Details of the Drug

General Information of Drug (ID: DM0O8N6)

Drug Name

Propionate

Synonyms

propanoate; Propanoic acid, ion(1-); propanate; EtCO2 anion; UNII-AKW5EM890C; AKW5EM890C; pseudoacetate; metacetonate; ethanecarboxylate; 1972/3/7; 28488-34-8; CHEMBL500826; NCGC00159468-02; Bugle; Propionate ion; carboxylatoethane; AC1L2XEZ; Sentry Grain Preservative; AC1Q2RL9; CH3-CH2-COO(-); CHEBI:17272; CTK4G1579; DTXSID90222279; XBDQKXXYIPTUBI-UHFFFAOYSA-M; BDBM50257201; STL483862; AKOS015901051; NCGC00159468-03; NCGC00159468-04; CJ-04452; ZB014971; Propanoic acid,neodymium(3+) salt (9CI); LS-190254; 3002-EP2374454A1

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): 0

Molecular Weight (mw)

73.07

Topological Polar Surface Area (xlogp)

0.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C3H5O2-
IUPAC Name: propanoate
Canonical SMILES: CCC(=O)[O-]
InChI: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
InChIKey: XBDQKXXYIPTUBI-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 104745
ChEBI ID: CHEBI:17272
CAS Number: 72-03-7
TTD ID: D0B0SD
VARIDT ID: DR00156

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mycobacterium Biosynthetic alanine racemase (MycB alr)	TT6TMZU	ALR_MYCSM	Inhibitor	[1]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Sodium-coupled monocarboxylate transporter 1 (SLC5A8)	DTE3TAW	SC5A8_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Molecular dynamics studies of alanine racemase: a structural model for drug design. Biopolymers. 2003 Oct;70(2):186-200.
2	SLC transporters as a novel class of tumour suppressors: identity, function and molecular mechanisms. Biochem J. 2016 May 1;473(9):1113-24.
3	Clinical pharmacokinetic drug interaction studies of gabapentin enacarbil, a novel transported prodrug of gabapentin, with naproxen and cimetidine. Br J Clin Pharmacol. 2010 May;69(5):498-507.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Mechanism-based inactivation of alanine racemase by 3-halovinylglycines. J Biol Chem. 1991 Nov 15;266(32):21657-65.