Details of the Drug

General Information of Drug (ID: DMG98QO)

Drug Name
M3541
Synonyms
Aminomalonic acid; 1068-84-4; Aminomalonate; 2-Aminomalonic acid; 2-Aminopropanedioic Acid; alpha-Aminomalonic acid; Propanedioic acid, amino-; aminopropanedioic acid; Propanedioic acid,2-amino-; CHEBI:17475; C00872; Q-102736; Malonic acid, amino-; Aminomalonicacid; Aminopropanedioate; amino-Propanedioate; amino-Malonic acid; a-aminomalonic acid; NSC 352096; amino-Propanedioic acid; AC1L2PBO; .alpha.-Aminomalonic acid; AC1Q5S2H; Propanedioic acid, 2-amino-; SCHEMBL209221; Malonic acid, amino- (8CI); Jsp000609; CHEMBL1232731; KS-00000K
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 119.08
Logarithm of the Partition Coefficient (xlogp) -3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C3H5NO4
IUPAC Name
2-aminopropanedioic acid
Canonical SMILES
C(C(=O)O)(C(=O)O)N
InChI
InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
InChIKey
JINBYESILADKFW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
100714
ChEBI ID
CHEBI:17475
CAS Number
1068-84-4
DrugBank ID
DB02289
TTD ID
D0NW8C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ATM serine/threonine kinase (ATM) TTKBM7V ATM_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Fragile X messenger ribonucleoprotein 1 (FMR1) OTWEV0T5 FMR1_HUMAN Regulation of Drug Effects [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ATM serine/threonine kinase (ATM) DTT ATM 8.10E-01 -0.01 -0.02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Altered redox mitochondrial biology in the neurodegenerative disorder fragile X-tremor/ataxia syndrome: use of antioxidants in precision medicine. Mol Med. 2016 Oct;22:548-559. doi: 10.2119/molmed.2016.00122. Epub 2016 Jun 30.