Details of the Drug

General Information of Drug (ID: DMPT01J)

• Drug Name: Ro-66-1168
• Synonyms: Ro-66-1168; CHEMBL1276275; 304025-53-4; Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]-; SCHEMBL5556763; YKAHCPSTICMMFK-ILFWFZRHSA-N; ZINC3985435; BDBM50330345; KB-74440; N-[2-[7-[[4beta-[4-[3-(2-Methoxybenzyloxy)propoxy]phenyl]piperidine-3alpha-yloxy]methyl]-1,2,3,4-tetrahydroquinoline-1-yl]ethyl]acetamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 601.8
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C36H47N3O5
  IUPAC Name: N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
  Canonical SMILES: CC(=O)NCCN1CCCC2=C1C=C(C=C2)CO[C@H]3CNCC[C@@H]3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5OC
  InChI: InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
  InChIKey: YKAHCPSTICMMFK-ILFWFZRHSA-N
• Cross-matching ID:
  PubChem CID: 9851682
  TTD ID: D04QIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[1]

References

• [1] Design and preparation of potent, nonpeptidic, bioavailable renin inhibitors. J Med Chem. 2009 Jun 25;52(12):3689-702.