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]

• #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
  CAS Number: 2143061-82-7
  TTD ID: D06XCP

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]
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	OT2YYI1A	MCL1_HUMAN	Post-Translational Modifications	[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]

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

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.