NPASS Natural Product

Natural Product: NPC324700

Natural Product ID:	NPC324700
Common Name:	(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid
IUPAC Name:	(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonyms:
Molecular Formula:	C24H40O5
Standard InCHIKey:	BHQCQFFYRZLCQQ-UTLSPDKDSA-N
Standard InCHI:	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[2621422]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[2621422]

Biological Activity

Activity Type	# Activity
GI50	54

Activity Type	# Activity
Cell Line	54

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
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
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
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
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
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
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	16368.17	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC324700 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	188
0.1-0.2	1669
0.2-0.3	5227
0.3-0.4	11484
0.4-0.5	4207
0.5-0.6	3576
0.6-0.7	3148
0.7-0.8	1178
0.8-0.85	133
0.85-0.9	55
0.9-0.95	14
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC171426
1.0	High Similarity	NPC224802
1.0	High Similarity	NPC34046
1.0	High Similarity	NPC80089
0.9863	High Similarity	NPC201276
0.9863	High Similarity	NPC80891
0.9722	High Similarity	NPC4209
0.9589	High Similarity	NPC207010
0.9589	High Similarity	NPC317913
0.9583	High Similarity	NPC212733
0.9474	High Similarity	NPC121121
0.9444	High Similarity	NPC280026
0.9444	High Similarity	NPC167702
0.9333	High Similarity	NPC320144
0.9324	High Similarity	NPC143133
0.9324	High Similarity	NPC298168
0.9231	High Similarity	NPC473336
0.9231	High Similarity	NPC471044
0.9211	High Similarity	NPC477851
0.92	High Similarity	NPC185465
0.9091	High Similarity	NPC12933
0.9041	High Similarity	NPC232112
0.9	High Similarity	NPC472272
0.9	High Similarity	NPC302111
0.8974	High Similarity	NPC61107
0.8974	High Similarity	NPC30583
0.8974	High Similarity	NPC289486
0.8961	High Similarity	NPC261616
0.8947	High Similarity	NPC329117
0.8904	High Similarity	NPC320549
0.8904	High Similarity	NPC156277
0.8904	High Similarity	NPC58057
0.8904	High Similarity	NPC151018
0.8889	High Similarity	NPC476734
0.8889	High Similarity	NPC319671
0.8889	High Similarity	NPC469941
0.8889	High Similarity	NPC252032
0.8846	High Similarity	NPC58631
0.8846	High Similarity	NPC469745
0.88	High Similarity	NPC195155
0.88	High Similarity	NPC174964
0.88	High Similarity	NPC273366
0.88	High Similarity	NPC159789
0.88	High Similarity	NPC97534
0.8767	High Similarity	NPC477929
0.8734	High Similarity	NPC268040
0.8718	High Similarity	NPC470609
0.8684	High Similarity	NPC5767
0.8684	High Similarity	NPC472487
0.8684	High Similarity	NPC475742
0.8684	High Similarity	NPC472486
0.8675	High Similarity	NPC56962
0.8675	High Similarity	NPC24705
0.8667	High Similarity	NPC254340
0.8667	High Similarity	NPC477930
0.8649	High Similarity	NPC469940
0.8649	High Similarity	NPC89310
0.863	High Similarity	NPC327728
0.863	High Similarity	NPC131892
0.863	High Similarity	NPC213178
0.863	High Similarity	NPC6120
0.863	High Similarity	NPC196197
0.8608	High Similarity	NPC476071
0.859	High Similarity	NPC220379
0.8571	High Similarity	NPC221420
0.8571	High Similarity	NPC180199
0.8571	High Similarity	NPC77756
0.8571	High Similarity	NPC475031
0.8571	High Similarity	NPC212453
0.8571	High Similarity	NPC477919
0.8571	High Similarity	NPC23884
0.8553	High Similarity	NPC125767
0.8553	High Similarity	NPC472311
0.8553	High Similarity	NPC21220
0.8537	High Similarity	NPC2783
0.8519	High Similarity	NPC50438
0.8519	High Similarity	NPC473299
0.8519	High Similarity	NPC319909
0.8514	High Similarity	NPC477850
0.8472	Intermediate Similarity	NPC268736
0.8472	Intermediate Similarity	NPC42060
0.8472	Intermediate Similarity	NPC477931
0.8471	Intermediate Similarity	NPC52756
0.8462	Intermediate Similarity	NPC476732
0.8462	Intermediate Similarity	NPC472608
0.8462	Intermediate Similarity	NPC471045
0.8462	Intermediate Similarity	NPC199965
0.8442	Intermediate Similarity	NPC477932
0.8442	Intermediate Similarity	NPC477933
0.8434	Intermediate Similarity	NPC264005
0.8434	Intermediate Similarity	NPC269360
0.8434	Intermediate Similarity	NPC252714
0.8434	Intermediate Similarity	NPC33768
0.8415	Intermediate Similarity	NPC264317
