Details of the Drug

General Information of Drug (ID: DML8BT7)

Drug Name
PAS219
Synonyms
PAS219; CHEMBL24811; CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE; Fragment 15; AC1NR9QB; BDBM14685; DB03114; cyclohexylmethoxy(2-formylphenoxy)phosphinic acid; (cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid; cyclohexylmethyl (2-formylphenyl) hydrogen phosphate; Phosphoric acid (cyclohexylmethyl)2-formylphenyl ester; Phosphoric acid cyclohexylmethyl ester 2-formyl-phenyl ester
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) 298.27
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H19O5P
IUPAC Name
cyclohexylmethyl (2-formylphenyl) hydrogen phosphate
Canonical SMILES
C1CCC(CC1)COP(=O)(O)OC2=CC=CC=C2C=O
InChI
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
InChIKey
YBEVTZVQKMYQPM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5287461
DrugBank ID
DB03114
TTD ID
D07HBR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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