Details of the Drug

General Information of Drug (ID: DMBZ0QY)

Drug Name
CHAP1
Synonyms CHEMBL99392; chap-1; CHAP1; AC1OCEVW; BDBM50082325
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 577.7
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H39N5O6
IUPAC Name
6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
Canonical SMILES
C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO
InChI
InChI=1S/C31H39N5O6/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t23-,24-,25-,26+/m0/s1
InChIKey
FQWUNUXAOHTLLG-ASDGIDEWSA-N
Cross-matching ID
PubChem CID
6917986
TTD ID
D0P1HZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.