NPASS Natural Product

Natural Product: NPC15249

Natural Product ID:	NPC15249
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C39H63NO11
Standard InCHIKey:	KRQDMAXNTWLTDZ-KCNAIUQRSA-N
Standard InCHI:	InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1
Canonical SMILES:	OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)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
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

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
NPT370	Cell Line	NCI-H23	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
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	31695.67	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	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
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
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	70631.76	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	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
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	28906.8	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	42072.66	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	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	76032.63	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	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
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	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
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	54954.09	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	31768.74	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	43251.38	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 NPC15249 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	90
0.1-0.2	702
0.2-0.3	3462
0.3-0.4	12471
0.4-0.5	8500
0.5-0.6	3889
0.6-0.7	1423
0.7-0.8	299
0.8-0.85	44
0.85-0.9	3
0.9-0.95	1
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC25455
0.9917	High Similarity	NPC122819
0.9836	High Similarity	NPC150057
0.9836	High Similarity	NPC147753
0.9524	High Similarity	NPC287885
0.9339	High Similarity	NPC296686
0.8651	High Similarity	NPC94881
0.8651	High Similarity	NPC265275
0.8651	High Similarity	NPC48886
0.8485	Intermediate Similarity	NPC297058
0.8333	Intermediate Similarity	NPC253645
0.8333	Intermediate Similarity	NPC147835
0.8333	Intermediate Similarity	NPC85001
0.8333	Intermediate Similarity	NPC95920
0.8167	Intermediate Similarity	NPC230507
0.8167	Intermediate Similarity	NPC283829
0.8167	Intermediate Similarity	NPC305423
0.8167	Intermediate Similarity	NPC113044
0.8167	Intermediate Similarity	NPC14704
0.8167	Intermediate Similarity	NPC161676
0.8167	Intermediate Similarity	NPC470432
0.8099	Intermediate Similarity	NPC98696
0.8083	Intermediate Similarity	NPC181845
0.8033	Intermediate Similarity	NPC244086
0.8033	Intermediate Similarity	NPC70204
0.8033	Intermediate Similarity	NPC102016
0.8033	Intermediate Similarity	NPC208383
0.8033	Intermediate Similarity	NPC309278
0.8033	Intermediate Similarity	NPC46190
0.8033	Intermediate Similarity	NPC477026
0.8033	Intermediate Similarity	NPC40440
0.8033	Intermediate Similarity	NPC218571
0.8033	Intermediate Similarity	NPC475333
0.8033	Intermediate Similarity	NPC6806
0.8033	Intermediate Similarity	NPC248746
0.8033	Intermediate Similarity	NPC150372
0.8033	Intermediate Similarity	NPC232054