0.8415	Intermediate Similarity	NPC294438
0.8378	Intermediate Similarity	NPC66407
0.8378	Intermediate Similarity	NPC64466
0.8375	Intermediate Similarity	NPC73515
0.8372	Intermediate Similarity	NPC291373
0.8372	Intermediate Similarity	NPC244356
0.8372	Intermediate Similarity	NPC224060
0.8372	Intermediate Similarity	NPC476189
0.8354	Intermediate Similarity	NPC476176
0.8333	Intermediate Similarity	NPC477918
0.8333	Intermediate Similarity	NPC16377
0.8333	Intermediate Similarity	NPC474719
0.8313	Intermediate Similarity	NPC476727
0.8313	Intermediate Similarity	NPC12774
0.8313	Intermediate Similarity	NPC476726
0.8313	Intermediate Similarity	NPC80700
0.8312	Intermediate Similarity	NPC477934
0.8293	Intermediate Similarity	NPC237938
0.8293	Intermediate Similarity	NPC219535
0.8289	Intermediate Similarity	NPC310766
0.8276	Intermediate Similarity	NPC277399
0.8272	Intermediate Similarity	NPC154043
0.8272	Intermediate Similarity	NPC164289
0.8272	Intermediate Similarity	NPC202688
0.8272	Intermediate Similarity	NPC242771
0.8272	Intermediate Similarity	NPC100366
0.8272	Intermediate Similarity	NPC60018
0.8272	Intermediate Similarity	NPC311642
0.8267	Intermediate Similarity	NPC251201
0.8267	Intermediate Similarity	NPC108131
0.8267	Intermediate Similarity	NPC63588
0.8267	Intermediate Similarity	NPC232925
0.8267	Intermediate Similarity	NPC192192
0.8235	Intermediate Similarity	NPC213832
0.8235	Intermediate Similarity	NPC220498
0.8235	Intermediate Similarity	NPC57954
0.8228	Intermediate Similarity	NPC31031
0.8228	Intermediate Similarity	NPC243594
0.8228	Intermediate Similarity	NPC26029
0.8214	Intermediate Similarity	NPC263802
0.8214	Intermediate Similarity	NPC239938
0.8214	Intermediate Similarity	NPC202937
0.8205	Intermediate Similarity	NPC471046
0.8193	Intermediate Similarity	NPC131350
0.8193	Intermediate Similarity	NPC473350
0.8182	Intermediate Similarity	NPC62407
0.8182	Intermediate Similarity	NPC279974
0.8182	Intermediate Similarity	NPC133922
0.8182	Intermediate Similarity	NPC287354
0.8182	Intermediate Similarity	NPC263135
0.8182	Intermediate Similarity	NPC288906
0.8171	Intermediate Similarity	NPC111582
0.8171	Intermediate Similarity	NPC477285
0.8171	Intermediate Similarity	NPC327451
0.8171	Intermediate Similarity	NPC471037
0.8158	Intermediate Similarity	NPC1340
0.8158	Intermediate Similarity	NPC127094
0.8158	Intermediate Similarity	NPC470071
0.8158	Intermediate Similarity	NPC252182
0.8158	Intermediate Similarity	NPC187471
0.8148	Intermediate Similarity	NPC48756
0.8148	Intermediate Similarity	NPC280781
0.8148	Intermediate Similarity	NPC190940
0.814	Intermediate Similarity	NPC169933
0.8133	Intermediate Similarity	NPC129829
0.8133	Intermediate Similarity	NPC254037
0.8133	Intermediate Similarity	NPC324607
0.8133	Intermediate Similarity	NPC474962
0.8133	Intermediate Similarity	NPC321732
0.8133	Intermediate Similarity	NPC477820
0.8125	Intermediate Similarity	NPC472310
0.8118	Intermediate Similarity	NPC146937
0.8118	Intermediate Similarity	NPC4309
0.8118	Intermediate Similarity	NPC471900
0.8108	Intermediate Similarity	NPC474221
0.8108	Intermediate Similarity	NPC130459
0.8108	Intermediate Similarity	NPC41542
0.8108	Intermediate Similarity	NPC478180
0.8101	Intermediate Similarity	NPC474404
0.8101	Intermediate Similarity	NPC471151
0.8101	Intermediate Similarity	NPC264602
0.8095	Intermediate Similarity	NPC83242
0.809	Intermediate Similarity	NPC116683
0.809	Intermediate Similarity	NPC234564
0.8082	Intermediate Similarity	NPC230047
0.8082	Intermediate Similarity	NPC19311
0.8077	Intermediate Similarity	NPC186851
0.8072	Intermediate Similarity	NPC477434
0.8068	Intermediate Similarity	NPC47853
0.8056	Intermediate Similarity	NPC114891
0.8052	Intermediate Similarity	NPC477229
0.8052	Intermediate Similarity	NPC282905
0.8052	Intermediate Similarity	NPC470610
0.8052	Intermediate Similarity	NPC68426
0.8052	Intermediate Similarity	NPC153719
0.8049	Intermediate Similarity	NPC317066
0.8049	Intermediate Similarity	NPC13494
0.8049	Intermediate Similarity	NPC148740
0.8049	Intermediate Similarity	NPC477935
0.8049	Intermediate Similarity	NPC328007
0.8049	Intermediate Similarity	NPC286719
0.8049	Intermediate Similarity	NPC477286
0.8049	Intermediate Similarity	NPC102156
0.8046	Intermediate Similarity	NPC211403
0.8046	Intermediate Similarity	NPC198242
0.8025	Intermediate Similarity	NPC472853

