NPASS Natural Product

Natural Product: NPC62045

Natural Product ID:	NPC62045
Common Name:	2-Azaniumyl-4-Methylpentanoate
IUPAC Name:	2-azaniumyl-4-methylpentanoate
Synonyms:
Molecular Formula:	C6H13NO2
Standard InCHIKey:	ROHFNLRQFUQHCH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Canonical SMILES:	NC(C(=O)O)CC(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21027	Daphnia magna	Species	Daphniidae	Eukaryota	PMID[20117838]
NPO22109	Streptomyces clavuligerus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	TM-MC*
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	57

Activity Type	# Activity
Cell Line	57

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

Showing 1 to 10 of 57 entries

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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 NPC62045 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	47
0.1-0.2	13522
0.2-0.3	12267
0.3-0.4	4190
0.4-0.5	543
0.5-0.6	164
0.6-0.7	94
0.7-0.8	34
0.8-0.85	17
0.85-0.9	3
0.9-0.95	2
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.5614	Remote Similarity	NPC87359
0.5625	Remote Similarity	NPC175342
0.5625	Remote Similarity	NPC471129
0.5634	Remote Similarity	NPC185084
0.5636	Remote Similarity	NPC55023

Showing 1 to 5 of 200 entries

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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 NPC62045 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	48
0.1-0.2	4291
0.2-0.3	3434
0.3-0.4	941
0.4-0.5	275
0.5-0.6	88
0.6-0.7	54
0.7-0.8	19
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5606	Remote Similarity	NPD1151	Approved
0.5614	Remote Similarity	NPD9214	Phase 3
0.5614	Remote Similarity	NPD9213	Approved
0.5636	Remote Similarity	NPD9658	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD3724	Clinical (unspecified phase)

Showing 1 to 5 of 110 entries

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Structure

External Identifiers

PubChem CID	5255803;857
ChEMBL	CHEMBL46575
ZINC

Physicochemical Properties

Molecular Weight:	131.09
ALogP:	-0.3183
MLogP:	1.79
XLogP:	-1.389
# Rotatable Bonds:	7
Polar Surface Area:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	9

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