NPASS Natural Product

Natural Product: NPC230087

Natural Product ID:	NPC230087
Common Name:	Diaminopyrimidine
IUPAC Name:	pyrimidine-2,4-diamine
Synonyms:	Diaminopyrimidine
Molecular Formula:	C4H6N4
Standard InCHIKey:	YAAWASYJIRZXSZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
Canonical SMILES:	N=c1cc[nH]c(=N)[nH]1
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
NPO18950	Cephalotaxus fortunei	Species	Taxaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2	ug/ml	20606069
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug/ml	20606069

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 NPC230087 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	17660
0.1-0.2	11189
0.2-0.3	1769
0.3-0.4	213
0.4-0.5	40
0.5-0.6	10
0.6-0.7	7
0.7-0.8	1
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
0.7547	Intermediate Similarity	NPC212436
0.6964	Remote Similarity	NPC39250
0.68	Remote Similarity	NPC57565
0.6346	Remote Similarity	NPC253366
0.6346	Remote Similarity	NPC97568
0.6296	Remote Similarity	NPC188989
0.625	Remote Similarity	NPC32934
0.6122	Remote Similarity	NPC31657
0.5918	Remote Similarity	NPC163099

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC230087 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	961
0.1-0.2	5407
0.2-0.3	2394
0.3-0.4	289
0.4-0.5	92
0.5-0.6	7
0.6-0.7	11
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
0.68	Remote Similarity	NPD8841	Approved
0.6667	Remote Similarity	NPD1097	Approved
0.6667	Remote Similarity	NPD8844	Approved
0.6667	Remote Similarity	NPD1098	Approved
0.6667	Remote Similarity	NPD8843	Phase 3
0.6562	Remote Similarity	NPD9643	Approved
0.6471	Remote Similarity	NPD1144	Phase 2
0.6364	Remote Similarity	NPD8570	Approved
0.6275	Remote Similarity	NPD9015	Phase 2
0.619	Remote Similarity	NPD9642	Approved
0.6	Remote Similarity	NPD9059	Approved
0.5823	Remote Similarity	NPD1353	Suspended

Structure

External Identifiers

PubChem CID	67431
ChEMBL	CHEMBL1233987
ZINC

Physicochemical Properties

Molecular Weight:	110.06
ALogP:	-0.5947
MLogP:	1.46
XLogP:	1.219
# Rotatable Bonds:	0
Polar Surface Area:	71.76
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	8

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