NPASS Natural Product

Natural Product: NPC8104

Natural Product ID:	NPC8104
Common Name:	Caulerpin
IUPAC Name:
Synonyms:	Caulerpin
Molecular Formula:	C24H18N2O4
Standard InCHIKey:	PVWALMHWUOWPPA-HCOJNGAVSA-N
Standard InCHI:	InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18-
Canonical SMILES:	COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21945	Amomum melegueta	Species	Zingiberaceae	Eukaryota	UNPD*
NPO12214	Leontice robustum	Species	Berberidaceae	Eukaryota	UNPD*
NPO27917	Ulmus campestris	Species	Ulmaceae	Eukaryota	UNPD*
NPO28420	Guizotia scabra	Species	Asteraceae	Eukaryota	UNPD*
NPO28403	Comanthus bennetti	Species	Comatulidae	Eukaryota	UNPD*
NPO28522	Flustra denticulata	Species	Flustridae	Eukaryota	UNPD*
NPO28505	Arum palaestinum	Species	Araceae	Eukaryota	UNPD*
NPO28493	Euphorbia cuneata	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO28122	Senecio chionophilus	Species	Asteraceae	Eukaryota	UNPD*
NPO27931	Caulerpa taxifolia	Species	Caulerpaceae	Eukaryota	PMID[16563751]
NPO28314	Hakea trifurcata	Species	Proteaceae	Eukaryota	UNPD*
NPO28227	Prunus speciosa	Species	Rosaceae	Eukaryota	UNPD*
NPO28279	Mikania cordifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO27889	Anacyclus monanthos	Species	Asteraceae	Eukaryota	UNPD*
NPO27701	Otholobium glandulosum	Species	Fabaceae	Eukaryota	UNPD*
NPO28645	Chondria armata	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO28082	Corydalis tashiroi	Species	Papaveraceae	Eukaryota	UNPD*
NPO27849	Raoulia australis	Species	Asteraceae	Eukaryota	UNPD*
NPO28105	Coriolopsis gallica	Species	Coriolaceae	Eukaryota	UNPD*
NPO27768	Terminalia brachystemma	Species	Combretaceae	Eukaryota	UNPD*
NPO28539	Xestospongia vanilla	Species	Petrosiidae	Eukaryota	UNPD*
NPO28030	Polysiphonia nigra	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO28156	Nezara viridula	Species	Pentatomidae	Eukaryota	UNPD*
NPO27969	Elvira biflora	Species	Trochilidae	Eukaryota	UNPD*
NPO28331	Astragalus siculus	Species	Fabaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	47
IC50	1
Others	9

Activity Type	# Activity
Cell Line	53
Individual Protein	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	3770	nM	16563751
NPT396	Cell Line	T47D	Homo sapiens	Activity	<=	10	%	19921787
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	15	%	19921787
NPT306	Cell Line	PC-3	Homo sapiens	GI	=	52	%	19921787
NPT1059	Cell Line	HMEC	Homo sapiens	GI	<	25	%	19921787
NPT2	Others	Unspecified		Inhibition	=	30	%	19921787
NPT2	Others	Unspecified		Inhibition	=	87	%	19921787
NPT2	Others	Unspecified		Inhibition	=	57	%	19921787
NPT368	Cell Line	SN12C	Homo sapiens	GI50		34355.79	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		15523.87	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		22233.1	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		38106.58	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		7603.26	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		41975.9	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		33496.54	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		28773.98	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		12852.87	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		39174.19	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		24831.33	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		10864.26	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		19453.6	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		26607.25	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		33728.73	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		13708.82	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		32583.67	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		34355.79	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		6081.35	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		35156.04	