Details of the Drug

General Information of Drug (ID: DMRG1X3)

Drug Name

Pirtobrutinib

Synonyms

BTK inhibitor 16; 2101700-15-4; Pirtobrutinib [USAN]; UNII-JNA39I7ZVB; JNA39I7ZVB; LOXO-305; SCHEMBL19014257; WHO 11681; HY-131328; LY3527727; CS-0133286; (S)-5-Amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide; 1H-Pyrazole-4-carboxamide, 5-amino-3-(4-(((5-fluoro-2-methoxybenzoyl)amino)methyl)phenyl)-1-((1S)-2,2,2-trifluoro-1-methylethyl)-

Indication

Disease Entry	ICD 11	Status	REF
Non-hodgkin lymphoma	2B33.5	Approved	[1]
Chronic lymphocytic leukaemia	2A82.0	Phase 3	[2]
Small lymphocytic lymphoma	2A82.0	Phase 3	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

479.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H21F4N5O3
IUPAC Name: 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
Canonical SMILES: C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
InChI: InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKey: FWZAWAUZXYCBKZ-NSHDSACASA-N

Cross-matching ID

PubChem CID: 129269915
CAS Number: 2101700-15-4
TTD ID: DXP04H

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

Non-hodgkin lymphoma

ICD Disease Classification

2B33.5

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	FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 216059.
2	ClinicalTrials.gov (NCT04666038) Study of LOXO-305 Versus Investigator's Choice (IdelaR or BR) in Patients With CLL or SLL. U.S. National Institutes of Health.
3	Targeting BTK in CLL: Beyond Ibrutinib. Curr Hematol Malig Rep. 2019 Jun;14(3):197-205.