Details of the Drug

General Information of Drug (ID: DM7QGHO)

Drug Name
AZD5991
Synonyms KBQCEQAXHPIRTF-UHFFFAOYSA-N; AZD-5991 (Racemate); 2143061-81-6; UNII-E3T5XXY9HX; E3T5XXY9HX; SCHEMBL19472011; EX-A2673; HY-101533A; CS-0077938; E4W
Indication
Disease Entry ICD 11 Status REF
Haematological malignancy 2B33.Y Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 672.3
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C35H34ClN5O3S2
IUPAC Name
17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
Canonical SMILES
CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C
InChI
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChIKey
KBQCEQAXHPIRTF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
131634760
ChEBI ID
CHEMBL4297482
CAS Number
2143061-82-7
UNII
E3T5XXY9HX
DrugBank ID
DB14792
TTD ID
D06XCP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
E3 ubiquitin-protein ligase HUWE1 (HUWE1) OTFH6BJS HUWE1_HUMAN Gene/Protein Processing [2]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [2]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [2]
Phorbol-12-myristate-13-acetate-induced protein 1 (PMAIP1) OTXEE550 APR_HUMAN Gene/Protein Processing [2]
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (INPPL1) OTCDAVBQ SHIP2_HUMAN Gene/Protein Processing [2]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Haematological malignancy
ICD Disease Classification 2B33.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
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 Mechanisms of MCL-1 Protein Stability Induced by MCL-1 Antagonists in B-Cell Malignancies. Clin Cancer Res. 2023 Jan 17;29(2):446-457. doi: 10.1158/1078-0432.CCR-22-2088.