Details of the Drug

General Information of Drug (ID: DMLH546)

Drug Name
FR236913
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): 0 Molecular Weight (mw) 446.5
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H26N6O3
IUPAC Name
1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
Canonical SMILES
C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N
InChI
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
InChIKey
KCCUBLLGAMGDJL-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
447546
DrugBank ID
DB02830
TTD ID
D0V6TX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine deaminase (ADA) TTLP57V ADA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.