0.8033	Intermediate Similarity	NPC470433
0.8033	Intermediate Similarity	NPC300557
0.8033	Intermediate Similarity	NPC194207
0.8033	Intermediate Similarity	NPC475670
0.8033	Intermediate Similarity	NPC95051
0.8033	Intermediate Similarity	NPC477809
0.8033	Intermediate Similarity	NPC22779
0.8033	Intermediate Similarity	NPC475550
0.8033	Intermediate Similarity	NPC249265
0.8033	Intermediate Similarity	NPC171073
0.8033	Intermediate Similarity	NPC306131
0.8033	Intermediate Similarity	NPC42482
0.8033	Intermediate Similarity	NPC73243
0.8033	Intermediate Similarity	NPC477027
0.8033	Intermediate Similarity	NPC84956
0.8033	Intermediate Similarity	NPC224098
0.7967	Intermediate Similarity	NPC477811
0.7967	Intermediate Similarity	NPC247037
0.7967	Intermediate Similarity	NPC222202
0.7967	Intermediate Similarity	NPC269297
0.7967	Intermediate Similarity	NPC87998
0.7967	Intermediate Similarity	NPC23808
0.7967	Intermediate Similarity	NPC224314
0.7967	Intermediate Similarity	NPC141433
0.7951	Intermediate Similarity	NPC476538
0.7951	Intermediate Similarity	NPC476540
0.7951	Intermediate Similarity	NPC476539
0.7951	Intermediate Similarity	NPC476541
0.7903	Intermediate Similarity	NPC294129
0.7903	Intermediate Similarity	NPC475247
0.7903	Intermediate Similarity	NPC124677
0.7903	Intermediate Similarity	NPC476547
0.7903	Intermediate Similarity	NPC13193
0.7903	Intermediate Similarity	NPC477028
0.7903	Intermediate Similarity	NPC197231
0.7903	Intermediate Similarity	NPC477032
0.7869	Intermediate Similarity	NPC94272
0.7852	Intermediate Similarity	NPC262050
0.784	Intermediate Similarity	NPC19888
0.784	Intermediate Similarity	NPC32361
0.784	Intermediate Similarity	NPC42171
0.784	Intermediate Similarity	NPC112274
0.784	Intermediate Similarity	NPC263359
0.784	Intermediate Similarity	NPC210569
0.784	Intermediate Similarity	NPC244431
0.784	Intermediate Similarity	NPC254255
0.784	Intermediate Similarity	NPC31896
0.7787	Intermediate Similarity	NPC242748
0.7787	Intermediate Similarity	NPC473923
0.7787	Intermediate Similarity	NPC473476
0.7787	Intermediate Similarity	NPC474569
0.7778	Intermediate Similarity	NPC51154
0.7778	Intermediate Similarity	NPC79900
0.776	Intermediate Similarity	NPC13190
0.7724	Intermediate Similarity	NPC226642
0.7717	Intermediate Similarity	NPC11548
0.7717	Intermediate Similarity	NPC477808
0.7717	Intermediate Similarity	NPC167183
0.7717	Intermediate Similarity	NPC477810
0.7717	Intermediate Similarity	NPC32707
0.7705	Intermediate Similarity	NPC212874
0.7698	Intermediate Similarity	NPC308140
0.7686	Intermediate Similarity	NPC176012
0.7686	Intermediate Similarity	NPC272015
0.7661	Intermediate Similarity	NPC295980
0.7656	Intermediate Similarity	NPC477030
0.7656	Intermediate Similarity	NPC477029
0.7656	Intermediate Similarity	NPC63609
0.7656	Intermediate Similarity	NPC477031
0.7642	Intermediate Similarity	NPC309448
0.7642	Intermediate Similarity	NPC26798
0.7638	Intermediate Similarity	NPC476546
0.7638	Intermediate Similarity	NPC476693
0.7619	Intermediate Similarity	NPC470748
0.76	Intermediate Similarity	NPC476835
0.7597	Intermediate Similarity	NPC477807
0.7581	Intermediate Similarity	NPC473469
0.7581	Intermediate Similarity	NPC190395
0.7578	Intermediate Similarity	NPC208832
0.7576	Intermediate Similarity	NPC469943
0.7561	Intermediate Similarity	NPC221562
