Details of the Drug

General Information of Drug (ID: DMIFV58)

Drug Name
PMID26924192-Compound-31
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 530.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H34N6O4
IUPAC Name
13-[2-ethoxy-4-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Canonical SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(C2)N3CCCC3)NC4=NC=C5C(=C4)N(C6=C(C(=O)N5C)OC=C6)C
InChI
InChI=1S/C29H34N6O4/c1-4-38-25-15-19(28(36)35-13-9-20(18-35)34-11-5-6-12-34)7-8-21(25)31-26-16-23-24(17-30-26)33(3)29(37)27-22(32(23)2)10-14-39-27/h7-8,10,14-17,20H,4-6,9,11-13,18H2,1-3H3,(H,30,31)
InChIKey
MABJPFUJXNIKGP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124182114
TTD ID
D0CB8D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain-containing protein 4 (BRD4) TTRA6BO BRD4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Bromodomain-containing protein 4 (BRD4) DTT BRD4 3.27E-01 0.02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.