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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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).