NPASS Natural Product

Natural Product: NPC308294

Natural Product ID:	NPC308294
Common Name:	Neocrotocembraneic Acid
IUPAC Name:	(1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carboxylic acid
Synonyms:	Neocrotocembraneic Acid
Molecular Formula:	C20H30O2
Standard InCHIKey:	PJVZQWKLUCVIQA-UTPOLXMRSA-N
Standard InCHI:	InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/b16-7+,17-11+,18-12+,19-10+
Canonical SMILES:	C/C/1=CC=C(/CC/C(=CCC/C(=C/CC1)/C)/C(=O)O)C(C)C
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
NPO16932	Croton oblongifolius	Species	Euphorbiaceae	Eukaryota				PMID[10479328]
NPO23527	Croton laevigatus	Species	Euphorbiaceae	Eukaryota				PMID[20307086]

Biological Activity

Activity Type	# Activity
GI50	60
Others	1

Activity Type	# Activity
Cell Line	61

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		19408.86	nM	16562846
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		41975.9	nM	26636180
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		22803.42	nM	DrugMatrix in vitro pharmacology data
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		20749.14	nM	9322358
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		28773.98	nM	25978520
NPT384	Cell Line	TK-10	Homo sapiens	GI50		31841.98	nM	18053715
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		19098.53	nM	15711537
NPT83	Cell Line	MCF7	Homo sapiens	GI50		16904.41	nM	23398362
NPT81	Cell Line	A549	Homo sapiens	GI50		30199.52	nM	23398362
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		17701.09	nM	24893224
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		21428.91	nM	20192239
NPT323	Cell Line	SW-620	Homo sapiens	GI50		35809.64	nM	22197393
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		23173.95	nM	18720971
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		19319.68	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		28973.44	nM	15050624
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		19319.68	nM	18198840
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		23604.78	nM	Open TG-GATES in vivo data: Biochemistry
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		18113.4	nM	18370373
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		19319.68	nM	20855208
NPT380	Cell Line	U-251	Homo sapiens	GI50		16865.53	nM	10.6019/CHEMBL1201861
NPT401	Cell Line	786-0	Homo sapiens	GI50		24603.68	nM	24766560
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		43551.19	nM	23210623
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		31188.9	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		30338.91	nM	15620241
NPT374	Cell Line	SF-539	Homo sapiens	GI50		18535.32	nM	25556102
NPT306	Cell Line	PC-3	Homo sapiens	GI50		17988.71	nM	22194678
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		20464.45	nM	21051535
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		20701.41	nM	17428663
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		19498.45	nM	10543898
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		15922.09	nM	23234407
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		29308.93	nM	12620069
NPT394	Cell Line	EKVX	Homo sapiens	GI50		27101.92	nM	8158155
NPT457	Cell Line	BT-549	Homo sapiens	GI50		27542.29	nM	16643040
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		20941.12	nM	19332671
NPT116	Cell Line	HL-60	Homo sapiens	GI50		24774.22	nM	DrugMatrix in vitro pharmacology data
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		23388.37	nM	10.1016/S0960-894X(97)00178-9
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		22542.39	nM	21524575
NPT90	Cell Line	DU-145	Homo sapiens	GI50		33113.11	nM	17064068
NPT368	Cell Line	SN12C	Homo sapiens	GI50		21183.61	nM	19128055
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		18706.82	nM	7005449
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		13061.71	nM	7005449
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		33419.5	nM	DrugMatrix in vivo data: Biochemistry
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		24945.95	nM	DrugMatrix in vitro pharmacology data
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		33651.16	nM	16420055
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		27605.78	nM	10096871
NPT139	Cell Line	HT-29	Homo sapiens	GI50		31988.95	nM	11908979
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		24603.68	nM	15332839
NPT376	Cell Line	A498	Homo sapiens	GI50		17619.76	nM	12088420
NPT385	Cell Line	SR	Homo sapiens	GI50		19453.6	nM	15711537
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		18535.32	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		16557.7	nM	18077363
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		31695.67	nM	26056748
NPT395	Cell Line	SF-268	Homo sapiens	GI50		32885.16	nM	17125236
NPT369	Cell Line	ACHN	Homo sapiens	GI50		34276.78	nM	1812211
NPT399	Cell Line	SF-295	Homo sapiens	GI50		19952.62	nM	24175613
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		30549.21	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		26061.54	nM	17346076
NPT386	Cell Line	KM12	Homo sapiens	GI50		20606.3	nM	20550123
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		20653.8	nM	18710917
NPT396	Cell Line	T47D	Homo sapiens	GI50		34355.79	nM	Open TG-GATES in vivo data: Biochemistry
NPT168	Cell Line	P388	Mus musculus	Activity	=	41.47	ug/ml	23395661

