Details of the Drug

General Information of Drug (ID: DM5U1LN)

Drug Name
aloisine A
Synonyms
ALOISINE A; 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol; 496864-16-5; RP107; 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE; CHEMBL75680; 7-n-Butyl-6-(4-hydroxyphenyl)[5H]pyrrolo[2,3-b]pyrazine; RP-107; ALH; 4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol; 1ung; SCHEMBL80147; BDBM7377; GTPL5924; AC1NS169; 4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-phenol; CHEBI:93641; CTK8D4068; DTXSID30416115; HMS3229A14; RM-39; BCP26893; ZINC2540737; ACT06534; IN1539; HSCI1_000219; MFCD04973541; AKOS005145972; CCG-206814; DB07364; RTC-063070; AJ-39131
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.33
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17N3O
IUPAC Name
4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
Canonical SMILES
CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
InChIKey
PRIGRJPRGZCFAS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
448912
ChEBI ID
CHEMBL75680
CAS Number
496864-16-5
DrugBank ID
DB07364
TTD ID
D02XHC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin A2 (CCNA2) TTAMQ62 CCNA2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Inhibitor [1]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 5 (CDK5) TTL4Q97 CDK5_HUMAN Inhibitor [1]
G1/S-specific cyclin-E1 (CCNE1) TTCEJ4F CCNE1_HUMAN Inhibitor [1]
GSK3A messenger RNA (GSK3A mRNA) TTQWAU1 GSK3A_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Aloisines, a new family of CDK/GSK-3 inhibitors. SAR study, crystal structure in complex with CDK2, enzyme selectivity, and cellular effects. J Med Chem. 2003 Jan 16;46(2):222-36.