NPASS Natural Product

Natural Product: NPC168702

Natural Product ID:	NPC168702
Common Name:	(2S,3S,4R,5S)-2-(4-Aminopyrrolo[2,3-D]Pyrimidin-7-Yl)-5-(Hydroxymethyl)Oxolane-3,4-Diol
IUPAC Name:	(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms:
Molecular Formula:	C11H14N4O4
Standard InCHIKey:	HDZZVAMISRMYHH-UGYAYLCHSA-N
Standard InCHI:	InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m0/s1
Canonical SMILES:	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1ccc2c1ncnc2N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10847	Randia longiflora	Species	Rubiaceae	Eukaryota	UNPD*
NPO12856	Kadsura induta	Species	Schisandraceae	Eukaryota	UNPD*
NPO12969	Phyllosticta hydrangeae	Species	Phyllostictaceae	Eukaryota	UNPD*
NPO2221	Lophozia lycopodioides	Species	Scapaniaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Individual Protein	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	IC50	=	300000	nM	20129792
NPT2	Others	Unspecified		IC50	=	200000	nM	20129792
NPT2	Others	Unspecified		Ratio IC50	=	1.5		20129792

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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 NPC168702 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	258
0.1-0.2	7435
0.2-0.3	17813
0.3-0.4	2820
0.4-0.5	1922
0.5-0.6	531
0.6-0.7	75
0.7-0.8	32
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC233936
0.5602	Remote Similarity	NPC84268
0.5615	Remote Similarity	NPC469975
0.5625	Remote Similarity	NPC471322
0.5625	Remote Similarity	NPC469813

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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 NPC168702 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	915
0.2-0.3	2338
0.3-0.4	2769
0.4-0.5	1781
0.5-0.6	1077
0.6-0.7	116
0.7-0.8	29
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5856	Remote Similarity	NPD5567	Approved
0.586	Remote Similarity	NPD1709	Phase 1
0.586	Remote Similarity	NPD4074	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD2445	Approved
0.5862	Remote Similarity	NPD2446	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	46233579
ChEMBL	CHEMBL599189
ZINC

Physicochemical Properties

Molecular Weight:	266.10
ALogP:	-2.2791
MLogP:	1.79
XLogP:	-1.263
# Rotatable Bonds:	6
Polar Surface Area:	126.65
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	19

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