Details of the Drug

General Information of Drug (ID: DMJ53DR)

Drug Name
US10035778, Example 16
Synonyms
SCHEMBL19067135; BDBM279575; US10035778, Example 16; Preparation of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 573.9
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C23H23ClF3N5O7
IUPAC Name
(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
Canonical SMILES
C1C(CN=C(N1)NC2=CC(=CC(=C2)C(=O)NCC(=O)N[C@@H](CC(=O)O)C3=CC(=CC(=C3)Cl)OC(F)(F)F)O)O
InChI
InChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
InChIKey
BQYBIJDRTDZCAJ-SFHVURJKSA-N
Cross-matching ID
PubChem CID
130177149
ChEBI ID
CHEMBL5770209
TTD ID
D04KXV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin beta-8 (ITGB8) TTIF29E ITB8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Meta-azacyclic amino benzoic acid derivatives as pan integrin antagonists. US10035778.