Details of the Drug

General Information of Drug (ID: DMPWBM2)

Drug Name

APG-2575

Synonyms

Bcl-2/Bcl-xl inhibitor 1; 2180923-05-9; OSL3FEZ1IF; UNII-OSL3FEZ1IF; SCHEMBL20580489; US10221174, Compound 6; BDBM361577; HY-129179; CS-0103865; (S)-N-((4-(((1,4-dioxan-2-yl)methyl)amino)-3- nitrophenyl)sulfonyl)-2-((1H-pyrrolo[2,3-b]pyridin- 5-yl)oxy)-4-(4-((6-(4-chlorophenyl)spiro[3.5]non-6- en-7-yl)methyl)piperazin-1-yl)benzamide; Benzamide, 4-(4-((6-(4-chlorophenyl)spiro(3.5)non-6-en-7-yl)methyl)-1-piperazinyl)-N-((4-(((2S)-1,4-dioxan-2-ylmethyl)amino)-3-nitrophenyl)sulfonyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)-

Indication

Disease Entry	ICD 11	Status	REF
Chronic lymphocytic leukaemia	2A82.0	Phase 1/2	[1]
Small lymphocytic lymphoma	2A82.0	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

882.4

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C45H48ClN7O8S
IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Canonical SMILES: C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NC[C@H]7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
InChI: InChI=1S/C45H48ClN7O8S/c46-33-4-2-30(3-5-33)39-25-45(12-1-13-45)14-10-32(39)28-51-16-18-52(19-17-51)34-6-8-38(42(23-34)61-35-22-31-11-15-47-43(31)49-26-35)44(54)50-62(57,58)37-7-9-40(41(24-37)53(55)56)48-27-36-29-59-20-21-60-36/h2-9,11,15,22-24,26,36,48H,1,10,12-14,16-21,25,27-29H2,(H,47,49)(H,50,54)/t36-/m0/s1
InChIKey: FNBXDBIYRAPDPI-BHVANESWSA-N

Cross-matching ID

PubChem CID: 137355972
CAS Number: 2180923-05-9
UNII: OSL3FEZ1IF
DrugBank ID: DB18054
TTD ID: D2Y7ZG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apoptosis regulator Bcl-2 (BCL-2)	TTJGNVC	BCL2_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

Chronic lymphocytic leukaemia

ICD Disease Classification

2A82.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Apoptosis regulator Bcl-2 (BCL-2)	DTT	BCL2	2.52E-02	0.17	0.72

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT04494503) Study of APG2575 Single Agent and Combination Therapy in Patients With Relapsed/Refractory CLL/SLL. U.S. National Institutes of Health.
2	A Novel BCL-2 Inhibitor APG-2575 Exerts Synthetic Lethality With BTK or MDM2-p53 Inhibitor in Diffuse Large B-Cell Lymphoma. Oncol Res. 2020 Sep 1;28(4):331-344.