NPASS Natural Product

Natural Product: NPC90240

Natural Product ID:	NPC90240
Common Name:	4-Amino-1-(2,7-Dihydroxy-2-Oxo-Tetrahydro-2Lambda5-Furo[3,2-D][1,3,2]Dioxaphosphinin-6-Yl)-1H-Pyrimidin-2-One
IUPAC Name:	1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
Synonyms:
Molecular Formula:	C9H12N3O7P
Standard InCHIKey:	WCPTXJJVVDAEMW-XVFCMESISA-N
Standard InCHI:	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
Canonical SMILES:	O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1ccc(=N)nc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota				PMID[25017019]

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Biological Activity

Activity Type	# Activity
Kd	1
Others	1

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	ID50	=	43	ug/ml	2535876
NPT2	Others	Unspecified		Kd	=	925000	nM	19320487

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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 NPC90240 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	65
0.1-0.2	8981
0.2-0.3	18798
0.3-0.4	2512
0.4-0.5	427
0.5-0.6	65
0.6-0.7	12
0.7-0.8	18
0.8-0.85	1
0.85-0.9	1
0.9-0.95	5
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.5603	Remote Similarity	NPC177169
0.5606	Remote Similarity	NPC313962
0.5612	Remote Similarity	NPC186619
0.5643	Remote Similarity	NPC251233
0.5643	Remote Similarity	NPC211820

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90240 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	65
0.1-0.2	974
0.2-0.3	6168
0.3-0.4	1569
0.4-0.5	243
0.5-0.6	58
0.6-0.7	43
0.7-0.8	22
0.8-0.85	11
0.85-0.9	3
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.568	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD7761	Suspended
0.581	Remote Similarity	NPD9654	Phase 2
0.5816	Remote Similarity	NPD9347	Approved
0.5816	Remote Similarity	NPD9346	Approved

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Structure

External Identifiers

PubChem CID	19236
ChEMBL	CHEMBL72442
ZINC

Physicochemical Properties

Molecular Weight:	305.04
ALogP:	-1.7151
MLogP:	1.24
XLogP:	-1.675
# Rotatable Bonds:	4
Polar Surface Area:	154.71
# H-Bond Aceptor:	10
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	20

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