Details of the Drug

General Information of Drug (ID: DMPT0MB)

Drug Name
2-(cyclohexylamino)benzoic acid
Synonyms
2-(cyclohexylamino)benzoic acid; 10286-53-0; 2-CYCLOHEXYLAMINO-BENZOIC ACID; Oprea1_006076; SCHEMBL3274851; DTXSID60600368; MolPort-005-940-199; KS-00003TL8; ZINC21999434; AKOS009313819; DB07038; TS-03143; AJ-80046; Z1945984208
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) 219.28
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H17NO2
IUPAC Name
2-(cyclohexylamino)benzoic acid
Canonical SMILES
C1CCC(CC1)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
InChIKey
JSXMFCCPQQJLCR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19826721
CAS Number
10286-53-0
DrugBank ID
DB07038
TTD ID
D08XCD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_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
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
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.