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 NPC308294 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	72
0.1-0.2	662
0.2-0.3	4187
0.3-0.4	11247
0.4-0.5	8001
0.5-0.6	4670
0.6-0.7	1772
0.7-0.8	264
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC142423
0.8676	High Similarity	NPC288667
0.8485	Intermediate Similarity	NPC322035
0.8485	Intermediate Similarity	NPC100719
0.8485	Intermediate Similarity	NPC166791
0.8261	Intermediate Similarity	NPC67183
0.8219	Intermediate Similarity	NPC169095
0.8169	Intermediate Similarity	NPC213223
0.8116	Intermediate Similarity	NPC67608
0.8088	Intermediate Similarity	NPC278895
0.803	Intermediate Similarity	NPC155849
0.8	Intermediate Similarity	NPC122521
0.8	Intermediate Similarity	NPC174447
0.8	Intermediate Similarity	NPC251042
0.7973	Intermediate Similarity	NPC198240
0.7971	Intermediate Similarity	NPC476614
0.7969	Intermediate Similarity	NPC34416
0.7887	Intermediate Similarity	NPC29328
0.7879	Intermediate Similarity	NPC40082
0.7867	Intermediate Similarity	NPC469617
0.7857	Intermediate Similarity	NPC143396
0.7838	Intermediate Similarity	NPC61952
0.7838	Intermediate Similarity	NPC316324
0.7808	Intermediate Similarity	NPC472327
0.7778	Intermediate Similarity	NPC35656
0.7761	Intermediate Similarity	NPC322457
0.7733	Intermediate Similarity	NPC192006
0.7733	Intermediate Similarity	NPC108816
0.7733	Intermediate Similarity	NPC93763
0.7714	Intermediate Similarity	NPC313444
0.7671	Intermediate Similarity	NPC227396
0.7662	Intermediate Similarity	NPC325031
0.7656	Intermediate Similarity	NPC18951
0.7656	Intermediate Similarity	NPC325977
0.7647	Intermediate Similarity	NPC234767
0.7647	Intermediate Similarity	NPC150162
0.7647	Intermediate Similarity	NPC470325
0.7647	Intermediate Similarity	NPC53642
0.7625	Intermediate Similarity	NPC122502
0.7612	Intermediate Similarity	NPC125312
0.7612	Intermediate Similarity	NPC174560
0.76	Intermediate Similarity	NPC116177
0.76	Intermediate Similarity	NPC97377
0.76	Intermediate Similarity	NPC320630
0.76	Intermediate Similarity	NPC7563
0.76	Intermediate Similarity	NPC180290
0.7595	Intermediate Similarity	NPC14575
0.7595	Intermediate Similarity	NPC196487
0.7576	Intermediate Similarity	NPC274927
0.7576	Intermediate Similarity	NPC106851
0.7571	Intermediate Similarity	NPC472875
0.7568	Intermediate Similarity	NPC476795
0.7538	Intermediate Similarity	NPC225929
0.7536	Intermediate Similarity	NPC136164
0.7536	Intermediate Similarity	NPC255863
0.7536	Intermediate Similarity	NPC245947
0.7532	Intermediate Similarity	NPC271104
0.75	Intermediate Similarity	NPC476627
0.75	Intermediate Similarity	NPC315597
0.75	Intermediate Similarity	NPC190049
0.75	Intermediate Similarity	NPC316029
0.75	Intermediate Similarity	NPC267231
0.7468	Intermediate Similarity	NPC97913