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC324700 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	2839
0.2-0.3	3687
0.3-0.4	1548
0.4-0.5	364
0.5-0.6	241
0.6-0.7	178
0.7-0.8	24
0.8-0.85	10
0.85-0.9	5
0.9-0.95	1
0.95-1	6

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD6114	Approved
1.0	High Similarity	NPD6118	Approved
1.0	High Similarity	NPD6115	Approved
1.0	High Similarity	NPD6697	Approved
0.9722	High Similarity	NPD6117	Approved
0.9589	High Similarity	NPD6116	Phase 1
0.9444	High Similarity	NPD6113	Clinical (unspecified phase)
0.8904	High Similarity	NPD4808	Clinical (unspecified phase)
0.8904	High Similarity	NPD4809	Clinical (unspecified phase)
0.88	High Similarity	NPD3703	Phase 2
0.863	High Similarity	NPD3699	Clinical (unspecified phase)
0.863	High Similarity	NPD3700	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD6081	Approved
0.8267	Intermediate Similarity	NPD4245	Approved
0.8267	Intermediate Similarity	NPD4789	Approved
0.8267	Intermediate Similarity	NPD4244	Approved
0.8243	Intermediate Similarity	NPD5360	Phase 3
0.8243	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD4224	Phase 2
0.8133	Intermediate Similarity	NPD3698	Phase 2
0.8082	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD5777	Approved
0.7895	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD3702	Approved
0.7841	Intermediate Similarity	NPD8035	Phase 2
0.7841	Intermediate Similarity	NPD8034	Phase 2
0.7826	Intermediate Similarity	NPD8418	Phase 2
0.7778	Intermediate Similarity	NPD3671	Phase 1
0.7692	Intermediate Similarity	NPD4758	Discontinued
0.7561	Intermediate Similarity	NPD5364	Discontinued
0.7342	Intermediate Similarity	NPD4787	Phase 1
0.734	Intermediate Similarity	NPD7638	Approved
0.7263	Intermediate Similarity	NPD7640	Approved
0.7263	Intermediate Similarity	NPD7639	Approved
0.7253	Intermediate Similarity	NPD7515	Phase 2
0.7241	Intermediate Similarity	NPD4786	Approved
0.7222	Intermediate Similarity	NPD5328	Approved
0.7176	Intermediate Similarity	NPD6928	Phase 2
0.7174	Intermediate Similarity	NPD6399	Phase 3
0.7162	Intermediate Similarity	NPD3198	Approved
0.7126	Intermediate Similarity	NPD4788	Approved
0.7113	Intermediate Similarity	NPD7632	Discontinued
0.7079	Intermediate Similarity	NPD3618	Phase 1
0.7065	Intermediate Similarity	NPD6079	Approved
0.7011	Intermediate Similarity	NPD3667	Approved
0.6977	Remote Similarity	NPD7525	Registered
0.697	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD7748	Approved
0.69	Remote Similarity	NPD5739	Approved
0.69	Remote Similarity	NPD6675	Approved
0.69	Remote Similarity	NPD7128	Approved
0.69	Remote Similarity	NPD6402	Approved
0.6809	Remote Similarity	NPD4202	Approved
0.6771	Remote Similarity	NPD4697	Phase 3
0.6771	Remote Similarity	NPD5221	Approved
0.6771	Remote Similarity	NPD5222	Approved
0.6771	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7320	Approved
0.6765	Remote Similarity	NPD6899	Approved
0.6765	Remote Similarity	NPD6881	Approved
0.6762	Remote Similarity	NPD8298	Phase 2
0.6701	Remote Similarity	NPD7902	Approved
0.6701	Remote Similarity	NPD4755	Approved
0.6701	Remote Similarity	NPD6083	Phase 2
0.6701	Remote Similarity	NPD5173	Approved
0.6701	Remote Similarity	NPD6084	Phase 2
0.6699	Remote Similarity	NPD6372	Approved
0.6699	Remote Similarity	NPD6373	Approved
0.6667	Remote Similarity	NPD5697	Approved
