Details of the Drug

General Information of Drug (ID: DMZY41U)

• Drug Name: Para-Isopropylaniline
• Synonyms: 4-ISOPROPYLANILINE; 99-88-7; Cumidine; 4-Aminocumene; p-Isopropylaniline; p-Cumidine; 4-(Propan-2-Yl)Aniline; 4-Amino-1-isopropylbenzene; PARA-ISOPROPYLANILINE; Cumene, p-amino-; Aniline, p-isopropyl-; Benzenamine, 4-(1-methylethyl)-; Cumidene; UNII-0D54T7V7XL; 4-propan-2-ylaniline; 4-(2-propyl)aniline; NSC 7198; 4-Isopropylaniline, 99%; 0D54T7V7XL; .beta.-(4-Aminophenyl)propane; LRTFPLFDLJYEKT-UHFFFAOYSA-N; 4-(methylethyl)phenylamine; ss-(4-Aminophenyl)Propane; Iso; 4-(1-methylethyl)aniline; cumidin; beta-(4-Aminophenyl)propane

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); 135.21
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C9H13N
  IUPAC Name: 4-propan-2-ylaniline
  Canonical SMILES: CC(C)C1=CC=C(C=C1)N
  InChI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
  InChIKey: LRTFPLFDLJYEKT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 7464
  ChEBI ID: CHEBI:43405
  CAS Number: 99-88-7
  DrugBank ID: DB02114
  TTD ID: D0D7HZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_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
Pancreatic elastase 1 (CELA1)	DTT	CELA1	8.56E-02	0.06	0.25
Pancreatic elastase 1 (CELA1)	DTT	CELA1	3.82E-02	0.19	0.7

References

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