NPASS Natural Product

Natural Product: NPC32830

Natural Product ID:	NPC32830
Common Name:	Bryodulcosigenin
IUPAC Name:	(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Synonyms:	Bryodulcosigenin
Molecular Formula:	C30H50O4
Standard InCHIKey:	FPMQKXQOBKDVHF-DJHQPCGUSA-N
Standard InCHI:	InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,28+,29-,30+/m1/s1
Canonical SMILES:	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)CC[C@H](C(O)(C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO33132	bryonia dioica	Species	Cucurbitaceae	Eukaryota	Roots	PMID[11858752]
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota		PMID[21893415]
NPO7727	Momordicae fructus	NA	NA	NA		TCMSP*

Biological Activity

Activity Type	# Activity
GI50	52
Others	5

Activity Type	# Activity
Cell Line	53
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	0	%	11858752
NPT2	Others	Unspecified		Inhibition	=	23.6	%	11858752
NPT2	Others	Unspecified		Inhibition	=	69.3	%	11858752
NPT2	Others	Unspecified		Inhibition	=	88.9	%	11858752
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70	%	11858752
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		22855.99	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		28575.91	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		26607.25	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		33962.53	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		24547.09	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		24717.24	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		19633.6	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		19543.39	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		14689.26	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		38547.84	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		27415.74	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		16826.74	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		23120.65	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		22803.42	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		31695.67	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		15135.61	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		29040.23	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		23604.78	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		13304.54	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		45919.8	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		23604.78	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		40738.03	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		27733.2	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		19230.92	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		21978.6	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		21232.44	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		13740.42	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		3054.92	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		42461.96	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		31117.16	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		37583.74	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		38282.47	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		45708.82	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		48977.88	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		16481.62	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		20796.97	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		10764.65	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		24154.61	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		11091.75	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 NPC32830 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	120
0.1-0.2	731
0.2-0.3	2853
0.3-0.4	7326
0.4-0.5	8879
0.5-0.6	4018
0.6-0.7	3919
0.7-0.8	2366
0.8-0.85	508
0.85-0.9	148
0.9-0.95	19
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9529	High Similarity	NPC474245
0.9524	High Similarity	NPC90652
0.9412	High Similarity	NPC470417
0.9398	High Similarity	NPC221758
0.9398	High Similarity	NPC59453
0.9302	High Similarity	NPC31985
0.9302	High Similarity	NPC1015
0.9294	High Similarity	NPC475740
0.9176	High Similarity	NPC474732
0.9176	High Similarity	NPC474733
0.9176	High Similarity	NPC31564
0.9176	High Similarity	NPC145879
0.9176	High Similarity	NPC51014
0.9176	High Similarity	NPC473168
0.9176	High Similarity	NPC474778
0.9157	High Similarity	NPC151519
0.9091	High Similarity	NPC189520
0.908	High Similarity	NPC76879
0.907	High Similarity	NPC58063
0.907	High Similarity	NPC138756
0.9	High Similarity	NPC473170
0.8977	High Similarity	NPC48010
0.8966	High Similarity	NPC53911
0.8966	High Similarity	NPC471722
0.8966	High Similarity	NPC44181
0.8966	High Similarity	NPC328313
0.8966	High Similarity	NPC193360
0.8953	High Similarity	NPC155011
0.8953	High Similarity	NPC89077
0.8941	High Similarity	NPC85774
0.8941	High Similarity	NPC214043
0.8941	High Similarity	NPC82902
0.8929	High Similarity	NPC212083
0.8889	High Similarity	NPC245972
0.8889	High Similarity	NPC292793
0.8889	High Similarity	NPC174051
0.8889	High Similarity	NPC67831
0.8889	High Similarity	NPC196485
0.8876	High Similarity	NPC155304
0.8876	High Similarity	NPC262870
0.8864	High Similarity	NPC26959
0.8864	High Similarity	NPC475921
0.8864	High Similarity	NPC186688
0.8864	High Similarity	NPC474704
0.8864	High Similarity	NPC229871
