Details of the Drug

General Information of Drug (ID: DMOWNB4)

Drug Name
2,3-dihydroxypropanal
Synonyms
DL-Glyceraldehyde; glyceraldehyde; 2,3-Dihydroxypropanal; Glyceric aldehyde; Glycerose; Glycerinaldehyde; Glycerinformal; 56-82-6; Propanal, 2,3-dihydroxy-; 2,3-Dihydroxypropionaldehyde; DL-GLYC; Aldotriose; alpha,beta-dihydroxypropionaldehyde; 367-47-5; Glyceraldehyde, (+-)-; Propionaldehyde, 2,3-dihydroxy-; aldose; U 1188; D,L-glyceraldehyde; NSC 67934; BRN 0635844; AI3-24475; (+/-)-Glyceraldehyde; EINECS 206-695-9; EINECS 200-290-0; DLG; .alpha.,.beta.-Dihydroxypropionaldehyde; 2,3-dihydroxy-propionaldehyde; CHEBI:5445
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) 90.08
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H6O3
IUPAC Name
2,3-dihydroxypropanal
Canonical SMILES
C(C(C=O)O)O
InChI
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
InChIKey
MNQZXJOMYWMBOU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
751
ChEBI ID
CHEBI:5445
CAS Number
56-82-6
TTD ID
D09PNQ
INTEDE ID
DR1997
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aldo-keto reductase 1A1 (AKR1A1)
Main DME 		DED2FW3 AK1A1_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [3]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Regulation of Drug Effects [4]
Aldo-keto reductase family 1 member B15 (AKR1B15) OTUEXSWH AK1BF_HUMAN Regulation of Drug Effects [5]
Short-chain dehydrogenase/reductase 3 (DHRS3) OTSK1DTP DHRS3_HUMAN Regulation of Drug Effects [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Aldo-keto reductase 1A1 (AKR1A1) DME AKR1A1 7.60E-36 -7.96E-01 -2.41E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10. Proc Natl Acad Sci U S A. 2007 Dec 26;104(52):20764-9.
2 The C-terminal loop of aldehyde reductase determines the substrate and inhibitor specificity. Biochemistry. 1996 Nov 12;35(45):14276-80.
3 Aldo-keto reductases from the AKR1B subfamily: retinoid specificity and control of cellular retinoic acid levels. Chem Biol Interact. 2009 Mar 16;178(1-3):171-7. doi: 10.1016/j.cbi.2008.10.027. Epub 2008 Oct 25.
4 Inhibiting wild-type and C299S mutant AKR1B10; a homologue of aldose reductase upregulated in cancers. Eur J Pharmacol. 2008 Apr 28;584(2-3):213-21.
5 Functional expression of novel human and murine AKR1B genes. Chem Biol Interact. 2011 May 30;191(1-3):177-84.
6 Molecular and biochemical characterisation of human short-chain dehydrogenase/reductase member 3 (DHRS3). Chem Biol Interact. 2015 Jun 5;234:178-87.