Details of the Drug

General Information of Drug (ID: DMC5MQD)

Drug Name

M2951

Synonyms

evobrutinib; Evobrutinib; UNII-ZA45457L1K; ZA45457L1K; 1415823-73-2; 1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one; 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one; Evobrutinib [INN]; GTPL9752; SCHEMBL14165673; QUIWHXQETADMGN-UHFFFAOYSA-N; MSC2364447C; MSC-2364447C; ZINC205623965; AKOS032954004; CS-6303; MSC 2364447; HY-101215; A250 [WO2012170976]; N-[(1-acryloylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine; 1-(4-((6-Amin

Indication

Disease Entry	ICD 11	Status	REF
Multiple sclerosis	8A40	Phase 2	[1]
Rheumatoid arthritis	FA20	Phase 2	[2]
Systemic lupus erythematosus	4A40.0	Phase 1	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

429.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H27N5O2
IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
Canonical SMILES: C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI: InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71479709
CAS Number: 1415823-73-2
UNII: ZA45457L1K
DrugBank ID: DB15170
TTD ID: D0QX8X

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)