0.7561	Intermediate Similarity	NPC187400
0.7561	Intermediate Similarity	NPC470885
0.7538	Intermediate Similarity	NPC160888
0.7538	Intermediate Similarity	NPC475403
0.7521	Intermediate Similarity	NPC282669
0.752	Intermediate Similarity	NPC7213
0.752	Intermediate Similarity	NPC220427
0.7519	Intermediate Similarity	NPC148965
0.75	Intermediate Similarity	NPC469348
0.75	Intermediate Similarity	NPC473890
0.75	Intermediate Similarity	NPC144068
0.75	Intermediate Similarity	NPC307642
0.75	Intermediate Similarity	NPC243728
0.75	Intermediate Similarity	NPC469347
0.7481	Intermediate Similarity	NPC229962
0.7481	Intermediate Similarity	NPC195560
0.7481	Intermediate Similarity	NPC161738
0.7481	Intermediate Similarity	NPC476085
0.7481	Intermediate Similarity	NPC473633
0.748	Intermediate Similarity	NPC114188
0.746	Intermediate Similarity	NPC250089
0.746	Intermediate Similarity	NPC157530
0.746	Intermediate Similarity	NPC302057
0.746	Intermediate Similarity	NPC14630
0.7444	Intermediate Similarity	NPC478138
0.7438	Intermediate Similarity	NPC158088
0.7424	Intermediate Similarity	NPC207243
0.7424	Intermediate Similarity	NPC233391
0.7424	Intermediate Similarity	NPC50689
0.7424	Intermediate Similarity	NPC198325
0.7419	Intermediate Similarity	NPC475365
0.7405	Intermediate Similarity	NPC476692
0.7405	Intermediate Similarity	NPC476691
0.7405	Intermediate Similarity	NPC475357
0.7398	Intermediate Similarity	NPC159036
0.7398	Intermediate Similarity	NPC312553
0.7398	Intermediate Similarity	NPC288694
0.7381	Intermediate Similarity	NPC128123
0.7368	Intermediate Similarity	NPC182900
0.7368	Intermediate Similarity	NPC249553
0.7368	Intermediate Similarity	NPC476543
0.7368	Intermediate Similarity	NPC476545
0.7368	Intermediate Similarity	NPC476544
0.7364	Intermediate Similarity	NPC476671
0.736	Intermediate Similarity	NPC208594
0.736	Intermediate Similarity	NPC152584
0.736	Intermediate Similarity	NPC69737
0.736	Intermediate Similarity	NPC127801
0.736	Intermediate Similarity	NPC194842
0.736	Intermediate Similarity	NPC269627
0.736	Intermediate Similarity	NPC208477
0.736	Intermediate Similarity	NPC160816
0.7355	Intermediate Similarity	NPC474164
0.7339	Intermediate Similarity	NPC16520
0.7339	Intermediate Similarity	NPC16573
0.7339	Intermediate Similarity	NPC31907
0.7339	Intermediate Similarity	NPC473020
0.7339	Intermediate Similarity	NPC131479
0.7339	Intermediate Similarity	NPC475701
0.7339	Intermediate Similarity	NPC245280
0.7339	Intermediate Similarity	NPC286969
0.7339	Intermediate Similarity	NPC211879
0.7339	Intermediate Similarity	NPC213190
0.7339	Intermediate Similarity	NPC8039
0.7339	Intermediate Similarity	NPC114874
0.7339	Intermediate Similarity	NPC157659
0.7339	Intermediate Similarity	NPC120123
0.7339	Intermediate Similarity	NPC189852
0.7339	Intermediate Similarity	NPC472252
0.7339	Intermediate Similarity	NPC155010
0.7328	Intermediate Similarity	NPC20979
0.7328	Intermediate Similarity	NPC100048
0.7328	Intermediate Similarity	NPC476690
0.7319	Intermediate Similarity	NPC201359
0.7317	Intermediate Similarity	NPC267510
0.7317	Intermediate Similarity	NPC470434
0.7313	Intermediate Similarity	NPC15918
0.7313	Intermediate Similarity	NPC94072
0.7313	Intermediate Similarity	NPC169816
0.7313	Intermediate Similarity	NPC305771
0.7313	Intermediate Similarity	NPC43842
0.7302	Intermediate Similarity	NPC63368

