Details of the Drug

General Information of Drug (ID: DMIFA0L)

Drug Name

APG-115

Synonyms

15Qau0SI9J; 15QAU0SI9J; UNII-15QAU0SI9J; 1818393-16-6; APG 115 [WHO-DD]; SCHEMBL17189805; Bicyclo(2.2.2)octane-1-carboxylic acid, 4-((((3'R,4'S,5'R)-6''-chloro-4'-(3-chloro-2-fluorophenyl)-1'-ethyl-1'',2''-dihydro-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3H)indol)-5'-yl)carbonyl)amino)-

Indication

Disease Entry	ICD 11	Status	REF
Prolymphocytic leukaemia	2A82.1	Phase 2	[1]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

642.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H38Cl2FN3O4
Canonical SMILES: CCN1[C@H]([C@@H]([C@]2(C13CCCCC3)C4=C(C=C(C=C4)Cl)NC2=O)C5=C(C(=CC=C5)Cl)F)C(=O)NC67CCC(CC6)(CC7)C(=O)O
InChI: InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1
InChIKey: YJCZPJQGFSSFOL-MNZPCBJKSA-N

Cross-matching ID

PubChem CID: 91972012
CAS Number: 1818393-16-6
TTD ID: D04SXL

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cellular tumor antigen p53 (TP53)	TT7SBF5	P53_HUMAN	Inhibitor	[2]
Ubiquitin-protein ligase E3 Mdm2 (MDM2)	TT08GJW	MDM2_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

Prolymphocytic leukaemia

ICD Disease Classification

2A82.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Ubiquitin-protein ligase E3 Mdm2 (MDM2)	DTT	MDM2	1.19E-04	0.05	0.16

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT04496349) A Study Evaluating APG-115 as a Single Agent or in Combination With APG-2575 in Subjects With T-PLL. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)