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		25176.77	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		26242.19	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		18749.95	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		25585.86	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		14354.89	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		33265.96	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		22029.26	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		14223.29	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		19543.39	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		10327.61	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		20230.19	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		13304.54	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		19906.73	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		37931.5	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		14655.48	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		7533.56	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		40271.7	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		11246.05	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		16826.74	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		50003.45	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		12735.03	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		50003.45	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 NPC8104 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	216
0.1-0.2	2261
0.2-0.3	9471
0.3-0.4	13326
0.4-0.5	2877
0.5-0.6	1453
0.6-0.7	1044
0.7-0.8	240
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8293	Intermediate Similarity	NPC470509
0.7886	Intermediate Similarity	NPC280290
0.7879	Intermediate Similarity	NPC92796
0.7879	Intermediate Similarity	NPC135141
0.7862	Intermediate Similarity	NPC242556
0.7843	Intermediate Similarity	NPC475450
0.7802	Intermediate Similarity	NPC67288
0.7784	Intermediate Similarity	NPC473189
0.7765	Intermediate Similarity	NPC471943
0.7748	Intermediate Similarity	NPC250361
0.774	Intermediate Similarity	NPC160381
0.773	Intermediate Similarity	NPC53947
0.7718	Intermediate Similarity	NPC41174
0.7712	Intermediate Similarity	NPC473587
0.7697	Intermediate Similarity	NPC471458
0.7677	Intermediate Similarity	NPC473930
0.7669	Intermediate Similarity	NPC37548
0.7669	Intermediate Similarity	NPC124005
0.7662	Intermediate Similarity	NPC475428
0.7654	Intermediate Similarity	NPC288838
0.7647	Intermediate Similarity	NPC473762
0.7613	Intermediate Similarity	NPC179365
0.7605	Intermediate Similarity	NPC299594
0.7596	Intermediate Similarity	NPC102592
0.7596	Intermediate Similarity	NPC79356
0.759	Intermediate Similarity	NPC470507
0.7571	Intermediate Similarity	NPC117027
0.7548	Intermediate Similarity	NPC22079
0.7526	Intermediate Similarity	NPC36405
0.7515	Intermediate Similarity	NPC473320
0.75	Intermediate Similarity	NPC276540
0.75	Intermediate Similarity	NPC233050
0.75	Intermediate Similarity	NPC76982
0.7485	Intermediate Similarity	NPC470440
0.7485	Intermediate Similarity	NPC38736
0.7473	Intermediate Similarity	NPC74413
0.7459	Intermediate Similarity	NPC102338
0.7459	Intermediate Similarity	NPC63199
0.7459	Intermediate Similarity	NPC473666
0.7459	Intermediate Similarity	NPC111602
0.7459	Intermediate Similarity	NPC321708
0.7459	Intermediate Similarity	NPC196251
0.7455	Intermediate Similarity	NPC187951
0.7453	Intermediate Similarity	NPC284635
0.7453	Intermediate Similarity	NPC59084
0.7447	Intermediate Similarity	NPC193761
0.7446	Intermediate Similarity	NPC19692
0.7446	Intermediate Similarity	NPC220151
0.7443	Intermediate Similarity	NPC284775
0.7443	Intermediate Similarity	NPC14325
0.7443	Intermediate Similarity	NPC28848
0.744	Intermediate Similarity	NPC184476
0.7439	Intermediate Similarity	NPC129042