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15249 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	93
0.1-0.2	458
0.2-0.3	3022
0.3-0.4	3966
0.4-0.5	1259
0.5-0.6	310
0.6-0.7	49
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9917	High Similarity	NPD8449	Approved
0.9836	High Similarity	NPD8450	Suspended
0.7037	Intermediate Similarity	NPD8377	Approved
0.7037	Intermediate Similarity	NPD8294	Approved
0.6985	Remote Similarity	NPD8378	Approved
0.6985	Remote Similarity	NPD8296	Approved
0.6985	Remote Similarity	NPD8335	Approved
0.6985	Remote Similarity	NPD8379	Approved
0.6985	Remote Similarity	NPD8380	Approved
0.6985	Remote Similarity	NPD8033	Approved
0.6894	Remote Similarity	NPD6429	Approved
0.6894	Remote Similarity	NPD6430	Approved
0.6885	Remote Similarity	NPD8171	Discontinued
0.6769	Remote Similarity	NPD6412	Phase 2
0.6642	Remote Similarity	NPD7327	Approved
0.6642	Remote Similarity	NPD7328	Approved
0.6594	Remote Similarity	NPD7516	Approved
0.6508	Remote Similarity	NPD7991	Discontinued
0.65	Remote Similarity	NPD7503	Approved
0.6471	Remote Similarity	NPD8133	Approved
0.6458	Remote Similarity	NPD8336	Approved
0.6458	Remote Similarity	NPD8337	Approved
0.6364	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD7507	Approved
0.6282	Remote Similarity	NPD7625	Phase 1
0.6233	Remote Similarity	NPD7736	Approved
0.6224	Remote Similarity	NPD6370	Approved
0.6222	Remote Similarity	NPD8174	Phase 2
0.619	Remote Similarity	NPD7319	Approved
0.6176	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD8293	Discontinued
0.6159	Remote Similarity	NPD7335	Phase 2
0.6159	Remote Similarity	NPD7337	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD7336	Phase 2
0.6143	Remote Similarity	NPD6940	Discontinued
0.6099	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD8347	Approved
0.6084	Remote Similarity	NPD8345	Approved
0.6084	Remote Similarity	NPD8346	Approved
0.6084	Remote Similarity	NPD6059	Approved
0.6084	Remote Similarity	NPD6054	Approved
0.6069	Remote Similarity	NPD8328	Phase 3
0.6067	Remote Similarity	NPD8338	Approved
0.6042	Remote Similarity	NPD8269	Approved
0.6042	Remote Similarity	NPD8267	Approved
0.6042	Remote Similarity	NPD8268	Approved
0.6042	Remote Similarity	NPD8266	Approved
0.6028	Remote Similarity	NPD4831	Approved
0.6028	Remote Similarity	NPD7754	Approved
0.6028	Remote Similarity	NPD4830	Approved
0.6028	Remote Similarity	NPD4832	Approved
0.6028	Remote Similarity	NPD7755	Approved
0.6	Remote Similarity	NPD3731	Phase 3
0.5986	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5985	Remote Similarity	NPD6686	Approved
0.5959	Remote Similarity	NPD6067	Discontinued
0.5959	Remote Similarity	NPD7122	Discontinued
0.5933	Remote Similarity	NPD6914	Discontinued
0.5931	Remote Similarity	NPD6015	Approved
0.5931	Remote Similarity	NPD6016	Approved
0.5918	Remote Similarity	NPD7492	Approved
0.5902	Remote Similarity	NPD6928	Phase 2
0.589	Remote Similarity	NPD6436	Phase 3
0.589	Remote Similarity	NPD5988	Approved
0.5878	Remote Similarity	NPD6616	Approved
0.5873	Remote Similarity	NPD8308	Discontinued
0.5839	Remote Similarity	NPD7333	Discontinued
0.5839	Remote Similarity	NPD7078	Approved
0.5833	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5828	Remote Similarity	NPD8390	Approved
0.5828	Remote Similarity	NPD8391	Approved
0.5828	Remote Similarity	NPD8392	Approved
0.5827	Remote Similarity	NPD7524	Approved
0.5822	Remote Similarity	NPD8513	Phase 3
0.5822	Remote Similarity	NPD8516	Approved
0.5822	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5822	Remote Similarity	NPD8515	Approved
0.5822	Remote Similarity	NPD6908	Approved
0.5822	Remote Similarity	NPD8517	Approved
0.5822	Remote Similarity	NPD6909	Approved
0.575	Remote Similarity	NPD6942	Approved
0.575	Remote Similarity	NPD7339	Approved
0.5743	Remote Similarity	NPD7829	Approved
0.5743	Remote Similarity	NPD7830	Approved
0.5725	Remote Similarity	NPD5357	Phase 1
0.5714	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.5705	Remote Similarity	NPD591	Approved
0.5705	Remote Similarity	NPD8341	Approved
0.5705	Remote Similarity	NPD8340	Approved
0.5705	Remote Similarity	NPD8299	Approved
0.5705	Remote Similarity	NPD577	Phase 3
0.5705	Remote Similarity	NPD8342	Approved
0.5704	Remote Similarity	NPD8077	Approved
0.5704	Remote Similarity	NPD6882	Approved
0.5704	Remote Similarity	NPD8078	Approved
0.5704	Remote Similarity	NPD8297	Approved
0.5703	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD6033	Approved
0.5683	Remote Similarity	NPD7646	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD8080	Discontinued
0.5674	Remote Similarity	NPD8087	Discontinued
0.5672	Remote Similarity	NPD7919	Phase 3
0.5672	Remote Similarity	NPD7920	Phase 3
0.5667	Remote Similarity	NPD8451	Approved
0.5655	Remote Similarity	NPD6009	Approved
0.5649	Remote Similarity	NPD6845	Suspended
0.5646	Remote Similarity	NPD6319	Approved
0.5645	Remote Similarity	NPD7525	Registered
0.5641	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.5638	Remote Similarity	NPD7604	Phase 2
0.5635	Remote Similarity	NPD6695	Phase 3
0.5634	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.563	Remote Similarity	NPD8088	Phase 1
0.5629	Remote Similarity	NPD8448	Approved
0.5616	Remote Similarity	NPD7641	Discontinued
0.5612	Remote Similarity	NPD6640	Phase 3
0.5608	Remote Similarity	NPD8444	Approved
0.5606	Remote Similarity	NPD6399	Phase 3

