Details of the Drug

General Information of Drug (ID: DMU72KL)

Drug Name

ICP-022

Synonyms

Orelabrutinib; 1655504-04-3; UNII-WJA5UO9E10; WJA5UO9E10; 4-yl]pyridine-3-carboxamide; ICP022; 2-(4-phenoxyphenyl)-6-[1-(prop-2-enoyl)piperidin-; 6-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)nicotinamide; Orelabrutinib [INN]; orelabrutinib (proposed INN); SCHEMBL16597834; US9951056, Example 3; GTPL10629; BDBM389631; EX-A3442; NSC826039; s9600; NSC-826039; example 3 [WO2015048662A2]; DB-091042; HY-129390; CS-0105163; 2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide; 3-Pyridinecarboxamide, 6-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-; 6-(1-(1-Oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-3-pyridinecarboxamide

Indication

Disease Entry	ICD 11	Status	REF
Chronic lymphocytic leukaemia	2A82.0	Phase 3	[1]
Small lymphocytic lymphoma	2A82.0	Phase 3	[1]
Diffuse large B-cell lymphoma	2A81	Phase 2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

427.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H25N3O3
IUPAC Name: 2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
Canonical SMILES: C=CC(=O)N1CCC(CC1)C2=NC(=C(C=C2)C(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI: InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
InChIKey: MZPVEMOYADUARK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 91667513
CAS Number: 1655504-04-3
TTD ID: DUTJ12

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
Tyrosine-protein kinase BTK (ATK)	TTGM6VW	BTK_HUMAN	Inhibitor	[3]

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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
Tyrosine-protein kinase BTK (ATK)	DTT	BTK	3.54E-01	0.24	0.56

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT04578613) ICP-022 Versus Chlorambucil Combined With Rituximab in the Treatment of Untreated CLL/SLL. U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT04438005) A Study of ICP-022 in Patients With R/R DLBCL (DLBCL). U.S. National Institutes of Health.
3	Clinical pipeline report, company report or official report of InnoCare Pharma.