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
ATC Code
: LS-172108
N07XA: Gangliosides and ganglioside derivatives
N07X: OTHER NERVOUS SYSTEM DRUGS
N07: OTHER NERVOUS SYSTEM DRUGS
N: NERVOUS SYSTEM
N07XX01: LS-172108
N07XX: Other nervous system drugs
N07X: OTHER NERVOUS SYSTEM DRUGS
N07: OTHER NERVOUS SYSTEM DRUGS
N: NERVOUS SYSTEM
Structure
3D MOL 2D MOL
#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
InChI=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
InChIKey
RBKASMJPSJDQKY-RBFSKHHSSA-N
Cross-matching ID
PubChem CID
104903
ChEBI ID
CHEMBL135853
CAS Number
110101-66-1
UNII
YD064E883I
DrugBank ID
DB13050
INTEDE ID
DR1603
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.