Details of the Drug

General Information of Drug (ID: DMCRQTH)

• Drug Name: L-371257
• Synonyms: 162042-44-6; L-371257; L-371,257; CHEMBL24781; L 371257; 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one; AC1OCFAC; NCGC00159562-01; SCHEMBL4954712; GTPL2252; CTK8E8747; DTXSID30426072; MolPort-023-276-417; ZINC3824080; BDBM50029649; ABP001011; AKOS024457081; API0009977; KB-78045; 1-[4-[(1-ACETYL-4-PIPERIDINYL)OXY]-2-METHOXYBENZOYL]-4-(2-OXO-2H-3,1-BENZOXAZIN-1(4H)-YL)PIPERIDINE; RT-013479; B7045; L014161; L371,257
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 507.6
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C28H33N3O6
  IUPAC Name: 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
  Canonical SMILES: CC(=O)N1CCC(CC1)OC2=CC(=C(C=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O)OC
  InChI: InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
  InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6918320
  CAS Number: 162042-44-6
  TTD ID: D08PAC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxytocin receptor (OTR)	TTSCIUP	OXYR_HUMAN	Inhibitor	[1]
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vasopressin V1a receptor (V1AR)	DTT	AVPR1A	8.89E-04	-0.12	-0.34

References

• [1] Oral oxytocin antagonists. J Med Chem. 2010 Sep 23;53(18):6525-38.