0.6667	Remote Similarity	NPD5701	Approved
0.6667	Remote Similarity	NPD3665	Phase 1
0.6667	Remote Similarity	NPD3133	Approved
0.6667	Remote Similarity	NPD3666	Approved
0.6636	Remote Similarity	NPD6940	Discontinued
0.6635	Remote Similarity	NPD7102	Approved
0.6635	Remote Similarity	NPD7290	Approved
0.6635	Remote Similarity	NPD6883	Approved
0.6604	Remote Similarity	NPD4632	Approved
0.6604	Remote Similarity	NPD8133	Approved
0.6602	Remote Similarity	NPD6011	Approved
0.6596	Remote Similarity	NPD6700	Approved
0.6596	Remote Similarity	NPD6701	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD7909	Approved
0.6571	Remote Similarity	NPD8130	Phase 1
0.6571	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6617	Approved
0.6571	Remote Similarity	NPD6650	Approved
0.6571	Remote Similarity	NPD6649	Approved
0.6571	Remote Similarity	NPD6869	Approved
0.6571	Remote Similarity	NPD6847	Approved
0.6566	Remote Similarity	NPD5286	Approved
0.6566	Remote Similarity	NPD4700	Approved
0.6566	Remote Similarity	NPD5285	Approved
0.6566	Remote Similarity	NPD4696	Approved
0.6559	Remote Similarity	NPD5737	Approved
0.6559	Remote Similarity	NPD6672	Approved
0.6559	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4238	Approved
0.6552	Remote Similarity	NPD4802	Phase 2
0.6538	Remote Similarity	NPD6012	Approved
0.6538	Remote Similarity	NPD6013	Approved
0.6538	Remote Similarity	NPD6014	Approved
0.6526	Remote Similarity	NPD6703	Approved
0.6526	Remote Similarity	NPD6702	Approved
0.6522	Remote Similarity	NPD7521	Approved
0.6522	Remote Similarity	NPD6684	Approved
0.6522	Remote Similarity	NPD5330	Approved
0.6522	Remote Similarity	NPD7146	Approved
0.6522	Remote Similarity	NPD7334	Approved
0.6522	Remote Similarity	NPD6409	Approved
0.6509	Remote Similarity	NPD8297	Approved
0.6509	Remote Similarity	NPD6882	Approved
0.65	Remote Similarity	NPD5223	Approved
0.65	Remote Similarity	NPD1700	Approved
0.6489	Remote Similarity	NPD4753	Phase 2
0.6484	Remote Similarity	NPD3668	Phase 3
0.6458	Remote Similarity	NPD8171	Discontinued
0.6442	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD5226	Approved
0.6436	Remote Similarity	NPD5211	Phase 2
0.6436	Remote Similarity	NPD4633	Approved
0.6436	Remote Similarity	NPD5225	Approved
0.6436	Remote Similarity	NPD5224	Approved
0.6422	Remote Similarity	NPD6009	Approved
0.6408	Remote Similarity	NPD6920	Discontinued
0.6408	Remote Similarity	NPD6008	Approved
0.6395	Remote Similarity	NPD6942	Approved
0.6395	Remote Similarity	NPD7339	Approved
0.6392	Remote Similarity	NPD7900	Approved
0.6392	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD6903	Approved
0.6381	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD5175	Approved
0.6373	Remote Similarity	NPD4754	Approved
0.6373	Remote Similarity	NPD5174	Approved
0.6364	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD3617	Approved
0.6344	Remote Similarity	NPD5279	Phase 3
0.6344	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.633	Remote Similarity	NPD6868	Approved
0.6327	Remote Similarity	NPD5695	Phase 3
0.6327	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD4634	Approved
0.6311	Remote Similarity	NPD5141	Approved
0.63	Remote Similarity	NPD5696	Approved
0.6273	Remote Similarity	NPD7115	Discovery
0.6267	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD6705	Phase 1
0.6264	Remote Similarity	NPD4221	Approved
0.6264	Remote Similarity	NPD4223	Phase 3
