remote Similarity	NPC133625
0.6038	Remote Similarity	NPC477203
0.6038	Remote Similarity	NPC315394
0.6034	Remote Similarity	NPC470255
0.6034	Remote Similarity	NPC256570
0.6034	Remote Similarity	NPC256368
0.6034	Remote Similarity	NPC282088
0.6034	Remote Similarity	NPC17290
0.6034	Remote Similarity	NPC3568
0.6034	Remote Similarity	NPC54961
0.6034	Remote Similarity	NPC156782
0.6034	Remote Similarity	NPC157353
0.6034	Remote Similarity	NPC192066
0.6034	Remote Similarity	NPC158445
0.6019	Remote Similarity	NPC311369
0.6018	Remote Similarity	NPC472809
0.6018	Remote Similarity	NPC472378
0.6018	Remote Similarity	NPC472810
0.6017	Remote Similarity	NPC477719
0.6017	Remote Similarity	NPC477718
0.6	Remote Similarity	NPC263087
0.6	Remote Similarity	NPC471297
0.6	Remote Similarity	NPC299808
0.6	Remote Similarity	NPC471086
0.6	Remote Similarity	NPC472264
0.6	Remote Similarity	NPC474809
0.6	Remote Similarity	NPC67917
0.6	Remote Similarity	NPC314268
0.6	Remote Similarity	NPC118844
0.6	Remote Similarity	NPC198992
0.6	Remote Similarity	NPC27314
0.6	Remote Similarity	NPC32494
0.6	Remote Similarity	NPC72183
0.6	Remote Similarity	NPC106912
0.6	Remote Similarity	NPC31019
0.6	Remote Similarity	NPC175842
0.6	Remote Similarity	NPC2379
0.6	Remote Similarity	NPC230889
0.6	Remote Similarity	NPC477515
0.6	Remote Similarity	NPC110875
0.6	Remote Similarity	NPC316250
0.6	Remote Similarity	NPC313802
0.5984	Remote Similarity	NPC74035
0.5983	Remote Similarity	NPC205546
0.5983	Remote Similarity	NPC233273
0.5983	Remote Similarity	NPC189764
0.5983	Remote Similarity	NPC300710
0.5983	Remote Similarity	NPC50902
0.5982	Remote Similarity	NPC61527
0.598	Remote Similarity	NPC475004
0.5972	Remote Similarity	NPC193753
0.5972	Remote Similarity	NPC160222
0.5969	Remote Similarity	NPC316325
0.5966	Remote Similarity	NPC474440
0.5966	Remote Similarity	NPC132931
0.5965	Remote Similarity	NPC470734
0.5965	Remote Similarity	NPC133450
0.5963	Remote Similarity	NPC473339
0.5963	Remote Similarity	NPC475944
0.5963	Remote Similarity	NPC471552
0.5962	Remote Similarity	NPC329914
0.5962	Remote Similarity	NPC329890
0.5952	Remote Similarity	NPC21713
0.5952	Remote Similarity	NPC475608
0.5948	Remote Similarity	NPC59646
0.5948	Remote Similarity	NPC205034
0.5948	Remote Similarity	NPC476049
0.5948	Remote Similarity	NPC238090
0.5948	Remote Similarity	NPC162615
0.5948	Remote Similarity	NPC152778
0.5948	Remote Similarity	NPC472195
0.5948	Remote Similarity	NPC472196
0.5946	Remote Similarity	NPC471301
0.5946	Remote Similarity	NPC266718
0.5941	Remote Similarity	NPC472266
0.5935	Remote Similarity	NPC154601
0.5935	Remote Similarity	NPC93179
0.5932	Remote Similarity	NPC123141
0.5932	Remote Similarity	NPC255410
0.5929	Remote Similarity	NPC471796
0.5929	Remote Similarity	NPC45409
0.5926	Remote Similarity	NPC321728
0.5926	Remote Similarity	NPC226226

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC287572 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	70
0.1-0.2	265
0.2-0.3	2250
0.3-0.4	4482
0.4-0.5	1834
0.5-0.6	247
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9798	High Similarity	NPD4211	Phase 1
0.6885	Remote Similarity	NPD7505	Discontinued
0.6637	Remote Similarity	NPD4228	Discovery
0.6311	Remote Similarity	NPD6413	Approved
0.6181	Remote Similarity	NPD7625	Phase 1
0.6068	Remote Similarity	NPD7839	Suspended
0.6061	Remote Similarity	NPD7830	Approved
0.6061	Remote Similarity	NPD7829	Approved
0.6053	Remote Similarity	NPD6095	Approved
0.6053	Remote Similarity	NPD6094	Approved
0.6047	Remote Similarity	NPD7641	Discontinued
0.6015	Remote Similarity	NPD4480	Approved
0.6	Remote Similarity	NPD6421	Discontinued
0.597	Remote Similarity	NPD8451	Approved
0.5969	Remote Similarity	NPD7500	Approved
0.5966	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD8448	Approved
0.5913	Remote Similarity	NPD7838	Discovery
0.5913	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5912	Remote Similarity	NPD6914	Discontinued
0.5912	Remote Similarity	NPD8391	Approved
0.5912	Remote Similarity	NPD8392	Approved
0.5912	Remote Similarity	NPD8390	Approved
0.5909	Remote Similarity	NPD8444	Approved
0.5909	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD2259	Approved
0.5902	Remote Similarity	NPD2258	Approved
0.5873	Remote Similarity	NPD6420	Discontinued
0.5827	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5827	Remote Similarity	NPD1719	Phase 1
0.5821	Remote Similarity	NPD7642	Approved
0.5812	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5804	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD8342	Approved
0.5778	Remote Similarity	NPD8341	Approved
0.5778	Remote Similarity	NPD8340	Approved
0.5778	Remote Similarity	NPD8299	Approved
0.5776	Remote Similarity	NPD6698	Approved
0.5776	Remote Similarity	NPD46	Approved
0.5772	Remote Similarity	NPD1407	Approved
0.5735	Remote Similarity	NPD8273	Phase 1
0.5705	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.5703	Remote Similarity	NPD2204	Approved
0.5672	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD8415	Approved
0.563	Remote Similarity	NPD7623	Phase 3
0.563	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.5615	Remote Similarity	NPD1376	Discontinued

Structure

CID287572 OpenBabel06191716092D 29 31 0 0 1 0 0 0 0 0999 V2000 1.4048 2.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -1.7431 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 1.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8817 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9659 -0.7412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9116 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3243 0.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -1.1833 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 -2.5817 -0.8259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 29 1 0 0 0 0 15 1 1 6 0 0 0 17 10 1 6 0 0 0 17 28 1 0 0 0 0 18 12 1 1 0 0 0 18 27 1 0 0 0 0 19 14 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 1 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	445420
ChEMBL	CHEMBL404116
ZINC

Physicochemical Properties

Molecular Weight:	421.19
ALogP:	1.6763
MLogP:	3.11
XLogP:	4.524
# Rotatable Bonds:	5
Polar Surface Area:	113.65
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	29

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