0.7432	Intermediate Similarity	NPC55493
0.7427	Intermediate Similarity	NPC271734
0.7418	Intermediate Similarity	NPC206967
0.7416	Intermediate Similarity	NPC275292
0.7416	Intermediate Similarity	NPC243381
0.7412	Intermediate Similarity	NPC229173
0.741	Intermediate Similarity	NPC24678
0.741	Intermediate Similarity	NPC105818
0.7396	Intermediate Similarity	NPC216643
0.7391	Intermediate Similarity	NPC312092
0.7386	Intermediate Similarity	NPC56618
0.7377	Intermediate Similarity	NPC138370
0.7377	Intermediate Similarity	NPC476460
0.7374	Intermediate Similarity	NPC470205
0.7371	Intermediate Similarity	NPC161861
0.7368	Intermediate Similarity	NPC214106
0.7358	Intermediate Similarity	NPC198988
0.7354	Intermediate Similarity	NPC260900
0.7346	Intermediate Similarity	NPC115611
0.7346	Intermediate Similarity	NPC2949
0.7314	Intermediate Similarity	NPC6982
0.7312	Intermediate Similarity	NPC472293
0.7312	Intermediate Similarity	NPC325252
0.7303	Intermediate Similarity	NPC6093
0.7301	Intermediate Similarity	NPC473868
0.7301	Intermediate Similarity	NPC277157
0.7301	Intermediate Similarity	NPC63157
0.7288	Intermediate Similarity	NPC151635
0.7283	Intermediate Similarity	NPC115232
0.7278	Intermediate Similarity	NPC477815
0.7277	Intermediate Similarity	NPC132539
0.7273	Intermediate Similarity	NPC159856
0.7273	Intermediate Similarity	NPC227582
0.7273	Intermediate Similarity	NPC314372
0.7263	Intermediate Similarity	NPC88110
0.7263	Intermediate Similarity	NPC469896
0.7256	Intermediate Similarity	NPC190296
0.7253	Intermediate Similarity	NPC311858
0.7251	Intermediate Similarity	NPC475990
0.7251	Intermediate Similarity	NPC474880
0.7251	Intermediate Similarity	NPC221786
0.7249	Intermediate Similarity	NPC214428
0.7249	Intermediate Similarity	NPC475151
0.7247	Intermediate Similarity	NPC59269
0.7243	Intermediate Similarity	NPC472292
0.7239	Intermediate Similarity	NPC238499
0.7239	Intermediate Similarity	NPC469767
0.7239	Intermediate Similarity	NPC469780
0.7239	Intermediate Similarity	NPC469761
0.7239	Intermediate Similarity	NPC469779
0.7239	Intermediate Similarity	NPC469784
0.7239	Intermediate Similarity	NPC469768
0.7239	Intermediate Similarity	NPC469783
0.7235	Intermediate Similarity	NPC285469
0.7234	Intermediate Similarity	NPC131887
0.7228	Intermediate Similarity	NPC329858
0.7228	Intermediate Similarity	NPC324091
0.7225	Intermediate Similarity	NPC271797
0.7225	Intermediate Similarity	NPC21174
0.7225	Intermediate Similarity	NPC311276
0.7208	Intermediate Similarity	NPC477979
0.7208	Intermediate Similarity	NPC474412
0.7207	Intermediate Similarity	NPC213468
0.7205	Intermediate Similarity	NPC218268
0.7204	Intermediate Similarity	NPC247735
0.7204	Intermediate Similarity	NPC472295
0.7204	Intermediate Similarity	NPC269886
0.7204	Intermediate Similarity	NPC304203
0.7204	Intermediate Similarity	NPC81802
0.7204	Intermediate Similarity	NPC472210
0.7202	Intermediate Similarity	NPC477065
0.7198	Intermediate Similarity	NPC133003
0.7198	Intermediate Similarity	NPC99939
0.7198	Intermediate Similarity	NPC308931
0.7196	Intermediate Similarity	NPC241024
0.7196	Intermediate Similarity	NPC472297
0.7196	Intermediate Similarity	NPC472296
0.7195	Intermediate Similarity	NPC469766
0.7186	Intermediate Similarity	NPC477134
0.7179	Intermediate Similarity	NPC475165
0.7178	Intermediate Similarity	NPC73767
0.7178	Intermediate Similarity	NPC88097
0.7175	Intermediate Similarity	NPC252572
0.7175	Intermediate Similarity	NPC34508
0.7174	Intermediate Similarity	NPC61435
0.7174	Intermediate Similarity	NPC46413
0.7167	Intermediate Similarity	NPC91179
0.7165	Intermediate Similarity	NPC266249
0.716	Intermediate Similarity	NPC125746
0.716	Intermediate Similarity	NPC84911
0.7159	Intermediate Similarity	NPC474897
0.7158	Intermediate Similarity	NPC252338
0.715	Intermediate Similarity	NPC277350
0.7143	Intermediate Similarity	NPC250129
