Details of the Drug

General Information of Drug (ID: DMZNIAG)

• Drug Name: LS-172108
• Synonyms: Tirilazad; Tirilazad (INN); LS-172108; PNU 74006F; RBKASMJPSJDQKY-RBFSKHHSSA-N; SCHEMBL483318; Tirilazad [INN:BAN]; Tirilazadum; Tirilazadum [INN-Latin]; U 74006; YD064E883I; ZINC43133316; tirilazad of tirilazad; 110101-66-1; 21-[4-(2,6-Di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]-16-methylpregna-1,4,9(11)-triene-3,20-dione; AC1L2XOZ; C38H52N6O2; CHEBI:135853; CHEMBL1630578; D08606; DB13050; Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)erazinyl)-16-methyl-, (16alpha)-; S048; UNII-YD064E883I
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 624.9
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C38H52N6O2
  IUPAC Name: (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
  Canonical SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C
  InChI: RBKASMJPSJDQKY-RBFSKHHSSA-N
  InChIKey: 1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1
• Cross-matching ID:
  PubChem CID: 104903
  ChEBI ID: CHEBI:135853
  CAS Number: 110101-66-1
  DrugBank ID: DB13050
  INTEDE ID: DR1603

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[1]

References

• [1] Biotransformation of tirilazad in human: 1. Cytochrome P450 3A-mediated hydroxylation of tirilazad mesylate in human liver microsomes. J Pharmacol Exp Ther. 1996 May;277(2):982-90.