Details of the Drug

General Information of Drug (ID: DMXYN1H)

Drug Name
KAR5585
Synonyms
Rodatristat; Rodatristat [USAN]; UNII-507FY6OL37; SCHEMBL16573975; TZSZZENYCISATO-WIOPSUGQSA-N; 507FY6OL37; Ethyl (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-carboxylate; (S)-ethyl 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-carboxylate; 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
Indication
Disease Entry ICD 11 Status REF
Pulmonary arterial hypertension BB01.0 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 590
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H31ClF3N5O3
IUPAC Name
ethyl (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-carboxylate
Canonical SMILES
CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
InChI
InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
InChIKey
TZSZZENYCISATO-WIOPSUGQSA-N
Cross-matching ID
PubChem CID
92045025
CAS Number
1673571-51-1
UNII
91D8378G2V
DrugBank ID
DB18478
TTD ID
D0VS3W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tryptophan 5-hydroxylase 1 (TPH1) TTZSJHV TPH1_HUMAN Not Available [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)