Details of the Drug

General Information of Drug (ID: DMNG4B1)

• Drug Name: Cyclohexylglycine-(2S)-cyanopyrrolidine
• Synonyms: Chg-Pro-CN; CHEMBL307636; cyclohexylglycine-(2S)-cyanopyrrolidine; BMCL15687 Compound 3; SCHEMBL14392566; BDBM11694; Cyclohexylglycine-(2S)-cyanopyrolidine 3; Cyclohexylglycine-(2S)-cyanopyrrolidine 2

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); 235.33
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H21N3O
  IUPAC Name: (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile
  Canonical SMILES: C1CCC(CC1)[C@@H](C(=O)N2CCC[C@H]2C#N)N
  InChI: InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
  InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
• Cross-matching ID:
  PubChem CID: 11075394
  TTD ID: D0T2EW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 4 (DPP-4)	TTDIGC1	DPP4_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
Dipeptidyl peptidase 4 (DPP-4)	DTT	DPP4	9.54E-01	-0.27	-1.85

References

• [1] 2-[3-[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethylamino]-3-methyl-1-oxobutyl]- 1,2,3,4-tetrahydroisoquinoline: a potent, selective, and orally bioava... J Med Chem. 2006 Jan 12;49(1):373-80.