0.7143	Intermediate Similarity	NPC82370
0.7135	Intermediate Similarity	NPC141353
0.7135	Intermediate Similarity	NPC314333
0.7128	Intermediate Similarity	NPC245916
0.7128	Intermediate Similarity	NPC284102
0.7126	Intermediate Similarity	NPC317105
0.7126	Intermediate Similarity	NPC478186
0.712	Intermediate Similarity	NPC473177
0.7119	Intermediate Similarity	NPC470498
0.7119	Intermediate Similarity	NPC126492
0.7118	Intermediate Similarity	NPC325903
0.7118	Intermediate Similarity	NPC73952
0.7118	Intermediate Similarity	NPC469760
0.7118	Intermediate Similarity	NPC259644
0.7118	Intermediate Similarity	NPC469786
0.7118	Intermediate Similarity	NPC469763
0.7118	Intermediate Similarity	NPC25008
0.7118	Intermediate Similarity	NPC469765
0.7118	Intermediate Similarity	NPC200743
0.7112	Intermediate Similarity	NPC326422
0.7111	Intermediate Similarity	NPC270009
0.7105	Intermediate Similarity	NPC192674
0.7101	Intermediate Similarity	NPC33421
0.7099	Intermediate Similarity	NPC29886
0.7099	Intermediate Similarity	NPC261195
0.7099	Intermediate Similarity	NPC96102
0.7097	Intermediate Similarity	NPC129909
0.7095	Intermediate Similarity	NPC84347
0.7093	Intermediate Similarity	NPC469762
0.7092	Intermediate Similarity	NPC123839
0.709	Intermediate Similarity	NPC141454
0.7083	Intermediate Similarity	NPC21605
0.7083	Intermediate Similarity	NPC201380
0.7083	Intermediate Similarity	NPC179787
0.7083	Intermediate Similarity	NPC123019
0.7081	Intermediate Similarity	NPC175474
0.7081	Intermediate Similarity	NPC34271
0.7076	Intermediate Similarity	NPC212376
0.7076	Intermediate Similarity	NPC75540
0.7076	Intermediate Similarity	NPC211572
0.7076	Intermediate Similarity	NPC70922
0.7076	Intermediate Similarity	NPC80597
0.7073	Intermediate Similarity	NPC104483
0.7073	Intermediate Similarity	NPC110126
0.7072	Intermediate Similarity	NPC16659
0.7071	Intermediate Similarity	NPC473547
0.7069	Intermediate Similarity	NPC16667
0.7068	Intermediate Similarity	NPC254240
0.7068	Intermediate Similarity	NPC128265
0.7068	Intermediate Similarity	NPC294909
0.7068	Intermediate Similarity	NPC312870
0.7068	Intermediate Similarity	NPC199851
0.7065	Intermediate Similarity	NPC141612

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC8104 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	682
0.2-0.3	1018
0.3-0.4	1401
0.4-0.5	2819
0.5-0.6	2285
0.6-0.7	716
0.7-0.8	73
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8408	Intermediate Similarity	NPD3833	Phase 3
0.8408	Intermediate Similarity	NPD3835	Phase 3
0.784	Intermediate Similarity	NPD4463	Approved
0.784	Intermediate Similarity	NPD4462	Approved
0.7625	Intermediate Similarity	NPD3834	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD2915	Discontinued
0.7562	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1592	Phase 3
0.75	Intermediate Similarity	NPD2844	Phase 3
0.7435	Intermediate Similarity	NPD2510	Approved
0.7435	Intermediate Similarity	NPD2509	Approved
0.7423	Intermediate Similarity	NPD5254	Discontinued
0.7407	Intermediate Similarity	NPD6176	Phase 1
0.7407	Intermediate Similarity	NPD5020	Approved
0.7396	Intermediate Similarity	NPD4326	Phase 2
0.7375	Intermediate Similarity	NPD1262	Discovery
0.7366	Intermediate Similarity	NPD5003	Discontinued
0.736	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD6595	Phase 3
0.732	Intermediate Similarity	NPD7470	Discontinued
0.7299	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD5104	Approved
0.7253	Intermediate Similarity	NPD5444	Phase 1
0.7225	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD2172	Phase 1
0.7196	Intermediate Similarity	NPD6249	Phase 2
0.7196	Intermediate Similarity	NPD6248	Phase 2
0.7188	Intermediate Similarity	NPD56	Approved
0.7188	Intermediate Similarity	NPD8282	Approved
0.7188	Intermediate Similarity	NPD8283	Approved
0.7178	Intermediate Similarity	NPD786	Approved
0.7174	Intermediate Similarity	NPD4334	Discontinued
0.716	Intermediate Similarity	NPD45	Approved
0.716	Intermediate Similarity	NPD6554	Approved
0.7152	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4499	Approved
0.712	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3800	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD5075	Discontinued
0.7099	Intermediate Similarity	NPD198	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD3785	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD1722	Approved
0.7088	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD3320	Approved
0.7088	Intermediate Similarity	NPD3318	Approved
0.7088	Intermediate Similarity	NPD3319	Phase 1
0.7081	Intermediate Similarity	NPD3385	Approved
0.7072	Intermediate Similarity	NPD5473	Discontinued
0.7068	Intermediate Similarity	NPD4501	Approved
0.7068	Intermediate Similarity	NPD4500	Approved
0.7062	Intermediate Similarity	NPD1325	Approved
0.7062	Intermediate Similarity	NPD1326	Approved
0.7056	Intermediate Similarity	NPD4398	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7865	Approved
0.7056	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3654	Approved
0.7043	Intermediate Similarity	NPD2565	Phase 2
0.7043	Intermediate Similarity	NPD2564	Approved
0.7041	Intermediate Similarity	NPD3100	Discontinued
0.7041	Intermediate Similarity	NPD4506	Discontinued
0.7039	Intermediate Similarity	NPD5065	Approved
0.7037	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5140	Approved
0.7029	Intermediate Similarity	NPD5138	Approved
0.7018	Intermediate Similarity	NPD2837	Discontinued
0.7011	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5021	Discontinued
0.7005	Intermediate Similarity	NPD5913	Phase 3
0.7005	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4075	Phase 2
0.7	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD2095	Phase 2
0.6995	Remote Similarity	NPD2094	Phase 2
0.6995	Remote Similarity	NPD2092	Phase 2
0.699	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.699	Remote Similarity	NPD8423	Phase 2
0.699	Remote Similarity	NPD8399	Phase 1
0.6989	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5897	Approved
0.6978	Remote Similarity	NPD5899	Approved
0.6978	Remote Similarity	NPD6452	Discontinued
0.6978	Remote Similarity	NPD5898	Approved
0.6973	Remote Similarity	NPD6217	Discontinued
0.6973	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.697	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD4315	Phase 2
0.6963	Remote Similarity	NPD7946	Pre-registration
0.6961	Remote Similarity	NPD3506	Approved
0.6961	Remote Similarity	NPD2144	Approved
0.6961	Remote Similarity	NPD3505	Approved
0.6961	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5487	Phase 1
0.6957	Remote Similarity	NPD2096	Phase 2
0.6957	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2091	Phase 2
0.6954	Remote Similarity	NPD1554	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD2642	Approved
0.6949	Remote Similarity	NPD2639	Approved
0.6944	Remote Similarity	NPD482	Approved
0.694	Remote Similarity	NPD4399	Phase 2
0.6937	Remote Similarity	NPD947	Approved
0.6935	Remote Similarity	NPD4948	Discontinued
0.6933	Remote Similarity	NPD4880	Discontinued
0.6931	Remote Similarity	NPD5632	Approved
0.6927	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3947	Discontinued
0.6923	Remote Similarity	NPD1528	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4079	Approved
0.6923	Remote Similarity	NPD5901	Discontinued
0.6923	Remote Similarity	NPD4076	Approved
0.6915	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6206	Phase 1
0.691	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5501	Discontinued
0.6902	Remote Similarity	NPD5596	Phase 2
0.6898	Remote Similarity	NPD1534	Approved
0.6888	Remote Similarity	NPD8403	Phase 1
0.6884	Remote Similarity	NPD5475	Discontinued
0.6875	Remote Similarity	NPD972	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6261	Phase 3