0.7468	Intermediate Similarity	NPC49019
0.7467	Intermediate Similarity	NPC61863
0.7463	Intermediate Similarity	NPC235242
0.7463	Intermediate Similarity	NPC472328
0.746	Intermediate Similarity	NPC36061
0.746	Intermediate Similarity	NPC1813
0.746	Intermediate Similarity	NPC321062
0.746	Intermediate Similarity	NPC294548
0.746	Intermediate Similarity	NPC139029
0.746	Intermediate Similarity	NPC70387
0.7439	Intermediate Similarity	NPC72397
0.7432	Intermediate Similarity	NPC3753
0.7432	Intermediate Similarity	NPC237591
0.7432	Intermediate Similarity	NPC301065
0.7424	Intermediate Similarity	NPC471619
0.7419	Intermediate Similarity	NPC48162
0.7407	Intermediate Similarity	NPC234038
0.7407	Intermediate Similarity	NPC164393
0.7403	Intermediate Similarity	NPC476624
0.7403	Intermediate Similarity	NPC472013
0.7397	Intermediate Similarity	NPC67076
0.7397	Intermediate Similarity	NPC319163
0.7375	Intermediate Similarity	NPC472864
0.7375	Intermediate Similarity	NPC164577
0.7375	Intermediate Similarity	NPC19849
0.7375	Intermediate Similarity	NPC472865
0.7375	Intermediate Similarity	NPC248758
0.7368	Intermediate Similarity	NPC86917
0.7368	Intermediate Similarity	NPC472014
0.7361	Intermediate Similarity	NPC236208
0.7361	Intermediate Similarity	NPC469914
0.7353	Intermediate Similarity	NPC64985
0.7349	Intermediate Similarity	NPC212598
0.7344	Intermediate Similarity	NPC32467
0.7344	Intermediate Similarity	NPC322461
0.7344	Intermediate Similarity	NPC87564
0.7344	Intermediate Similarity	NPC424
0.7344	Intermediate Similarity	NPC474127
0.7344	Intermediate Similarity	NPC281972
0.7344	Intermediate Similarity	NPC85813
0.7344	Intermediate Similarity	NPC25417
0.7344	Intermediate Similarity	NPC290563
0.7344	Intermediate Similarity	NPC261831
0.7344	Intermediate Similarity	NPC154245
0.7344	Intermediate Similarity	NPC88966
0.7344	Intermediate Similarity	NPC6095
0.7342	Intermediate Similarity	NPC85772
0.7342	Intermediate Similarity	NPC474291
0.7333	Intermediate Similarity	NPC329852
0.7333	Intermediate Similarity	NPC476844
0.7333	Intermediate Similarity	NPC244166
0.7333	Intermediate Similarity	NPC68624
0.7324	Intermediate Similarity	NPC254886
0.7313	Intermediate Similarity	NPC329550
0.7308	Intermediate Similarity	NPC474510
0.7302	Intermediate Similarity	NPC281245
0.7297	Intermediate Similarity	NPC215745
0.7297	Intermediate Similarity	NPC275098
0.7297	Intermediate Similarity	NPC238948
0.7297	Intermediate Similarity	NPC12815
0.7286	Intermediate Similarity	NPC326268
0.7286	Intermediate Similarity	NPC318420
0.7284	Intermediate Similarity	NPC261380
0.7273	Intermediate Similarity	NPC59436
0.7273	Intermediate Similarity	NPC315765
0.7273	Intermediate Similarity	NPC74410
0.7273	Intermediate Similarity	NPC196653
0.7273	Intermediate Similarity	NPC475994
0.7273	Intermediate Similarity	NPC239098
