NPASS Natural Product

Natural Product: NPC315551

Natural Product ID:	NPC315551
Common Name:	2,6,8-Trimethyl-4A-(2-Oxopropyl)-4H-Pyrimido[5,4-E][1,2,4]Triazine-3,5,7-Trione
IUPAC Name:	2,6,8-trimethyl-4a-(2-oxopropyl)-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Synonyms:
Molecular Formula:	C11H15N5O4
Standard InCHIKey:	HUZNODILVCXFIG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H15N5O4/c1-6(17)5-11-7(13-16(4)9(19)12-11)14(2)10(20)15(3)8(11)18/h5H2,1-4H3,(H,12,19)
Canonical SMILES:	CC(=O)CC12N=C(O)N(N=C1N(C)C(=O)N(C2=O)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
NPO32241	Streptomyces sa-2289	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	59

Activity Type	# Activity
Cell Line	59

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	22284.35	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	33113.11	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	74644.88	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	38725.76	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	95060.48	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	25882.13	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	1000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	25703.96	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	13396.77	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	40086.67	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	31915.38	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	44771.33	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	34833.73	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	29376.5	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	51641.64	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	32136.61	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	34434.99	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	42953.64	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	10000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	63679.55	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	33884.42	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	52844.53	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	37670.38	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	73451.39	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	58076.44	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	71779.43	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	19815.27	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	82794.22	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	68076.94	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	35727.28	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	57676.65	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	78162.78	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	41783.04	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	30831.88	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	65917.39	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	30760.97	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	23878.11	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	27415.74	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	16982.44	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	90991.33	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	18620.87	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	39174.19	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	35892.19	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	57279.6	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	68076.94	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	52360.04	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 NPC315551 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	77
0.1-0.2	19279
0.2-0.3	10118
0.3-0.4	1201
0.4-0.5	197
0.5-0.6	16
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6962	Remote Similarity	NPC270720
0.5755	Remote Similarity	NPC475188

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315551 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	67
0.1-0.2	2426
0.2-0.3	5272
0.3-0.4	1227
0.4-0.5	148
0.5-0.6	21
0.6-0.7	0
0.7-0.8	0
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
0.5833	Remote Similarity	NPD9625	Approved
0.5625	Remote Similarity	NPD3628	Phase 3

Structure

External Identifiers

PubChem CID	127007
ChEMBL	CHEMBL1988357
ZINC

Physicochemical Properties

Molecular Weight:	281.11
ALogP:	-0.9881
MLogP:	1.68
XLogP:	-1.156
# Rotatable Bonds:	7
Polar Surface Area:	105.88
# H-Bond Aceptor:	9
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	20

Download Data

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