Details of the Drug

General Information of Drug (ID: DMVIDQL)

Drug Name

D-alanine

Synonyms

D-alanine; 338-69-2; H-D-Ala-OH; (2R)-2-aminopropanoic acid; (R)-Alanine; (R)-2-aminopropanoic acid; D-2-Aminopropionic acid; D-alpha-Alanine; Alanine, D-; Alanine D-form; D-Alanin; (R)-2-Aminopropionic acid; D-alpha-Aminopropionsaeure; (R)-2-Aminopropionsaeure; Ba 2776; D-alpha-aminopropionic acid; UNII-E3UDS4613U; D-.alpha.-Alanine; D-(-)-Alanine; CHEMBL66693; E3UDS4613U; CHEBI:15570; QNAYBMKLOCPYGJ-UWTATZPHSA-N; MFCD00008077; DAL; NCGC00024493-02; D-Alanine, 99+%; DSSTox_RID_81027; DSSTox_CID_25649; DSSTox_GSID_45649

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

89.09

Topological Polar Surface Area (xlogp)

-3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C3H7NO2
IUPAC Name: (2R)-2-aminopropanoic acid
Canonical SMILES: C[C@H](C(=O)O)N
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N

Cross-matching ID

PubChem CID: 71080
ChEBI ID: CHEBI:15570
CAS Number: 338-69-2
DrugBank ID: DB01786
TTD ID: D01BCI
VARIDT ID: DR00863

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4678).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
4	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
5	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
6	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
7	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
8	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
9	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
10	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.