0.7273	Intermediate Similarity	NPC471465
0.726	Intermediate Similarity	NPC315285
0.725	Intermediate Similarity	NPC40746
0.725	Intermediate Similarity	NPC250315
0.725	Intermediate Similarity	NPC65350
0.725	Intermediate Similarity	NPC169575
0.725	Intermediate Similarity	NPC102197
0.7237	Intermediate Similarity	NPC180886
0.7237	Intermediate Similarity	NPC309399
0.7237	Intermediate Similarity	NPC279537
0.7237	Intermediate Similarity	NPC12740
0.7237	Intermediate Similarity	NPC110461
0.7231	Intermediate Similarity	NPC473863
0.7231	Intermediate Similarity	NPC274290
0.7231	Intermediate Similarity	NPC188789
0.7229	Intermediate Similarity	NPC473658
0.7222	Intermediate Similarity	NPC476629
0.7222	Intermediate Similarity	NPC53302
0.7215	Intermediate Similarity	NPC40228
0.7215	Intermediate Similarity	NPC42470
0.7206	Intermediate Similarity	NPC327112
0.72	Intermediate Similarity	NPC476355
0.7195	Intermediate Similarity	NPC315395
0.7195	Intermediate Similarity	NPC305475
0.7195	Intermediate Similarity	NPC475461
0.7195	Intermediate Similarity	NPC186975
0.7195	Intermediate Similarity	NPC316426
0.7195	Intermediate Similarity	NPC472869
0.7183	Intermediate Similarity	NPC197089
0.7183	Intermediate Similarity	NPC315115
0.7176	Intermediate Similarity	NPC473986
0.7176	Intermediate Similarity	NPC474018
0.7164	Intermediate Similarity	NPC329819
0.7162	Intermediate Similarity	NPC163003
0.7162	Intermediate Similarity	NPC21944
0.7162	Intermediate Similarity	NPC133253
0.7162	Intermediate Similarity	NPC160817
0.716	Intermediate Similarity	NPC476804
0.716	Intermediate Similarity	NPC472326
0.716	Intermediate Similarity	NPC472958
0.716	Intermediate Similarity	NPC472957
0.716	Intermediate Similarity	NPC243618
0.716	Intermediate Similarity	NPC70424
0.7143	Intermediate Similarity	NPC315394
0.7143	Intermediate Similarity	NPC118011
0.7143	Intermediate Similarity	NPC57744
0.7143	Intermediate Similarity	NPC36668
0.7143	Intermediate Similarity	NPC471061
0.7143	Intermediate Similarity	NPC106040
0.7143	Intermediate Similarity	NPC115179
0.7143	Intermediate Similarity	NPC107668
0.7143	Intermediate Similarity	NPC307092
0.7143	Intermediate Similarity	NPC43053
0.7143	Intermediate Similarity	NPC470320
0.7143	Intermediate Similarity	NPC165711
0.7125	Intermediate Similarity	NPC469806
0.7125	Intermediate Similarity	NPC471326
0.7125	Intermediate Similarity	NPC221231
0.7125	Intermediate Similarity	NPC469799
0.7123	Intermediate Similarity	NPC265574
0.7121	Intermediate Similarity	NPC477201
0.7121	Intermediate Similarity	NPC187777
0.7121	Intermediate Similarity	NPC179764
0.7108	Intermediate Similarity	NPC236618
0.7108	Intermediate Similarity	NPC160138
0.7108	Intermediate Similarity	NPC475678
0.7108	Intermediate Similarity	NPC476409
0.7108	Intermediate Similarity	NPC472614

