Details of the Drug

General Information of Drug (ID: DM0W2QB)

Drug Name
2-Cyclopropylmethylenepropanal
Synonyms 2-Cyclopropylmethylenepropanal; AC1NRALT; (2S)-3-cyclopropyl-2-methylpropanal
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) 112.17
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C7H12O
IUPAC Name
(2S)-3-cyclopropyl-2-methylpropanal
Canonical SMILES
C[C@@H](CC1CC1)C=O
InChI
InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1
InChIKey
NOQCSSAEKDLHCI-LURJTMIESA-N
Cross-matching ID
PubChem CID
5287974
DrugBank ID
DB03736
TTD ID
D09RQD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensinogenase renin (REN) TTB2MXP RENI_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.