Details of the Drug

General Information of Drug (ID: DMTUVCG)

Drug Name

MIK665

Synonyms

1799631-75-6; (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid; (R)-2-((5-(3-chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)oxy)-3-(2-((2-(2-methoxyphenyl)pyrimidin-4-yl)methoxy)phenyl)propanoic acid; MIK-665; S-64315; SCHEMBL16815710; EX-A2912; NSC809971; NSC-809971; MIK665; S-64315; HY-112218; CS-0044179; (5R)-(R)-2-((5-(3-Chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)oxy)-3-(2-((2-(2-methoxyphenyl)pyrimidin-4-yl)methoxy)phenyl)propanoic acid; 1799831-02-9; OK5

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

875.4

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C47H44ClFN6O6S
IUPAC Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
Canonical SMILES: CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=NC(=NC=C6)C7=CC=CC=C7OC)C(=O)O)C8=CC=C(C=C8)F
InChI: InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1
InChIKey: PKYIMGFMRFVOMB-LDLOPFEMSA-N

Cross-matching ID

PubChem CID: 118157243
UNII: 801XYWHNOS
DrugBank ID: DB17559
TTD ID: D7LC8N

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	DTT	MCL1	1.06E-04	1.29	2.97

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT02979366) Phase I Study of S64315 Administred Intravenously in Patients With Acute Myeloid Leukaemia or Myelodysplastic Syndrome. U.S. National Institutes of Health.
2	MCL1 inhibitors S63845/MIK665 plus Navitoclax synergistically kill difficult-to-treat melanoma cells. Cell Death Dis. 2020 Jun 8;11(6):443.