0.8864	High Similarity	NPC268406
0.8864	High Similarity	NPC469319
0.8851	High Similarity	NPC241875
0.8851	High Similarity	NPC469314
0.8851	High Similarity	NPC142361
0.8851	High Similarity	NPC469317
0.8851	High Similarity	NPC317590
0.8851	High Similarity	NPC474684
0.8837	High Similarity	NPC470574
0.8837	High Similarity	NPC471224
0.8837	High Similarity	NPC474218
0.8837	High Similarity	NPC469948
0.8824	High Similarity	NPC278648
0.8824	High Similarity	NPC476082
0.8817	High Similarity	NPC110149
0.8795	High Similarity	NPC328714
0.8778	High Similarity	NPC474736
0.8778	High Similarity	NPC475255
0.8764	High Similarity	NPC171441
0.8764	High Similarity	NPC320026
0.8764	High Similarity	NPC136801
0.875	High Similarity	NPC328539
0.875	High Similarity	NPC242864
0.8737	High Similarity	NPC191892
0.8736	High Similarity	NPC72133
0.8736	High Similarity	NPC118648
0.8736	High Similarity	NPC94755
0.8736	High Similarity	NPC469994
0.8736	High Similarity	NPC20688
0.8736	High Similarity	NPC475022
0.8736	High Similarity	NPC222613
0.8723	High Similarity	NPC476897
0.8721	High Similarity	NPC473246
0.8721	High Similarity	NPC472265
0.8706	High Similarity	NPC30166
0.8696	High Similarity	NPC471463
0.8681	High Similarity	NPC111015
0.8681	High Similarity	NPC8993
0.8667	High Similarity	NPC473167
0.8667	High Similarity	NPC86266
0.8667	High Similarity	NPC212301
0.8667	High Similarity	NPC475806
0.8667	High Similarity	NPC473998
0.8667	High Similarity	NPC110657
0.8667	High Similarity	NPC185936
0.8667	High Similarity	NPC272746
0.8667	High Similarity	NPC168027
0.8652	High Similarity	NPC77263
0.8652	High Similarity	NPC2983
0.8652	High Similarity	NPC476733
0.8652	High Similarity	NPC86319
0.8652	High Similarity	NPC275740
0.8652	High Similarity	NPC477943
0.8652	High Similarity	NPC119416
0.8652	High Similarity	NPC215029
0.8652	High Similarity	NPC309603
0.8652	High Similarity	NPC473999
0.8652	High Similarity	NPC250592
0.8646	High Similarity	NPC75531
0.8646	High Similarity	NPC149124
0.8636	High Similarity	NPC472482
0.8636	High Similarity	NPC96496
0.8636	High Similarity	NPC159046
0.8636	High Similarity	NPC233836
0.8636	High Similarity	NPC187376
0.8636	High Similarity	NPC472481
0.8636	High Similarity	NPC472484
0.8636	High Similarity	NPC99909
0.8632	High Similarity	NPC473424
0.8632	High Similarity	NPC477915
0.8621	High Similarity	NPC197823
0.8621	High Similarity	NPC474083
0.8621	High Similarity	NPC202868
0.8617	High Similarity	NPC83709
0.8617	High Similarity	NPC316964
0.8605	High Similarity	NPC86370
0.8605	High Similarity	NPC474634
0.8602	High Similarity	NPC474938
0.8602	High Similarity	NPC474785
0.8602	High Similarity	NPC108078
0.8602	High Similarity	NPC291634
0.8602	High Similarity	NPC190554
0.8602	High Similarity	NPC126815
0.8588	High Similarity	NPC474531
0.8587	High Similarity	NPC469599
0.8587	High Similarity	NPC472485
0.8587	High Similarity	NPC271195
0.8587	High Similarity	NPC200702
0.8571	High Similarity	NPC470376
0.8571	High Similarity	NPC109305
0.8571	High Similarity	NPC215843
0.8571	High Similarity	NPC12722
0.8571	High Similarity	NPC170220
0.8571	High Similarity	NPC107674
0.8571	High Similarity	NPC141497
0.8571	High Similarity	NPC470375
0.8557	High Similarity	NPC166607
0.8557	High Similarity	NPC149047
0.8556	High Similarity	NPC191684
0.8556	High Similarity	NPC471896
0.8556	High Similarity	NPC126993
0.8556	High Similarity	NPC85173
0.8556	High Similarity	NPC469400
0.8554	High Similarity	NPC155986
0.8554	High Similarity	NPC198968
0.8554	High Similarity	NPC325946
0.8554	High Similarity	NPC318495
0.8539	High Similarity	NPC143767
0.8539	High Similarity	NPC131470
0.8539	High Similarity	NPC471724
0.8523	High Similarity	NPC73038
0.8523	High Similarity	NPC28252
0.8523	High Similarity	NPC55309
0.8506	High Similarity	NPC473157
0.8506	High Similarity	NPC180834
0.8506	High Similarity	NPC161423
0.8506	High Similarity	NPC58841
0.8506	High Similarity	NPC25833
0.8506	High Similarity	NPC227064
0.8506	High Similarity	NPC185568
0.8506	High Similarity	NPC237712
0.8506	High Similarity	NPC33913
0.8506	High Similarity	NPC321187
0.8506	High Similarity	NPC329043
0.8495	Intermediate Similarity	NPC117133
0.8495	Intermediate Similarity	NPC249954
0.8488	Intermediate Similarity	NPC48362
0.8488	Intermediate Similarity	NPC328351
0.8478	Intermediate Similarity	NPC472976
0.8478	Intermediate Similarity	NPC166906
0.8478	Intermediate Similarity	NPC49670
0.8478	Intermediate Similarity	NPC472977
0.8478	Intermediate Similarity	NPC473172
0.8471	Intermediate Similarity	NPC472478
0.8471	Intermediate Similarity	NPC13554
0.8471	Intermediate Similarity	NPC236112
0.8471	Intermediate Similarity	NPC2482
0.8469	Intermediate Similarity	NPC220229
0.8469	Intermediate Similarity	NPC475060
0.8469	Intermediate Similarity	NPC165873
0.8469	Intermediate Similarity	NPC144459
0.8462	Intermediate Similarity	NPC297265
0.8462	Intermediate Similarity	NPC131872
0.8462	Intermediate Similarity	NPC473166
0.8462	Intermediate Similarity	NPC19114
0.8462	Intermediate Similarity	NPC154101
0.8462	Intermediate Similarity	NPC26888
0.8454	Intermediate Similarity	NPC160843
0.8454	Intermediate Similarity	NPC209502
0.8454	Intermediate Similarity	NPC204833
0.8452	Intermediate Similarity	NPC82635
0.8444	Intermediate Similarity	NPC310010
0.8444	Intermediate Similarity	NPC128496
0.8444	Intermediate Similarity	NPC326627
0.8444	Intermediate Similarity	NPC84271

