Details of the Drug

General Information of Drug (ID: DMPUBK8)

Drug Name
BIO-306
Synonyms AC1L1H3K; CTK6E1327; CCG-204816; NCGC00162232-03; NCGC00162232-02; NCGC00162232-01; AB00513961; AB00513961_07; 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 458.4
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H31Cl2N2O4-
IUPAC Name
4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
Canonical SMILES
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1
InChIKey
IEKOTSCYBBDIJC-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
3959
TTD ID
D01WVJ
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Migraine
ICD Disease Classification 8A80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacologic therapeutics for cardiac reperfusion injury. Expert Opin Emerg Drugs. 2007 Sep;12(3):367-88.