Details of the Drug

General Information of Drug (ID: DMQKMX3)

Drug Name
alpha-propyldopacetamide
Synonyms
alpha-Propyldopacetamide; 2-(3,4-Dihydroxyphenyl)pentanamide; 154-62-1; a-propyldopacetamide; Dihydroxyphenylvaleramide; EINECS 205-830-9; Benzeneacetamide,3,4-dihydroxy-a-propyl-,(aR)-; Benzeneacetamide,3,4-dihydroxy-a-propyl-,(aS)-; .alpha.-Propyldopacetamide; ACMC-20mn67; ACMC-20mn66; AC1Q5IT3; AC1L2R8E; GTPL5095; CTK8G6411; GDXQWRJYXZXWMT-UHFFFAOYSA-N; MolPort-003-894-618; KUC106729N; 2-(3,4-Dihydroxyphenyl)valeramide; AKOS024285098; a-propyl-3,4-dihydroxyphenyl-acetamide; MCULE-1302132273
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 209.24
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H15NO3
IUPAC Name
2-(3,4-dihydroxyphenyl)pentanamide
Canonical SMILES
CCCC(C1=CC(=C(C=C1)O)O)C(=O)N
InChI
InChI=1S/C11H15NO3/c1-2-3-8(11(12)15)7-4-5-9(13)10(14)6-7/h4-6,8,13-14H,2-3H2,1H3,(H2,12,15)
InChIKey
GDXQWRJYXZXWMT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
101635
CAS Number
154-62-1
TTD ID
D0IT5D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
L-Tryptophan hydroxylase 2 (TPH2) TT3KLDP TPH2_HUMAN Inhibitor [2]
Tryptophan 5-hydroxylase 1 (TPH1) TTZSJHV TPH1_HUMAN Inhibitor [3]
Tyrosine 3-monooxygenase (TH) TTUHP71 TY3H_HUMAN Inhibitor [4]
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
Tyrosine 3-monooxygenase (TH) DTT TH 9.10E-04 -2.73 -1.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 5095).
2 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. (Target id: 1242).
3 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. (Target id: 1241).
4 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. (Target id: 1243).