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC308294 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	104
0.1-0.2	1281
0.2-0.3	3852
0.3-0.4	2665
0.4-0.5	829
0.5-0.6	337
0.6-0.7	78
0.7-0.8	15
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
0.76	Intermediate Similarity	NPD4756	Discovery
0.746	Intermediate Similarity	NPD3172	Approved
0.7344	Intermediate Similarity	NPD3194	Approved
0.7344	Intermediate Similarity	NPD3196	Approved
0.7344	Intermediate Similarity	NPD3195	Phase 2
0.7344	Intermediate Similarity	NPD4266	Approved
0.7206	Intermediate Similarity	NPD4246	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD7331	Phase 2
0.7101	Intermediate Similarity	NPD4194	Approved
0.7101	Intermediate Similarity	NPD4193	Approved
0.7101	Intermediate Similarity	NPD4192	Approved
0.7101	Intermediate Similarity	NPD4191	Approved
0.7097	Intermediate Similarity	NPD3173	Approved
0.7097	Intermediate Similarity	NPD4220	Pre-registration
0.7073	Intermediate Similarity	NPD5363	Approved
0.6883	Remote Similarity	NPD8039	Approved
0.6875	Remote Similarity	NPD29	Approved
0.6875	Remote Similarity	NPD28	Approved
0.6835	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD7154	Phase 3
0.6829	Remote Similarity	NPD5362	Discontinued
0.6806	Remote Similarity	NPD7341	Phase 2
0.6761	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD4269	Approved
0.6707	Remote Similarity	NPD4270	Approved
0.6707	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD622	Approved
0.6667	Remote Similarity	NPD5785	Approved
0.663	Remote Similarity	NPD6404	Discontinued
0.6622	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD4222	Approved
0.6613	Remote Similarity	NPD3174	Discontinued
0.6591	Remote Similarity	NPD7983	Approved
0.6517	Remote Similarity	NPD5778	Approved
0.6517	Remote Similarity	NPD5779	Approved
0.6477	Remote Similarity	NPD6698	Approved
0.6477	Remote Similarity	NPD46	Approved
0.6463	Remote Similarity	NPD4252	Approved
0.6463	Remote Similarity	NPD4819	Approved
0.6463	Remote Similarity	NPD4820	Approved
0.6463	Remote Similarity	NPD4695	Discontinued
0.6463	Remote Similarity	NPD4822	Approved
0.6463	Remote Similarity	NPD4821	Approved
0.6438	Remote Similarity	NPD3197	Phase 1
0.6429	Remote Similarity	NPD5331	Approved
0.6429	Remote Similarity	NPD5332	Approved
0.642	Remote Similarity	NPD4271	Approved
0.642	Remote Similarity	NPD4268	Approved
0.6404	Remote Similarity	NPD5284	Approved
0.6404	Remote Similarity	NPD5281	Approved
0.6395	Remote Similarity	NPD4623	Approved
0.6395	Remote Similarity	NPD4519	Discontinued
0.6395	Remote Similarity	NPD5786	Approved
0.6386	Remote Similarity	NPD4790	Discontinued
0.6364	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD39	Approved
0.6349	Remote Similarity	NPD634	Phase 3
0.631	Remote Similarity	NPD5209	Approved
0.6304	Remote Similarity	NPD7839	Suspended
0.6292	Remote Similarity	NPD7838	Discovery
0.629	Remote Similarity	NPD9411	Phase 1
0.6265	Remote Similarity	NPD5368	Approved
0.6265	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD342	Phase 1
0.622	Remote Similarity	NPD3732	Approved
0.6207	Remote Similarity	NPD4694	Approved
0.6207	Remote Similarity	NPD5280	Approved
0.6207	Remote Similarity	NPD5279	Phase 3
0.619	Remote Similarity	NPD857	Phase 3
0.619	Remote Similarity	NPD5369	Approved
0.618	Remote Similarity	NPD5346	Phase 2
0.618	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.618	Remote Similarity	NPD6101	Approved
0.618	Remote Similarity	NPD5347	Phase 2
0.617	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD4221	Approved
0.6118	Remote Similarity	NPD6435	Approved
0.6118	Remote Similarity	NPD4223	Phase 3
0.6105	Remote Similarity	NPD2066	Phase 3
0.6092	Remote Similarity	NPD1694	Approved
0.6092	Remote Similarity	NPD1696	Phase 3
0.6067	Remote Similarity	NPD4518	Approved
0.6053	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD7515	Phase 2
0.6044	Remote Similarity	NPD6411	Approved
0.6032	Remote Similarity	NPD5326	Phase 3
0.6029	Remote Similarity	NPD3186	Phase 1
0.6023	Remote Similarity	NPD5690	Phase 2
0.6022	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.602	Remote Similarity	NPD5909	Discontinued
0.6	Remote Similarity	NPD800	Approved
0.5977	Remote Similarity	NPD4197	Approved
0.5977	Remote Similarity	NPD3665	Phase 1
0.5977	Remote Similarity	NPD3666	Approved
0.5977	Remote Similarity	NPD3133	Approved
0.5955	Remote Similarity	NPD4793	Discontinued
0.5955	Remote Similarity	NPD3573	Approved
0.5946	Remote Similarity	NPD368	Approved
0.5941	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.5934	Remote Similarity	NPD1086	Approved
