Details of the Drug Metabolite (DM)

General Information of Drug Metabolite (DM) (ID: DM020047)
DM Name
SPR719
Synonyms
Rodatristat|KAR5417|KAR-5417|1673568-73-4|Rodatristat [USAN]|RVT-1201/014|91D8378G2V|CHEMBL4104957|UNII-91D8378G2V|Rodatristat (USAN)|(3S)-8-(2-Amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic acid|(3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid|2,8-Diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, (3S)-|(3~{s})-8-[2-Azanyl-6-[(1~{r})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2-Tris(Fluoranyl)ethoxy]pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]decane-3-Carboxylic Acid|RODATRISTAT [INN]|SCHEMBL16561563|GTPL10647|EX-A5965|BDBM50233990|AKOS040742569|compound 15a [PMID: 28041831]|HY-120083|CS-0069458|D11317|(3S)-8-(2-AMINO-6-((1R)-1-(5-CHLORO(1,1'-BIPHENYL)-2-YL)-2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-4-YL)-2,8-DIAZASPIRO(4.5)DECANE-3-CARBOXYLIC ACID|(S)-8-(2-amino-6-((R)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid|6Z4
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 562 Topological Polar Surface Area 114
Heavy Atom Count 39 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11
PubChem CID
57524959
Complexity
840
Formula
C27H27ClF3N5O3
Canonical SMILES
C1CN(CCC12CC(NC2)C(=O)O)C3=CC(=NC(=N3)N)OC(C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F
InChI
InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
InChIKey
ZNSPHKJFQDEABI-NZQKXSOJSA-N
IUPAC name
(3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Full List of Drug-Metabolizing Enzyme (DME) Related to This DM
DME(s) Producing This DM through Metabolism
DME Name DME ID Reactant Reaction Related Drug REF
Cytochrome P450 3A4 (CYP3A4) DME0001
Tilidine
Oxidation - N-Dealkylation Tilidine [1]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021
Tilidine
Oxidation - N-Dealkylation Tilidine [1]
Full List of Drug(s) That Produce This DM By Metabolism
Tilidine DR5591 Approved Pain
References
1 Contribution of CYP2C19 and CYP3A4 to the formation of the active nortilidine from the prodrug tilidine

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