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

Topological Polar Surface Area (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

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Phase II study of obatoclax mesylate (GX15-070), a small-molecule BCL-2 family antagonist, for patients with myelofibrosis. Clin Lymphoma Myeloma Leuk. 2010 Aug;10(4):285-9.
3	Clinical pipeline report, company report or official report of Prelude Therapeutics.
4	Clinical pipeline report, company report or official report of AbbVie.
5	MCL1 inhibitors S63845/MIK665 plus Navitoclax synergistically kill difficult-to-treat melanoma cells. Cell Death Dis. 2020 Jun 8;11(6):443.
6	Clinical pipeline report, company report or official report of Amgen.
7	Mcl-1 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Feb;27(2):163-178.