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32830 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1159
0.2-0.3	3690
0.3-0.4	2723
0.4-0.5	905
0.5-0.6	202
0.6-0.7	125
0.7-0.8	177
0.8-0.85	37
0.85-0.9	9
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9398	High Similarity	NPD4786	Approved
0.9157	High Similarity	NPD3667	Approved
0.8864	High Similarity	NPD5328	Approved
0.8736	High Similarity	NPD3618	Phase 1
0.8667	High Similarity	NPD6079	Approved
0.8571	High Similarity	NPD6399	Phase 3
0.8571	High Similarity	NPD4202	Approved
0.8506	High Similarity	NPD3668	Phase 3
0.8506	High Similarity	NPD3133	Approved
0.8506	High Similarity	NPD3665	Phase 1
0.8506	High Similarity	NPD3666	Approved
0.8444	Intermediate Similarity	NPD4753	Phase 2
0.8404	Intermediate Similarity	NPD4755	Approved
0.8313	Intermediate Similarity	NPD7339	Approved
0.8313	Intermediate Similarity	NPD6942	Approved
0.8298	Intermediate Similarity	NPD4697	Phase 3
0.8298	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD5221	Approved
0.8298	Intermediate Similarity	NPD5222	Approved
0.8276	Intermediate Similarity	NPD4221	Approved
0.8276	Intermediate Similarity	NPD4223	Phase 3
0.8256	Intermediate Similarity	NPD7525	Registered
0.8229	Intermediate Similarity	NPD4696	Approved
0.8229	Intermediate Similarity	NPD5285	Approved
0.8229	Intermediate Similarity	NPD5286	Approved
0.8229	Intermediate Similarity	NPD4700	Approved
0.8211	Intermediate Similarity	NPD5173	Approved
0.8202	Intermediate Similarity	NPD5329	Approved
0.8144	Intermediate Similarity	NPD5223	Approved
0.8111	Intermediate Similarity	NPD5279	Phase 3
0.809	Intermediate Similarity	NPD4197	Approved
0.8065	Intermediate Similarity	NPD7515	Phase 2
0.8061	Intermediate Similarity	NPD5224	Approved
0.8061	Intermediate Similarity	NPD5225	Approved
0.8061	Intermediate Similarity	NPD4633	Approved
0.8061	Intermediate Similarity	NPD5211	Phase 2
0.8061	Intermediate Similarity	NPD5226	Approved
0.8021	Intermediate Similarity	NPD6084	Phase 2
0.8021	Intermediate Similarity	NPD6083	Phase 2
0.8	Intermediate Similarity	NPD6933	Approved
0.8	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6402	Approved
0.8	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4629	Approved
0.8	Intermediate Similarity	NPD5210	Approved
0.8	Intermediate Similarity	NPD6675	Approved
0.8	Intermediate Similarity	NPD5739	Approved
0.8	Intermediate Similarity	NPD7128	Approved
0.798	Intermediate Similarity	NPD5174	Approved
0.798	Intermediate Similarity	NPD5175	Approved
0.798	Intermediate Similarity	NPD4754	Approved
0.7978	Intermediate Similarity	NPD4788	Approved
0.7912	Intermediate Similarity	NPD5205	Approved
0.7912	Intermediate Similarity	NPD4688	Approved
0.7912	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7912	Intermediate Similarity	NPD4689	Approved
0.7912	Intermediate Similarity	NPD4693	Phase 3
0.7912	Intermediate Similarity	NPD4138	Approved
0.7912	Intermediate Similarity	NPD4690	Approved
0.79	Intermediate Similarity	NPD5141	Approved
0.7864	Intermediate Similarity	NPD4634	Approved
0.7843	Intermediate Similarity	NPD6881	Approved
0.7843	Intermediate Similarity	NPD6899	Approved
0.7843	Intermediate Similarity	NPD7320	Approved
0.7822	Intermediate Similarity	NPD4768	Approved
0.7822	Intermediate Similarity	NPD4767	Approved
0.7767	Intermediate Similarity	NPD6372	Approved
0.7767	Intermediate Similarity	NPD6373	Approved
0.7765	Intermediate Similarity	NPD6924	Approved
0.7765	Intermediate Similarity	NPD6926	Approved
0.7757	Intermediate Similarity	NPD7115	Discovery
0.7745	Intermediate Similarity	NPD5701	Approved
0.7745	Intermediate Similarity	NPD5697	Approved
