NPASS Natural Product

Natural Product: NPC327941

Natural Product ID:	NPC327941
Common Name:	2-Amino-4-Oxo-1,7-Dihydropyrrolo[2,3-D]Pyrimidine-5-Carbonitrile
IUPAC Name:	2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms:
Molecular Formula:	C7H5N5O
Standard InCHIKey:	FMKSMYDYKXQYRV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
Canonical SMILES:	N#Cc1c[nH]c2c1c(O)nc(=N)[nH]2
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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]

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Biological Activity

Activity Type	# Activity
Ki	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ki	=	5800	nM	19916554
NPT2621	Individual Protein	Pteridine reductase 1	Leishmania major	Ki	>	27000	nM	19916554

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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 NPC327941 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	1012
0.1-0.2	19663
0.2-0.3	6777
0.3-0.4	1789
0.4-0.5	1414
0.5-0.6	224
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5602	Remote Similarity	NPC159856
0.5603	Remote Similarity	NPC163105
0.5616	Remote Similarity	NPC63433
0.5618	Remote Similarity	NPC313791
0.5677	Remote Similarity	NPC165370

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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 NPC327941 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	1470
0.2-0.3	2856
0.3-0.4	2431
0.4-0.5	1817
0.5-0.6	302
0.6-0.7	13
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5608	Remote Similarity	NPD9360	Approved
0.5611	Remote Similarity	NPD2293	Phase 2
0.5652	Remote Similarity	NPD1063	Phase 2
0.5676	Remote Similarity	NPD307	Approved
0.5691	Remote Similarity	NPD3593	Approved

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Structure

External Identifiers

PubChem CID	446357
ChEMBL	CHEMBL577120
ZINC

Physicochemical Properties

Molecular Weight:	175.05
ALogP:	-1.0717
MLogP:	1.57
XLogP:	-0.607
# Rotatable Bonds:	1
Polar Surface Area:	108.05
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	13

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