Details of the Drug

General Information of Drug (ID: DM3EDQ1)

• Drug Name: 3-(pyridin-3-yl)prop-2-yn-1-amine
• Synonyms: 3-(pyridin-3-yl)prop-2-yn-1-amine; 777856-62-9; 2-PROPYN-1-AMINE, 3-(3-PYRIDINYL)-; CHEMBL360541; SCHEMBL3603698; CTK2G6074; BDBM12348; DTXSID90460412; MolPort-014-472-743; BGKUWZFWNZFRMO-UHFFFAOYSA-N; ZINC13607158; nicotine 3-heteroaromatic analogue 3a; AKOS010148504; MCULE-3042424640; NE58716; US8609708, 3; Z1333761438

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 132.16
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H8N2
  IUPAC Name: 3-pyridin-3-ylprop-2-yn-1-amine
  Canonical SMILES: C1=CC(=CN=C1)C#CCN
  InChI: InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
  InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11263510
  CAS Number: 777856-62-9
  TTD ID: D0O1HH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

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
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

References

• [1] Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization. J Med Chem. 2006 Nov 30;49(24):6987-7001.