0.7742	Intermediate Similarity	NPD6672	Approved
0.7742	Intermediate Similarity	NPD5737	Approved
0.7717	Intermediate Similarity	NPD5280	Approved
0.7717	Intermediate Similarity	NPD7521	Approved
0.7717	Intermediate Similarity	NPD7334	Approved
0.7717	Intermediate Similarity	NPD4694	Approved
0.7717	Intermediate Similarity	NPD7146	Approved
0.7717	Intermediate Similarity	NPD6409	Approved
0.7717	Intermediate Similarity	NPD6684	Approved
0.7717	Intermediate Similarity	NPD5330	Approved
0.7717	Intermediate Similarity	NPD5690	Phase 2
0.7714	Intermediate Similarity	NPD8297	Approved
0.7708	Intermediate Similarity	NPD7748	Approved
0.7692	Intermediate Similarity	NPD6883	Approved
0.7692	Intermediate Similarity	NPD7102	Approved
0.7692	Intermediate Similarity	NPD7290	Approved
0.767	Intermediate Similarity	NPD4729	Approved
0.767	Intermediate Similarity	NPD6011	Approved
0.767	Intermediate Similarity	NPD4730	Approved
0.767	Intermediate Similarity	NPD5128	Approved
0.7642	Intermediate Similarity	NPD4632	Approved
0.764	Intermediate Similarity	NPD4695	Discontinued
0.7629	Intermediate Similarity	NPD5695	Phase 3
0.7619	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6869	Approved
0.7619	Intermediate Similarity	NPD6649	Approved
0.7619	Intermediate Similarity	NPD6847	Approved
0.7619	Intermediate Similarity	NPD6650	Approved
0.7619	Intermediate Similarity	NPD8130	Phase 1
0.7619	Intermediate Similarity	NPD6617	Approved
0.7614	Intermediate Similarity	NPD3617	Approved
0.7596	Intermediate Similarity	NPD6013	Approved
0.7596	Intermediate Similarity	NPD6012	Approved
0.7596	Intermediate Similarity	NPD6014	Approved
0.7576	Intermediate Similarity	NPD5696	Approved
0.7573	Intermediate Similarity	NPD6412	Phase 2
0.7558	Intermediate Similarity	NPD4785	Approved
0.7558	Intermediate Similarity	NPD4784	Approved
0.7556	Intermediate Similarity	NPD4139	Approved
0.7556	Intermediate Similarity	NPD4692	Approved
0.7553	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD6903	Approved
0.7547	Intermediate Similarity	NPD6882	Approved
0.7529	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD4243	Approved
0.7528	Intermediate Similarity	NPD4195	Approved
0.7527	Intermediate Similarity	NPD6098	Approved
0.7524	Intermediate Similarity	NPD5169	Approved
0.7524	Intermediate Similarity	NPD5249	Phase 3
0.7524	Intermediate Similarity	NPD5251	Approved
0.7524	Intermediate Similarity	NPD5247	Approved
0.7524	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD5135	Approved
0.7524	Intermediate Similarity	NPD5248	Approved
0.7524	Intermediate Similarity	NPD5250	Approved
0.75	Intermediate Similarity	NPD5281	Approved
0.75	Intermediate Similarity	NPD8035	Phase 2
0.75	Intermediate Similarity	NPD5168	Approved
0.75	Intermediate Similarity	NPD8034	Phase 2
0.75	Intermediate Similarity	NPD5284	Approved
0.7475	Intermediate Similarity	NPD7902	Approved
0.7474	Intermediate Similarity	NPD6080	Approved
0.7474	Intermediate Similarity	NPD6673	Approved
0.7474	Intermediate Similarity	NPD6904	Approved
0.7453	Intermediate Similarity	NPD5216	Approved
0.7453	Intermediate Similarity	NPD5215	Approved
0.7453	Intermediate Similarity	NPD5127	Approved
0.7453	Intermediate Similarity	NPD5217	Approved
0.7449	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD4747	Approved
0.74	Intermediate Similarity	NPD7638	Approved
0.7386	Intermediate Similarity	NPD6117	Approved
0.734	Intermediate Similarity	NPD4519	Discontinued
0.734	Intermediate Similarity	NPD4623	Approved
0.7333	Intermediate Similarity	NPD7645	Phase 2
0.7327	Intermediate Similarity	NPD7639	Approved
0.7327	Intermediate Similarity	NPD7640	Approved
