Details of the Drug

General Information of Drug (ID: DMTEA9C)

Drug Name
ABBV-744
Synonyms
OEDSFMUSNZDJFD-UHFFFAOYSA-N; 2138861-99-9; N-ethyl-4-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide; ABBV 744; SCHEMBL19463409; EX-A2713; ACN-054460; HY-112090; CS-0043318
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 1 [1]
Prostate cancer 2C82.0 Phase 1 [1]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 491.6
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H30FN3O4
IUPAC Name
N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Canonical SMILES
CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C
InChI
InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
InChIKey
OEDSFMUSNZDJFD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132010322
ChEBI ID
CHEMBL4297454
CAS Number
2138861-99-9
TTD ID
D05ICT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain-containing protein 2 (BRD2) TTDP48B BRD2_HUMAN Inhibitor [1]
Bromodomain-containing protein 3 (BRD3) TTHE657 BRD3_HUMAN Inhibitor [1]
Bromodomain-containing protein 4 (BRD4) TTRA6BO BRD4_HUMAN Inhibitor [1]
HUMAN bromodomain-containing protein 2 (BRD2) TTNISW6 BRD2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Gene/Protein Processing [3]
Histone H2AX (H2AX) OT18UX57 H2AX_HUMAN Gene/Protein Processing [3]
Microtubule-associated proteins 1A/1B light chain 3B (MAP1LC3B) OTUYHB84 MLP3B_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 8 (MAPK8) OTEREYS5 MK08_HUMAN Post-Translational Modifications [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [3]
Serine-protein kinase ATM (ATM) OTQVOHLT ATM_HUMAN Post-Translational Modifications [3]
Small ribosomal subunit protein eS6 (RPS6) OTT4D1LN RS6_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
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
Bromodomain-containing protein 3 (BRD3) DTT BRD3 8.51E-01 -0.03 -0.13
Bromodomain-containing protein 2 (BRD2) DTT BRD2 6.53E-02 -0.05 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Uncovering the Role of BRD2 in COVID-19. 2020-03-19
3 ABBV-744 induces autophagy in gastric cancer cells by regulating PI3K/AKT/mTOR/p70S6k and MAPK signaling pathways. Neoplasia. 2023 Nov;45:100936. doi: 10.1016/j.neo.2023.100936. Epub 2023 Sep 26.