NPASS Natural Product

Natural Product: NPC470139

Natural Product ID:	NPC470139
Common Name:	Methyl 2-(Ethoxycarbonylamino)-3-(1-Methylimidazol-4-Yl)Propanoate
IUPAC Name:	methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate
Synonyms:
Molecular Formula:	C11H17N3O4
Standard InCHIKey:	YWUXMLPRMREDKJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16)
Canonical SMILES:	CCOC(=NC(C(=O)OC)Cc1ncn(c1)C)O
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
NPO9032	Geotrichum candidum	Species	Dipodascaceae	Eukaryota				PMID[20488699]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	29300	nM	24900575

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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 NPC470139 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	125
0.1-0.2	13188
0.2-0.3	13103
0.3-0.4	2939
0.4-0.5	1311
0.5-0.6	192
0.6-0.7	14
0.7-0.8	5
0.8-0.85	8
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5602	Remote Similarity	NPC156461
0.5602	Remote Similarity	NPC21448
0.5602	Remote Similarity	NPC107374
0.5602	Remote Similarity	NPC317746
0.5607	Remote Similarity	NPC239737

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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 NPC470139 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	97
0.1-0.2	1068
0.2-0.3	3185
0.3-0.4	2834
0.4-0.5	1521
0.5-0.6	405
0.6-0.7	32
0.7-0.8	12
0.8-0.85	7
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
0.5602	Remote Similarity	NPD250	Approved
0.5602	Remote Similarity	NPD249	Approved
0.5607	Remote Similarity	NPD2624	Phase 2
0.5607	Remote Similarity	NPD2646	Discontinued
0.5611	Remote Similarity	NPD3347	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	54585577
ChEMBL	CHEMBL1780250
ZINC

Physicochemical Properties

Molecular Weight:	255.12
ALogP:	1.0471
MLogP:	1.9
XLogP:	0.642
# Rotatable Bonds:	11
Polar Surface Area:	85.94
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	18

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