0.5934	Remote Similarity	NPD9256	Approved
0.5934	Remote Similarity	NPD1089	Approved
0.5934	Remote Similarity	NPD1090	Approved
0.5934	Remote Similarity	NPD5207	Approved
0.5934	Remote Similarity	NPD9258	Approved
0.5934	Remote Similarity	NPD4096	Approved
0.5934	Remote Similarity	NPD5692	Phase 3
0.593	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD4058	Approved
0.5918	Remote Similarity	NPD6647	Phase 2
0.5914	Remote Similarity	NPD7748	Approved
0.5909	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD5329	Approved
0.5882	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD6927	Phase 3
0.5875	Remote Similarity	NPD5276	Approved
0.587	Remote Similarity	NPD7637	Suspended
0.587	Remote Similarity	NPD5694	Approved
0.587	Remote Similarity	NPD6050	Approved
0.5851	Remote Similarity	NPD5695	Phase 3
0.5846	Remote Similarity	NPD4265	Approved
0.5844	Remote Similarity	NPD3704	Approved
0.5843	Remote Similarity	NPD7334	Approved
0.5843	Remote Similarity	NPD4690	Approved
0.5843	Remote Similarity	NPD7146	Approved
0.5843	Remote Similarity	NPD4693	Phase 3
0.5843	Remote Similarity	NPD7521	Approved
0.5843	Remote Similarity	NPD6684	Approved
0.5843	Remote Similarity	NPD3618	Phase 1
0.5843	Remote Similarity	NPD6409	Approved
0.5843	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.5843	Remote Similarity	NPD4688	Approved
0.5843	Remote Similarity	NPD4689	Approved
0.5843	Remote Similarity	NPD4138	Approved
0.5843	Remote Similarity	NPD5205	Approved
0.5843	Remote Similarity	NPD4249	Approved
0.5843	Remote Similarity	NPD5330	Approved
0.5833	Remote Similarity	NPD4225	Approved
0.5833	Remote Similarity	NPD3617	Approved
0.5824	Remote Similarity	NPD5370	Suspended
0.5814	Remote Similarity	NPD226	Approved
0.5806	Remote Similarity	NPD1088	Approved
0.5789	Remote Similarity	NPD7614	Phase 1
0.5789	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD4250	Approved
0.5778	Remote Similarity	NPD4251	Approved
0.5773	Remote Similarity	NPD7639	Approved
0.5773	Remote Similarity	NPD7640	Approved
0.5758	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD1930	Approved
0.5758	Remote Similarity	NPD1929	Approved
0.575	Remote Similarity	NPD4691	Approved
0.5747	Remote Similarity	NPD3667	Approved
0.5743	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD4687	Approved
0.5732	Remote Similarity	NPD5733	Approved
0.5729	Remote Similarity	NPD7902	Approved
0.5729	Remote Similarity	NPD6083	Phase 2
0.5729	Remote Similarity	NPD6084	Phase 2
0.5728	Remote Similarity	NPD6371	Approved
0.5714	Remote Similarity	NPD2270	Approved
0.5714	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD5737	Approved
0.5714	Remote Similarity	NPD6672	Approved
0.5714	Remote Similarity	NPD6903	Approved
0.5714	Remote Similarity	NPD5208	Approved
0.5699	Remote Similarity	NPD6079	Approved
0.5699	Remote Similarity	NPD5693	Phase 1
0.5699	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5694	Remote Similarity	NPD4219	Approved
0.5686	Remote Similarity	NPD6686	Approved
0.5684	Remote Similarity	NPD1693	Approved
0.5682	Remote Similarity	NPD6110	Phase 1
0.5682	Remote Similarity	NPD9491	Approved
0.5673	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5672	Remote Similarity	NPD5343	Approved
0.567	Remote Similarity	NPD5696	Approved
0.567	Remote Similarity	NPD7638	Approved
0.5667	Remote Similarity	NPD6422	Discontinued
0.5663	Remote Similarity	NPD8264	Approved
0.5652	Remote Similarity	NPD6673	Approved
0.5652	Remote Similarity	NPD6080	Approved
0.5652	Remote Similarity	NPD4753	Phase 2
0.5652	Remote Similarity	NPD5328	Approved
0.5652	Remote Similarity	NPD1695	Approved
0.5652	Remote Similarity	NPD6904	Approved
0.5645	Remote Similarity	NPD633	Phase 3
0.5645	Remote Similarity	NPD77	Approved
0.5645	Remote Similarity	NPD9448	Phase 2
0.5645	Remote Similarity	NPD9450	Approved
0.5638	Remote Similarity	NPD5133	Approved
0.5638	Remote Similarity	NPD6399	Phase 3
0.5634	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD615	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD387	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD4137	Phase 3
0.5618	Remote Similarity	NPD6400	Clinical (unspecified phase)

Structure

NPC308294 OpenBabel07101718182D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.2517 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5471236
ChEMBL	CHEMBL508979
ZINC

Physicochemical Properties

Molecular Weight:	302.22
ALogP:	3.4667
MLogP:	3.44
XLogP:	5.735
# Rotatable Bonds:	7
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	22

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