0.7326	Intermediate Similarity	NPD7151	Approved
0.7326	Intermediate Similarity	NPD7152	Approved
0.7326	Intermediate Similarity	NPD7150	Approved
0.7308	Intermediate Similarity	NPD6008	Approved
0.7303	Intermediate Similarity	NPD6116	Phase 1
0.7294	Intermediate Similarity	NPD6922	Approved
0.7294	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD4137	Phase 3
0.7294	Intermediate Similarity	NPD6923	Approved
0.7294	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6009	Approved
0.7263	Intermediate Similarity	NPD7524	Approved
0.7253	Intermediate Similarity	NPD4748	Discontinued
0.7253	Intermediate Similarity	NPD6930	Phase 2
0.7253	Intermediate Similarity	NPD6931	Approved
0.7248	Intermediate Similarity	NPD5167	Approved
0.7232	Intermediate Similarity	NPD6319	Approved
0.7232	Intermediate Similarity	NPD6054	Approved
0.7232	Intermediate Similarity	NPD6059	Approved
0.7229	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6118	Approved
0.7222	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6115	Approved
0.7222	Intermediate Similarity	NPD6114	Approved
0.7222	Intermediate Similarity	NPD6697	Approved
0.7216	Intermediate Similarity	NPD4096	Approved
0.7209	Intermediate Similarity	NPD7144	Approved
0.7209	Intermediate Similarity	NPD7143	Approved
0.7209	Intermediate Similarity	NPD4789	Approved
0.7209	Intermediate Similarity	NPD4244	Approved
0.7209	Intermediate Similarity	NPD4245	Approved
0.7209	Intermediate Similarity	NPD4691	Approved
0.7207	Intermediate Similarity	NPD6335	Approved
0.7204	Intermediate Similarity	NPD6695	Phase 3
0.7188	Intermediate Similarity	NPD5208	Approved
0.7188	Intermediate Similarity	NPD4518	Approved
0.7182	Intermediate Similarity	NPD6274	Approved
0.7182	Intermediate Similarity	NPD6868	Approved
0.7176	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD5360	Phase 3
0.7172	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD7900	Approved
0.7159	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD5733	Approved
0.7143	Intermediate Similarity	NPD6929	Approved
0.7143	Intermediate Similarity	NPD7100	Approved
0.7143	Intermediate Similarity	NPD6050	Approved

Structure

CID32830 OpenBabel06191715362D 34 37 0 0 1 0 0 0 0 0999 V2000 0.2731 -2.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -1.4613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8445 -0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5339 2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8448 1.4617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2215 2.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1792 -2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6888 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6891 0.9739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0878 2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -3.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -0.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 17 29 1 0 0 0 0 18 1 1 1 0 0 0 18 19 1 0 0 0 0 19 29 1 6 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 30 1 6 0 0 0 22 28 1 1 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 6 0 0 0 24 27 1 0 0 0 0 24 32 1 6 0 0 0 25 30 1 0 0 0 0 25 33 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 1 0 0 0 29 7 1 6 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	399493
ChEMBL	CHEMBL465204
ZINC

Physicochemical Properties

Molecular Weight:	474.37
ALogP:	1.0393
MLogP:	4.32
XLogP:	5.492
# Rotatable Bonds:	16
Polar Surface Area:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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