0.6872	Remote Similarity	NPD8072	Approved
0.6872	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6476	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6158	Phase 2
0.6857	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD8322	Phase 2
0.6848	Remote Similarity	NPD3038	Discontinued
0.6839	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD3323	Discontinued
0.6832	Remote Similarity	NPD3394	Approved
0.6832	Remote Similarity	NPD3393	Approved
0.6832	Remote Similarity	NPD3389	Approved
0.6831	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD1683	Approved
0.6821	Remote Similarity	NPD8073	Approved
0.6814	Remote Similarity	NPD6770	Approved
0.6811	Remote Similarity	NPD5106	Approved
0.6811	Remote Similarity	NPD5105	Approved
0.6806	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4601	Approved
0.6804	Remote Similarity	NPD6479	Discontinued
0.6804	Remote Similarity	NPD4600	Approved
0.6804	Remote Similarity	NPD5427	Suspended
0.6804	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7957	Phase 1
0.6796	Remote Similarity	NPD6182	Approved
0.6796	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD43	Approved
0.6793	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD1254	Approved
0.6788	Remote Similarity	NPD1253	Approved
0.6788	Remote Similarity	NPD1255	Approved
0.6788	Remote Similarity	NPD1256	Approved
0.678	Remote Similarity	NPD1853	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD2882	Phase 1
0.6755	Remote Similarity	NPD8431	Approved
0.6755	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD8395	Approved
0.6753	Remote Similarity	NPD8396	Approved
0.6753	Remote Similarity	NPD6999	Discontinued
0.6753	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD5426	Phase 3
0.6751	Remote Similarity	NPD2721	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD8098	Approved
0.675	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD8160	Phase 2
0.6746	Remote Similarity	NPD2006	Phase 2
0.6738	Remote Similarity	NPD7424	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD7709	Discontinued
0.6736	Remote Similarity	NPD2880	Discontinued
0.6723	Remote Similarity	NPD1404	Approved
0.6723	Remote Similarity	NPD1403	Approved
0.6722	Remote Similarity	NPD2641	Approved
0.6722	Remote Similarity	NPD2640	Approved
0.6719	Remote Similarity	NPD3791	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD4418	Discontinued
0.6717	Remote Similarity	NPD2715	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7001	Phase 3
0.6717	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5416	Discontinued
0.6704	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD750	Phase 2
0.6702	Remote Similarity	NPD5809	Phase 3
0.6701	Remote Similarity	NPD2920	Discontinued
0.67	Remote Similarity	NPD3757	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD6550	Discontinued
0.6684	Remote Similarity	NPD3871	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD3870	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2392	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3825	Phase 3
0.6667	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3390	Phase 2

Structure

CID8104 OpenBabel06191715332D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.4603 5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 3.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 3.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 3.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 4.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 4.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -0.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL377236
ZINC

Physicochemical Properties

Molecular Weight:	398.13
ALogP:	-0.6232
MLogP:	3.44
XLogP:	5.678
# Rotatable Bonds:	6
Polar Surface Area:	84.18
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs