Details of the Drug

General Information of Drug (ID: DMFULZO)

Drug Name
Macrocyclic tripeptide motif
Synonyms macrocyclic tripeptide motif; CHEMBL317974
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 731.8
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C36H45N9O8
IUPAC Name
N-[(3R,7Z,9R,12S,16R,19R)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
Canonical SMILES
C1C[C@@H]2C(=O)N[C@@H](C(=O)C(=O)N[C@H](C(=O)N[C@@H](/C=C\\C(=O)NC[C@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
InChI
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27-,28+,29+/m0/s1
InChIKey
CDWXSPKJKIUEQF-SMUYMMTFSA-N
Cross-matching ID
PubChem CID
44331282
TTD ID
D0RQ2T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cationic trypsinogen (PRSS1) TT2WR1T TRY1_HUMAN Inhibitor [1]
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif, Bioorg. Med. Chem. Lett. 6(24):2947-2952 (1996).