NPASS Natural Product

Natural Product: NPC198301

Natural Product ID:	NPC198301
Common Name:	N-Methyl-L-Alanine
IUPAC Name:	(2S)-2-(methylazaniumyl)propanoate
Synonyms:
Molecular Formula:	C4H9NO2
Standard InCHIKey:	GDFAOVXKHJXLEI-VKHMYHEASA-N
Standard InCHI:	InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
Canonical SMILES:	C[C@@H](C(=O)O)NC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12706	Dichapetalum cymosum	Species	Dichapetalaceae	Eukaryota	UNPD*
NPO20987	Penicillium janthinellum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO5116	Fagara nitida	NA	NA	NA	UNPD*
NPO6767	Bursa pastoris	Species	Bursidae	Eukaryota	UNPD*
NPO8219	Kielmeyera speciosa	Species	Calophyllaceae	Eukaryota	UNPD*
NPO8852	Croton jatrophoides	Species	Euphorbiaceae	Eukaryota	UNPD*

Showing 1 to 6 of 6 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Individual Protein	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1006	Individual Protein	Proton-coupled amino acid transporter 1	Homo sapiens	Ki	=	2200000	nM	21955456

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC198301 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	705
0.1-0.2	22634
0.2-0.3	6054
0.3-0.4	958
0.4-0.5	293
0.5-0.6	98
0.6-0.7	97
0.7-0.8	42
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5636	Remote Similarity	NPC295832
0.5636	Remote Similarity	NPC27359
0.5636	Remote Similarity	NPC198398
0.5652	Remote Similarity	NPC327272
0.566	Remote Similarity	NPC101249

Showing 1 to 5 of 172 entries

Previous1 2 3 4 5…35Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198301 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	5946
0.2-0.3	2108
0.3-0.4	571
0.4-0.5	177
0.5-0.6	100
0.6-0.7	57
0.7-0.8	14
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD9227	Discontinued
0.5614	Remote Similarity	NPD9419	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD8545	Approved
0.5625	Remote Similarity	NPD333	Approved
0.5625	Remote Similarity	NPD330	Approved

Showing 1 to 5 of 108 entries

Previous1 2 3 4 5…22Next

Structure

External Identifiers

PubChem CID	6971259;5288725
ChEMBL	CHEMBL1234201
ZINC

Physicochemical Properties

Molecular Weight:	103.06
ALogP:	-0.6637
MLogP:	1.57
XLogP:	-0.268
# Rotatable Bonds:	5
Polar Surface Area:	49.33
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	7

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs