Details of the Drug

General Information of Drug (ID: DMG4NQV)

Drug Name
PMID24418773C37
Synonyms GTPL8612; BDBM50447515
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 522.6
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H38N6O4
IUPAC Name
2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
Canonical SMILES
C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
InChI
InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
InChIKey
CHAFCBBAYJKFNL-RPWUZVMVSA-N
Cross-matching ID
PubChem CID
76328755
ChEBI ID
CHEMBL3115901
TTD ID
D0V7TH
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
Vitamin K-dependent protein C (PROC) TTZUXYS PROC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and SAR of a series of activated protein C (APC) inhibitors with selectivity against thrombin for the treatment of haemophilia. Bioorg Med Chem Lett. 2014 Feb 1;24(3):821-7.