Structure

CID15249 OpenBabel06191715342D 51 58 0 0 1 0 0 0 0 0999 V2000 2.6299 8.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 5.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -6.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7076 -10.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 2.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 8.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 7.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 4.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 7.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 8.1260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5367 5.4804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3117 -6.8158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6291 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.7346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8156 2.8151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2279 2.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4089 3.7286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0725 5.3113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0860 -4.1797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7935 4.8113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7239 -7.6248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2706 -7.5203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3153 -3.1616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6774 -6.6068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2725 -2.3526 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0914 -4.0752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0896 -5.7977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2670 -2.4571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6346 1.0925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5856 3.8331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1299 6.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1299 6.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -5.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -8.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -8.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -3.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -6.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -5.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -3.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -4.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 6.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 18 1 1 1 0 0 0 19 28 1 0 0 0 0 19 39 1 1 0 0 0 20 29 1 0 0 0 0 20 47 1 0 0 0 0 21 37 1 0 0 0 0 22 48 1 6 0 0 0 23 7 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 6 0 0 0 25 38 1 6 0 0 0 26 15 1 6 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 34 1 0 0 0 0 27 49 1 0 0 0 0 28 38 1 6 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 30 32 1 0 0 0 0 30 43 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 45 1 0 0 0 0 33 36 1 0 0 0 0 33 46 1 0 0 0 0 34 50 1 0 0 0 0 35 47 1 0 0 0 0 35 50 1 0 0 0 0 36 48 1 0 0 0 0 36 49 1 0 0 0 0 37 4 1 6 0 0 0 38 5 1 6 0 0 0 39 13 1 6 0 0 0 39 40 1 0 0 0 0 39 51 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	341948
ChEMBL	CHEMBL1977776
ZINC

Physicochemical Properties

Molecular Weight:	721.44
ALogP:	-2.983
MLogP:	4.43
XLogP:	3.474
# Rotatable Bonds:	16
Polar Surface Area:	179.56
# H-Bond Aceptor:	12
# H-Bond Donor:	7
# Rings:	8
# Heavy Atoms:	51

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