0.6261	Remote Similarity	NPD7507	Approved
0.625	Remote Similarity	NPD4767	Approved
0.625	Remote Similarity	NPD6319	Approved
0.625	Remote Similarity	NPD4768	Approved
0.6237	Remote Similarity	NPD5329	Approved
0.6228	Remote Similarity	NPD7604	Phase 2
0.6216	Remote Similarity	NPD6335	Approved
0.6196	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD3669	Approved
0.6195	Remote Similarity	NPD5983	Phase 2
0.619	Remote Similarity	NPD6412	Phase 2
0.6186	Remote Similarity	NPD5281	Approved
0.6186	Remote Similarity	NPD7637	Suspended
0.6186	Remote Similarity	NPD5284	Approved
0.6182	Remote Similarity	NPD6274	Approved
0.6174	Remote Similarity	NPD7492	Approved
0.617	Remote Similarity	NPD6098	Approved
0.6168	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD7991	Discontinued
0.6162	Remote Similarity	NPD5210	Approved
0.6162	Remote Similarity	NPD4629	Approved
0.6161	Remote Similarity	NPD7101	Approved
0.6161	Remote Similarity	NPD7100	Approved
0.6154	Remote Similarity	NPD1780	Approved
0.6154	Remote Similarity	NPD4139	Approved
0.6154	Remote Similarity	NPD1779	Approved
0.6154	Remote Similarity	NPD4692	Approved
0.6154	Remote Similarity	NPD7736	Approved
0.6146	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD6904	Approved
0.6146	Remote Similarity	NPD6673	Approved
0.6146	Remote Similarity	NPD6080	Approved
0.6136	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD4729	Approved
0.6132	Remote Similarity	NPD5168	Approved
0.6132	Remote Similarity	NPD6415	Discontinued
0.6132	Remote Similarity	NPD4730	Approved
0.6132	Remote Similarity	NPD5128	Approved
0.6129	Remote Similarity	NPD4197	Approved
0.6126	Remote Similarity	NPD6317	Approved
0.6126	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD6616	Approved
0.6121	Remote Similarity	NPD6336	Discontinued
0.6111	Remote Similarity	NPD7645	Phase 2
0.6106	Remote Similarity	NPD6059	Approved
0.6106	Remote Similarity	NPD6054	Approved
0.6102	Remote Similarity	NPD7319	Approved

Structure

CID324700 OpenBabel06191716172D 29 32 0 0 1 0 0 0 0 0999 V2000 -0.0014 1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 1.4589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5298 -2.4322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2147 -2.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6864 -0.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8437 -2.4327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8429 0.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5283 3.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -1.4593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5295 -1.4588 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 5.0810 -2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 4.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 2.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 1 1 1 0 0 0 13 16 1 0 0 0 0 14 23 1 1 0 0 0 15 25 1 1 0 0 0 16 24 1 6 0 0 0 17 22 1 0 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 22 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 1 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	122340
ChEMBL	CHEMBL1254416
ZINC

Physicochemical Properties

Molecular Weight:	408.29
ALogP:	-0.4664
MLogP:	3.55
XLogP:	4.093
# Rotatable Bonds:	11
Polar Surface Area:	97.99
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	29

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